LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, 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 -2974.4643 -2974.4643 282441.19 -22291.721 -22291.721 891907.01 -2974.4643 0 100 -3020.4245 -3020.4245 6018.1532 9013.4754 14969.523 -5928.5384 -3020.4245 0 200 -3020.6143 -3020.6143 -3546.8193 -5882.9356 -2038.1575 -2719.3649 -3020.6143 0 300 -3020.7199 -3020.7199 48.137365 49.390867 16.020403 79.000823 -3020.7199 0 400 -3020.72 -3020.72 -67.470698 -35.723765 114.86819 -281.55652 -3020.72 0 500 -3020.7201 -3020.7201 -6.6320763 -9.0456457 -5.4684791 -5.3821042 -3020.7201 0 600 -3029.1296 -3029.1296 -4645.8413 1846.1193 -8032.8884 -7750.7548 -3029.1296 0 700 -3030.264 -3030.264 2841.0429 -1226.8965 -2960.071 12710.096 -3030.264 0 800 -3031.0758 -3031.0758 1860.0855 950.30304 3038.1004 1591.8531 -3031.0758 0 900 -3031.3428 -3031.3428 -3201.3558 -7431.1236 944.85866 -3117.8025 -3031.3428 0 1000 -3031.6274 -3031.6274 276.23003 -954.45385 -1258.2471 3041.391 -3031.6274 0 1100 -3031.6735 -3031.6735 392.72107 2666.6793 -5111.551 3623.0348 -3031.6735 0 1200 -3031.712 -3031.712 270.07451 52.747224 -453.03904 1210.5154 -3031.712 0 1300 -3031.7133 -3031.7133 -370.4524 -514.9529 -373.16167 -223.24261 -3031.7133 0 1400 -3031.7135 -3031.7135 33.946308 -50.484121 3.1884607 149.13458 -3031.7135 0 1500 -3031.7136 -3031.7136 18.300465 8.7926153 0.32490542 45.783875 -3031.7136 0 1600 -3031.7136 -3031.7136 23.661029 85.092929 -83.368345 69.258503 -3031.7136 0 1700 -3031.7136 -3031.7136 -3.2842914 35.909015 -24.400471 -21.361418 -3031.7136 0 1800 -3031.7136 -3031.7136 4.918638 6.2895068 -0.51167862 8.9780858 -3031.7136 0 1900 -3031.7136 -3031.7136 -8.7019785 -0.1271494 -15.930334 -10.048452 -3031.7136 0 2000 -3031.7136 -3031.7136 0.76942373 -0.0090558192 4.9510145 -2.6336875 -3031.7136 0 2100 -3031.7136 -3031.7136 0.20368476 1.0426529 -0.2527309 -0.17886777 -3031.7136 0 2200 -3031.7136 -3031.7136 -0.16217506 -0.34672195 -0.47175993 0.33195671 -3031.7136 0 2300 -3031.7136 -3031.7136 -1.2494054 -0.82751213 -1.2944478 -1.6262562 -3031.7136 0 2400 -3031.7136 -3031.7136 -0.50652615 -0.62970052 0.25113561 -1.1410135 -3031.7136 0 2500 -3031.7136 -3031.7136 -0.25925462 -0.30350898 -0.25351338 -0.22074152 -3031.7136 0 2600 -3031.7136 -3031.7136 0.090622754 0.037110696 0.043687424 0.19107014 -3031.7136 0 2700 -3031.7136 -3031.7136 0.0031046297 0.0019341253 0.0041165187 0.0032632452 -3031.7136 0 2756 -3031.7136 -3031.7136 0.0069448452 0.011716856 0.0014215011 0.0076961783 -3031.7136 0 Loop time of 11.0465 on 1 procs for 2756 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 = -2974.46428013 -3031.71363951 -3031.71363951 Force two-norm initial, final = 931.554 2.0178e-05 Force max component initial, final = 845.021 1.11273e-05 Final line search alpha, max atom move = 1 1.11273e-05 Iterations, force evaluations = 2756 5506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8104 | 6.8104 | 6.8104 | 0.0 | 61.65 Neigh | 2.9478 | 2.9478 | 2.9478 | 0.0 | 26.69 Comm | 0.47296 | 0.47296 | 0.47296 | 0.0 | 4.28 Output | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8147 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 1295 Dangerous builds = 784 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2756 -2974.1269 -2974.1269 281002.09 58610.424 -100837.51 885233.35 -2974.1269 0 2800 -3018.6391 -3018.6391 34289.605 211.04497 47097.37 55560.399 -3018.6391 0 2900 -3019.5381 -3019.5381 -3644.5519 1225.2072 -15596.69 3437.8275 -3019.5381 0 3000 -3020.3944 -3020.3944 72609.451 61065.554 55281.726 101481.07 -3020.3944 0 3100 -3028.7593 -3028.7593 18916.803 57035.923 6954.8742 -7240.3875 -3028.7593 0 3200 -3030.4352 -3030.4352 -1742.4722 -3831.0952 -11252.453 9856.1311 -3030.4352 0 3300 -3030.9489 -3030.9489 2055.0904 1206.7313 5071.9883 -113.44827 -3030.9489 0 3400 -3031.9369 -3031.9369 -1889.0637 -1036.7259 -243.04378 -4387.4214 -3031.9369 0 3500 -3032.1454 -3032.1454 -419.37589 1356.9419 78.56464 -2693.6342 -3032.1454 0 3600 -3032.2605 -3032.2605 112.58153 355.30118 -23.062584 5.5059914 -3032.2605 0 3700 -3032.3188 -3032.3188 -2469.1428 -3055.4694 -1319.8988 -3032.0602 -3032.3188 0 3800 -3032.375 -3032.375 1280.2532 2465.2739 -502.36842 1877.8543 -3032.375 0 3900 -3032.392 -3032.392 3.631475 56.064209 -6.0904133 -39.079371 -3032.392 0 4000 -3032.3953 -3032.3953 68.50375 47.849282 340.30065 -182.63868 -3032.3953 0 4100 -3032.3969 -3032.3969 8.7648285 -19.543191 5.0098028 40.827874 -3032.3969 0 4200 -3032.3974 -3032.3974 -18.701131 -10.198217 -5.9762939 -39.928883 -3032.3974 0 4300 -3032.3982 -3032.3982 -782.92503 -1581.4845 -403.77378 -363.51682 -3032.3982 0 4400 -3032.3984 -3032.3984 -3.3457695 -2.1963209 -2.9179882 -4.9229994 -3032.3984 0 4500 -3032.3984 -3032.3984 49.062397 61.00043 128.11372 -41.926956 -3032.3984 0 4600 -3032.3985 -3032.3985 5.2714941 3.8656728 7.5691281 4.3796814 -3032.3985 0 4700 -3032.3985 -3032.3985 2.4930563 22.413055 -2.5870136 -12.346872 -3032.3985 0 4800 -3032.3985 -3032.3985 1.2235231 1.8313079 1.0750782 0.76418321 -3032.3985 0 4900 -3032.3985 -3032.3985 0.049152212 -0.15914482 1.2861544 -0.97955296 -3032.3985 0 5000 -3032.3985 -3032.3985 -0.56698167 -0.13524397 -0.42872913 -1.1369719 -3032.3985 0 5100 -3032.3985 -3032.3985 -0.26817699 0.071453427 -0.64656423 -0.22942017 -3032.3985 0 5200 -3032.3985 -3032.3985 -0.013895771 -0.0037930128 -0.018482164 -0.019412137 -3032.3985 0 5300 -3032.3985 -3032.3985 0.0032227305 0.001486508 0.0066474386 0.0015342449 -3032.3985 0 5400 -3032.3985 -3032.3985 0.013983154 0.025527565 -0.00080867553 0.017230571 -3032.3985 0 5500 -3032.3985 -3032.3985 0.00095570566 0.00061325732 0.0010240891 0.0012297706 -3032.3985 0 5600 -3032.3985 -3032.3985 4.0414179e-05 -9.3096985e-06 3.4967198e-05 9.5585038e-05 -3032.3985 0 5700 -3032.3985 -3032.3985 -3.7259684e-05 -2.4536073e-05 -5.1859989e-05 -3.5382991e-05 -3032.3985 0 5800 -3032.3985 -3032.3985 6.9460675e-07 2.992316e-07 9.217838e-07 8.6280485e-07 -3032.3985 0 5894 -3032.3985 -3032.3985 3.0450258e-07 6.3443546e-07 -2.330217e-07 5.12094e-07 -3032.3985 0 Loop time of 12.4083 on 1 procs for 3138 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 = -2974.12685578 -3032.39845697 -3032.39845697 Force two-norm initial, final = 929.707 8.47752e-10 Force max component initial, final = 838.814 5.99747e-10 Final line search alpha, max atom move = 1 5.99747e-10 Iterations, force evaluations = 3138 6270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1918 | 8.1918 | 8.1918 | 0.0 | 66.02 Neigh | 2.8183 | 2.8183 | 2.8183 | 0.0 | 22.71 Comm | 0.57938 | 0.57938 | 0.57938 | 0.0 | 4.67 Output | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.818 | | | 6.59 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: 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 = 1260 Dangerous builds = 759 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5894 -3032.3985 -3032.3985 3.0327997e-07 6.3456278e-07 -2.3312246e-07 5.083996e-07 -3032.3985 0 5900 -3032.3985 -3032.3985 9.001169e-09 -4.8622467e-08 8.2092413e-08 -6.4664399e-09 -3032.3985 0 5943 -3032.3985 -3032.3985 -7.8418519e-10 -6.6446946e-08 -3.3379989e-08 9.7474379e-08 -3032.3985 0 Loop time of 0.133553 on 1 procs for 49 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 = -3032.39845697 -3032.39845697 -3032.39845697 Force two-norm initial, final = 8.3652e-10 1.3866e-10 Force max component initial, final = 6.01214e-10 9.23517e-11 Final line search alpha, max atom move = 1 9.23517e-11 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10472 | 0.10472 | 0.10472 | 0.0 | 78.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 1.75 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.04 Other | | 0.02643 | | | 19.79 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 = 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 : 5943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5943 -3032.0622 -3032.0622 1743.7146 -8838.1178 9458.5702 4610.6915 -3032.0622 0 6000 -3032.0693 -3032.0693 20.702539 2.8598568 -51.923817 111.17158 -3032.0693 0 6100 -3032.0695 -3032.0695 19.621716 -16.92452 34.709458 41.080209 -3032.0695 0 6200 -3032.0695 -3032.0695 -0.55598304 -1.1470604 -0.17352508 -0.34736362 -3032.0695 0 6300 -3032.0695 -3032.0695 -2.1744922 -5.4808433 -0.01898977 -1.0236436 -3032.0695 0 6400 -3032.0695 -3032.0695 -0.64890454 -0.35087833 -0.49423319 -1.1016021 -3032.0695 0 6500 -3032.0695 -3032.0695 0.17480337 0.35062983 0.44258522 -0.26880493 -3032.0695 0 6600 -3032.0695 -3032.0695 0.0075283618 -0.11255562 -0.034057113 0.16919782 -3032.0695 0 6700 -3032.0695 -3032.0695 -0.02501013 -0.24240703 0.10876905 0.058607586 -3032.0695 0 6800 -3032.0695 -3032.0695 0.0059201278 -0.011550845 0.014799288 0.014511941 -3032.0695 0 6900 -3032.0695 -3032.0695 -0.00099938324 0.0010801596 -0.0058808838 0.0018025745 -3032.0695 0 7000 -3032.0695 -3032.0695 0.0051784704 0.005406147 0.0052075381 0.0049217263 -3032.0695 0 7077 -3032.0695 -3032.0695 -1.2154228e-06 -8.6425909e-05 -8.2786023e-05 0.00016556566 -3032.0695 0 Loop time of 3.65264 on 1 procs for 1134 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 = -3032.06222172 -3032.0695361 -3032.0695361 Force two-norm initial, final = 13.0979 2.1033e-07 Force max component initial, final = 8.96149 1.56861e-07 Final line search alpha, max atom move = 1 1.56861e-07 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8239 | 2.8239 | 2.8239 | 0.0 | 77.31 Neigh | 0.36132 | 0.36132 | 0.36132 | 0.0 | 9.89 Comm | 0.16322 | 0.16322 | 0.16322 | 0.0 | 4.47 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.03 Other | | 0.3027 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 7077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7077 -3031.2326 -3031.2326 4410.4688 -7797.7271 9542.6301 11486.503 -3031.2326 0 7100 -3031.2612 -3031.2612 -477.80899 1269.5855 -2593.5903 -109.42213 -3031.2612 0 7200 -3031.2644 -3031.2644 -67.757259 34.305268 -285.08697 47.509928 -3031.2644 0 7300 -3031.2645 -3031.2645 -9.4909998 -23.832668 -2.3530761 -2.2872554 -3031.2645 0 7400 -3031.2645 -3031.2645 -1.8657734 -2.5801549 -1.9473335 -1.0698317 -3031.2645 0 7500 -3031.2645 -3031.2645 0.34624535 0.4201679 0.061598913 0.55696922 -3031.2645 0 7600 -3031.2645 -3031.2645 0.084431543 0.069114822 0.10290674 0.081273071 -3031.2645 0 7700 -3031.2645 -3031.2645 0.22216877 0.12626795 0.16857186 0.3716665 -3031.2645 0 7800 -3031.2645 -3031.2645 -0.26023212 -0.25446422 -0.58351108 0.057278942 -3031.2645 0 7900 -3031.2645 -3031.2645 -0.12522506 -0.11114371 -0.11764763 -0.14688382 -3031.2645 0 7924 -3031.2645 -3031.2645 0.021371985 0.038719319 0.075825476 -0.050428839 -3031.2645 0 Loop time of 2.90683 on 1 procs for 847 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.23258967 -3031.26450138 -3031.26450138 Force two-norm initial, final = 16.3533 0.000112758 Force max component initial, final = 10.8836 7.18427e-05 Final line search alpha, max atom move = 1 7.18427e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.288 | 2.288 | 2.288 | 0.0 | 78.71 Neigh | 0.29394 | 0.29394 | 0.29394 | 0.0 | 10.11 Comm | 0.094498 | 0.094498 | 0.094498 | 0.0 | 3.25 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.03 Other | | 0.2292 | | | 7.89 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 = 148 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 : 7924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7924 -3030.2022 -3030.2022 5842.2433 -6321.5039 8887.4387 14960.795 -3030.2022 0 8000 -3030.2509 -3030.2509 478.3927 1118.3459 634.37941 -317.54722 -3030.2509 0 8100 -3030.2524 -3030.2524 -4.1238348 -9.064764 -29.362928 26.056188 -3030.2524 0 8200 -3030.2524 -3030.2524 -17.251987 -17.434384 -34.612838 0.29126127 -3030.2524 0 8300 -3030.2524 -3030.2524 7.9660875 9.6620955 11.533897 2.7022702 -3030.2524 0 8400 -3030.2524 -3030.2524 -0.65346147 -0.78510964 -0.39610072 -0.77917406 -3030.2524 0 8456 -3030.2524 -3030.2524 -0.052052432 -0.47964743 0.49241942 -0.16892928 -3030.2524 0 Loop time of 1.985 on 1 procs for 532 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 = -3030.20220728 -3030.25244073 -3030.25244073 Force two-norm initial, final = 18.1221 0.000706071 Force max component initial, final = 14.1778 0.000466689 Final line search alpha, max atom move = 1 0.000466689 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 72.17 Neigh | 0.33642 | 0.33642 | 0.33642 | 0.0 | 16.95 Comm | 0.078047 | 0.078047 | 0.078047 | 0.0 | 3.93 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.03 Other | | 0.1372 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 182 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 : 8456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8456 -3029.1889 -3029.1889 5857.9482 -5217.5302 7419.8326 15371.542 -3029.1889 0 8500 -3029.237 -3029.237 -333.0906 -872.7645 191.08664 -317.59395 -3029.237 0 8600 -3029.2393 -3029.2393 -128.4815 -209.91791 0.33697546 -175.86357 -3029.2393 0 8700 -3029.2394 -3029.2394 21.964909 14.584627 28.819641 22.49046 -3029.2394 0 8800 -3029.2394 -3029.2394 -1.7906179 -1.4414937 -1.3042046 -2.6261553 -3029.2394 0 8900 -3029.2394 -3029.2394 -0.002538219 -0.00026939774 0.0032111002 -0.01055636 -3029.2394 0 9000 -3029.2394 -3029.2394 -0.00019733764 -0.0017239768 0.00054404527 0.00058791858 -3029.2394 0 9100 -3029.2394 -3029.2394 -4.74174e-05 -5.9864276e-05 -4.0144839e-05 -4.2243086e-05 -3029.2394 0 9200 -3029.2394 -3029.2394 -2.1306202e-07 -3.2449647e-07 -1.8592646e-07 -1.2876312e-07 -3029.2394 0 9299 -3029.2394 -3029.2394 -3.5551573e-08 -2.7631578e-08 -4.9469786e-08 -2.9553354e-08 -3029.2394 0 Loop time of 2.95889 on 1 procs for 843 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 = -3029.18894263 -3029.23941906 -3029.23941906 Force two-norm initial, final = 17.5233 8.18493e-11 Force max component initial, final = 14.5704 4.6898e-11 Final line search alpha, max atom move = 1 4.6898e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1002 | 2.1002 | 2.1002 | 0.0 | 70.98 Neigh | 0.4983 | 0.4983 | 0.4983 | 0.0 | 16.84 Comm | 0.096337 | 0.096337 | 0.096337 | 0.0 | 3.26 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.03 Other | | 0.2629 | | | 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: 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 = 195 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9299 -3028.3148 -3028.3148 5216.0611 -3955.7192 6266.835 13337.068 -3028.3148 0 9300 -3028.3172 -3028.3172 -3595.5858 -5303.2006 -2561.566 -2921.9907 -3028.3172 0 9400 -3028.3533 -3028.3533 -158.6492 -612.91502 151.99193 -15.024523 -3028.3533 0 9500 -3028.3534 -3028.3534 -4.0268281 -6.3541302 -4.755928 -0.9704261 -3028.3534 0 9600 -3028.3534 -3028.3534 0.27590708 -1.8486259 -0.80925402 3.4856012 -3028.3534 0 9700 -3028.3534 -3028.3534 3.5382251 6.8509032 -6.4157805 10.179553 -3028.3534 0 9800 -3028.3534 -3028.3534 -2.0951721 0.41446123 -1.194072 -5.5059055 -3028.3534 0 9900 -3028.3534 -3028.3534 -0.0094618744 -0.027129353 0.013964002 -0.015220272 -3028.3534 0 10000 -3028.3534 -3028.3534 -0.0060230925 -0.027850899 0.0054075509 0.0043740711 -3028.3534 0 10100 -3028.3534 -3028.3534 -5.0641105e-06 -3.3437558e-05 2.410151e-05 -5.8562836e-06 -3028.3534 0 10200 -3028.3534 -3028.3534 -1.2981671e-07 -3.6700058e-07 -1.2752171e-07 1.0507217e-07 -3028.3534 0 10207 -3028.3534 -3028.3534 -1.3242389e-07 -3.1246027e-09 -1.2103797e-07 -2.731091e-07 -3028.3534 0 Loop time of 3.08245 on 1 procs for 908 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.31476508 -3028.35340005 -3028.35340005 Force two-norm initial, final = 15.0054 3.08563e-10 Force max component initial, final = 12.6448 2.58925e-10 Final line search alpha, max atom move = 1 2.58925e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2198 | 2.2198 | 2.2198 | 0.0 | 72.02 Neigh | 0.39955 | 0.39955 | 0.39955 | 0.0 | 12.96 Comm | 0.13764 | 0.13764 | 0.13764 | 0.0 | 4.47 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0059505 | 0.0059505 | 0.0059505 | 0.0 | 0.19 Other | | 0.3192 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 10207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10207 -3027.6476 -3027.6476 3814.9952 -2821.8453 4204.2424 10062.589 -3027.6476 0 10300 -3027.67 -3027.67 -399.97464 -109.49166 -619.74519 -470.68707 -3027.67 0 10400 -3027.6702 -3027.6702 -1.255862 11.013962 3.2986865 -18.080234 -3027.6702 0 10500 -3027.6702 -3027.6702 -22.67799 -18.772266 -8.4440975 -40.817605 -3027.6702 0 10600 -3027.6702 -3027.6702 -0.22064243 0.026218476 -1.9214695 1.2333237 -3027.6702 0 10700 -3027.6702 -3027.6702 -0.26916555 1.6784761 -2.6137164 0.12774355 -3027.6702 0 10800 -3027.6702 -3027.6702 -0.003175983 -0.0059798428 0.0010777347 -0.004625841 -3027.6702 0 10832 -3027.6702 -3027.6702 -0.00018112358 -0.00064949374 -0.0006945552 0.00080067822 -3027.6702 0 Loop time of 2.28156 on 1 procs for 625 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 = -3027.64763305 -3027.67023058 -3027.67023058 Force two-norm initial, final = 11.1082 1.41741e-06 Force max component initial, final = 9.54228 7.59257e-07 Final line search alpha, max atom move = 1 7.59257e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.707 | 1.707 | 1.707 | 0.0 | 74.82 Neigh | 0.34258 | 0.34258 | 0.34258 | 0.0 | 15.02 Comm | 0.057371 | 0.057371 | 0.057371 | 0.0 | 2.51 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.03 Other | | 0.1737 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 169 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 : 10832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10832 -3027.2233 -3027.2233 2491.3625 -1632.639 2606.3019 6500.4248 -3027.2233 0 10900 -3027.2325 -3027.2325 271.83649 362.70033 148.25288 304.55626 -3027.2325 0 11000 -3027.2327 -3027.2327 6.8060888 -10.777746 33.266103 -2.0700909 -3027.2327 0 11100 -3027.2327 -3027.2327 1.6054394 6.2728131 5.1185939 -6.5750887 -3027.2327 0 11200 -3027.2327 -3027.2327 0.077962787 0.0044400488 0.027827424 0.20162089 -3027.2327 0 11300 -3027.2327 -3027.2327 -0.039689163 -0.079597338 -0.035519917 -0.0039502345 -3027.2327 0 11400 -3027.2327 -3027.2327 0.0061114642 0.0066548667 0.0081091882 0.0035703377 -3027.2327 0 11500 -3027.2327 -3027.2327 -0.0014782348 -0.0012557627 -0.0011786866 -0.0020002552 -3027.2327 0 11600 -3027.2327 -3027.2327 -9.107104e-07 6.6065872e-06 2.6297468e-06 -1.1968465e-05 -3027.2327 0 11693 -3027.2327 -3027.2327 -1.1262681e-07 -1.7024283e-08 -3.3220087e-07 1.1344734e-08 -3027.2327 0 Loop time of 2.84369 on 1 procs for 861 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 = -3027.22326665 -3027.23268854 -3027.23268854 Force two-norm initial, final = 7.09313 3.4748e-10 Force max component initial, final = 6.16526 3.151e-10 Final line search alpha, max atom move = 1 3.151e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1893 | 2.1893 | 2.1893 | 0.0 | 76.99 Neigh | 0.24981 | 0.24981 | 0.24981 | 0.0 | 8.78 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 4.15 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.03 Other | | 0.2854 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 138 Dangerous builds = 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 : 11693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11693 -3027.0581 -3027.0581 866.06306 -857.34656 958.24386 2497.2919 -3027.0581 0 11700 -3027.0591 -3027.0591 -146.74771 -117.20888 -303.11705 -19.917201 -3027.0591 0 11800 -3027.0596 -3027.0596 -16.098113 -6.1990724 -3.1024372 -38.992831 -3027.0596 0 11900 -3027.0596 -3027.0596 -3.0757292 8.0630557 8.1845677 -25.474811 -3027.0596 0 12000 -3027.0596 -3027.0596 3.2553048 1.5408102 1.402954 6.8221501 -3027.0596 0 12100 -3027.0596 -3027.0596 0.21936049 -0.10670439 1.4740572 -0.70927129 -3027.0596 0 12200 -3027.0596 -3027.0596 0.022129368 0.020516038 0.028845791 0.017026274 -3027.0596 0 12300 -3027.0596 -3027.0596 0.0011111598 0.0013869199 -0.010585532 0.012532091 -3027.0596 0 12355 -3027.0596 -3027.0596 -0.00049781546 -0.0016649314 3.5474143e-05 0.00013601083 -3027.0596 0 Loop time of 2.32473 on 1 procs for 662 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.05813087 -3027.05960111 -3027.05960111 Force two-norm initial, final = 2.77359 1.58724e-06 Force max component initial, final = 2.36877 1.57933e-06 Final line search alpha, max atom move = 1 1.57933e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7482 | 1.7482 | 1.7482 | 0.0 | 75.20 Neigh | 0.26209 | 0.26209 | 0.26209 | 0.0 | 11.27 Comm | 0.053684 | 0.053684 | 0.053684 | 0.0 | 2.31 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.03 Other | | 0.2599 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 142 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12355 -3027.1572 -3027.1572 -509.98834 343.66699 -520.07491 -1353.5571 -3027.1572 0 12400 -3027.1576 -3027.1576 95.654588 51.055228 95.305982 140.60255 -3027.1576 0 12500 -3027.1577 -3027.1577 1.8799835 2.3380298 2.721286 0.58063474 -3027.1577 0 12600 -3027.1577 -3027.1577 -0.046923965 1.1268693 -0.66370198 -0.60393923 -3027.1577 0 12700 -3027.1577 -3027.1577 0.81822271 1.0006931 0.57994827 0.87402677 -3027.1577 0 12800 -3027.1577 -3027.1577 -0.0030358557 -0.0055440886 -0.0093764314 0.0058129529 -3027.1577 0 12900 -3027.1577 -3027.1577 0.0034727331 0.0016684923 0.0079118277 0.00083787924 -3027.1577 0 12996 -3027.1577 -3027.1577 2.6578851e-05 2.7417778e-05 -2.0325731e-06 5.4351349e-05 -3027.1577 0 Loop time of 2.17027 on 1 procs for 641 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 = -3027.1572408 -3027.15765071 -3027.15765071 Force two-norm initial, final = 1.46831 8.66259e-08 Force max component initial, final = 1.28395 5.15563e-08 Final line search alpha, max atom move = 1 5.15563e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6823 | 1.6823 | 1.6823 | 0.0 | 77.52 Neigh | 0.20531 | 0.20531 | 0.20531 | 0.0 | 9.46 Comm | 0.064581 | 0.064581 | 0.064581 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.03 Other | | 0.2172 | | | 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: 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 = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12996 -3027.5159 -3027.5159 -1931.2504 1337.3029 -2011.2759 -5119.7781 -3027.5159 0 13000 -3027.5188 -3027.5188 -1269.8975 1393.4437 1661.6125 -6864.7488 -3027.5188 0 13100 -3027.522 -3027.522 87.699984 271.18475 116.98515 -125.06994 -3027.522 0 13200 -3027.522 -3027.522 -21.867206 -61.42834 -11.84438 7.6711024 -3027.522 0 13300 -3027.522 -3027.522 12.852514 14.257641 27.26963 -2.9697305 -3027.522 0 13400 -3027.522 -3027.522 -0.0036963327 9.1972221e-05 -0.00077132324 -0.010409647 -3027.522 0 13500 -3027.522 -3027.522 -4.2073844e-05 0.00012545583 0.00028515105 -0.0005368284 -3027.522 0 13523 -3027.522 -3027.522 9.6274476e-05 0.00076401033 -0.00088516986 0.00040998296 -3027.522 0 Loop time of 1.88278 on 1 procs for 527 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.51586305 -3027.52200642 -3027.52200642 Force two-norm initial, final = 5.5824 1.17948e-06 Force max component initial, final = 4.85637 8.39565e-07 Final line search alpha, max atom move = 1 8.39565e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.313 | 1.313 | 1.313 | 0.0 | 69.74 Neigh | 0.31468 | 0.31468 | 0.31468 | 0.0 | 16.71 Comm | 0.055947 | 0.055947 | 0.055947 | 0.0 | 2.97 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.03 Other | | 0.1984 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13523 -3028.1246 -3028.1246 -3137.4516 2597.8885 -3477.088 -8533.1554 -3028.1246 0 13600 -3028.1415 -3028.1415 624.73812 557.72888 677.50384 638.98165 -3028.1415 0 13700 -3028.1419 -3028.1419 0.46055157 29.299374 -14.183609 -13.73411 -3028.1419 0 13800 -3028.1419 -3028.1419 4.5471473 7.6353673 2.3533787 3.652696 -3028.1419 0 13900 -3028.1419 -3028.1419 -13.882071 12.266407 -14.069975 -39.842645 -3028.1419 0 14000 -3028.1419 -3028.1419 0.15789127 0.12503875 -0.238056 0.58669107 -3028.1419 0 14100 -3028.1419 -3028.1419 0.013081939 0.18792783 0.11422559 -0.2629076 -3028.1419 0 14200 -3028.1419 -3028.1419 -0.0054332152 0.10516072 0.24343669 -0.36489705 -3028.1419 0 14300 -3028.1419 -3028.1419 -0.053260715 0.0038304301 -0.057195658 -0.10641692 -3028.1419 0 14400 -3028.1419 -3028.1419 -0.0082463332 -0.014602546 -0.036232136 0.026095682 -3028.1419 0 14484 -3028.1419 -3028.1419 -0.028273583 0.0041893468 0.0070889217 -0.096099018 -3028.1419 0 Loop time of 3.39844 on 1 procs for 961 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 = -3028.12455464 -3028.14187383 -3028.14187383 Force two-norm initial, final = 9.43436 9.26991e-05 Force max component initial, final = 8.09342 9.11493e-05 Final line search alpha, max atom move = 1 9.11493e-05 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.541 | 2.541 | 2.541 | 0.0 | 74.77 Neigh | 0.58894 | 0.58894 | 0.58894 | 0.0 | 17.33 Comm | 0.075927 | 0.075927 | 0.075927 | 0.0 | 2.23 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.03 Other | | 0.1913 | | | 5.63 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 226 Dangerous builds = 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 : 14484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14484 -3028.9496 -3028.9496 -4330.6737 3365.9473 -4913.7042 -11444.264 -3028.9496 0 14500 -3028.9763 -3028.9763 -2331.692 -1562.8081 -4897.7162 -534.55156 -3028.9763 0 14600 -3028.9812 -3028.9812 -290.97537 -300.08884 -260.08712 -312.75016 -3028.9812 0 14700 -3028.9813 -3028.9813 4.1476389 37.022321 -81.126728 56.547323 -3028.9813 0 14800 -3028.9813 -3028.9813 -5.1307593 -11.845326 2.9470412 -6.4939933 -3028.9813 0 14900 -3028.9813 -3028.9813 -4.2154417 -0.70543197 -7.7788428 -4.1620504 -3028.9813 0 15000 -3028.9813 -3028.9813 -0.18431714 0.32516793 -0.29583036 -0.58228899 -3028.9813 0 15100 -3028.9813 -3028.9813 0.037403846 0.0083287629 -0.25198186 0.35586464 -3028.9813 0 15200 -3028.9813 -3028.9813 0.14124522 0.36488927 0.15814428 -0.09929789 -3028.9813 0 15289 -3028.9813 -3028.9813 -0.042990819 -0.040148273 -0.010051921 -0.078772263 -3028.9813 0 Loop time of 2.88648 on 1 procs for 805 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 = -3028.94956826 -3028.98126593 -3028.98126593 Force two-norm initial, final = 12.7099 9.16711e-05 Force max component initial, final = 10.853 7.47054e-05 Final line search alpha, max atom move = 1 7.47054e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0227 | 2.0227 | 2.0227 | 0.0 | 70.08 Neigh | 0.43161 | 0.43161 | 0.43161 | 0.0 | 14.95 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 3.53 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.03 Other | | 0.3293 | | | 11.41 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 227 Dangerous builds = 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 : 15289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15289 -3029.931 -3029.931 -5065.234 4474.8282 -6294.4207 -13376.11 -3029.931 0 15300 -3029.966 -3029.966 1400.3634 8234.7078 -2911.1616 -1122.4561 -3029.966 0 15400 -3029.9752 -3029.9752 -92.804678 -87.289969 -134.70334 -56.420719 -3029.9752 0 15500 -3029.9753 -3029.9753 5.3127211 -0.86924035 1.5595051 15.247899 -3029.9753 0 15600 -3029.9753 -3029.9753 1.3595098 6.8288647 -2.2016458 -0.54868947 -3029.9753 0 15700 -3029.9753 -3029.9753 -0.6345903 1.2758259 4.6996624 -7.8792592 -3029.9753 0 15800 -3029.9753 -3029.9753 -0.47798886 -0.95837564 -0.26397681 -0.21161413 -3029.9753 0 15900 -3029.9753 -3029.9753 -0.034381766 -0.029497097 -0.012993381 -0.06065482 -3029.9753 0 16000 -3029.9753 -3029.9753 0.00088360417 0.00096218987 0.00084494453 0.00084367812 -3029.9753 0 16100 -3029.9753 -3029.9753 2.0591128e-05 6.2451667e-05 -4.6220595e-05 4.5542313e-05 -3029.9753 0 16200 -3029.9753 -3029.9753 2.6466643e-07 4.2468501e-07 7.7095945e-07 -4.0164517e-07 -3029.9753 0 16232 -3029.9753 -3029.9753 -2.1539e-08 -6.1619074e-08 2.4975026e-08 -2.7972953e-08 -3029.9753 0 Loop time of 3.30899 on 1 procs for 943 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 = -3029.93100076 -3029.97526082 -3029.97526082 Force two-norm initial, final = 15.1943 1.4214e-10 Force max component initial, final = 12.6827 5.8405e-11 Final line search alpha, max atom move = 1 5.8405e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5244 | 2.5244 | 2.5244 | 0.0 | 76.29 Neigh | 0.39508 | 0.39508 | 0.39508 | 0.0 | 11.94 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 3.68 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.2665 | | | 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: 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 = 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 : 16232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16232 -3030.965 -3030.965 -5440.8703 5561.6814 -7566.9679 -14317.325 -3030.965 0 16300 -3031.0126 -3031.0126 130.15704 302.97641 47.557515 39.937196 -3031.0126 0 16400 -3031.0141 -3031.0141 13.876291 48.537803 -27.539297 20.630366 -3031.0141 0 16500 -3031.0141 -3031.0141 -6.467755 30.360216 -46.955261 -2.80822 -3031.0141 0 16600 -3031.0141 -3031.0141 -0.80544556 -1.294333 -1.2285309 0.10652726 -3031.0141 0 16700 -3031.0141 -3031.0141 0.57456168 -0.31019296 0.90857589 1.1253021 -3031.0141 0 16800 -3031.0141 -3031.0141 -0.35763991 -0.50595732 -1.0090342 0.4420718 -3031.0141 0 16900 -3031.0141 -3031.0141 0.17854608 -0.34898321 0.34157435 0.54304711 -3031.0141 0 17000 -3031.0141 -3031.0141 0.040008811 0.10196634 0.080570756 -0.062510658 -3031.0141 0 17036 -3031.0141 -3031.0141 0.01284605 0.027034933 0.083699551 -0.072196335 -3031.0141 0 Loop time of 2.81795 on 1 procs for 804 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 = -3030.9650142 -3031.01413199 -3031.01413199 Force two-norm initial, final = 16.7707 0.000108289 Force max component initial, final = 13.5722 7.93351e-05 Final line search alpha, max atom move = 1 7.93351e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1225 | 2.1225 | 2.1225 | 0.0 | 75.32 Neigh | 0.37488 | 0.37488 | 0.37488 | 0.0 | 13.30 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 4.09 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.03 Other | | 0.2043 | | | 7.25 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: 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 = 176 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 : 17036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17036 -3031.8782 -3031.8782 -4580.1967 6830.2654 -8599.0865 -11971.769 -3031.8782 0 17100 -3031.9143 -3031.9143 -105.65308 -79.030226 -101.14316 -136.78586 -3031.9143 0 17200 -3031.9154 -3031.9154 38.611523 40.220339 35.857368 39.756861 -3031.9154 0 17300 -3031.9154 -3031.9154 10.785995 25.909232 -18.167592 24.616344 -3031.9154 0 17400 -3031.9154 -3031.9154 1.6450437 -1.2618257 1.3436294 4.8533275 -3031.9154 0 17500 -3031.9154 -3031.9154 10.403373 21.753044 -2.3330799 11.790156 -3031.9154 0 17600 -3031.9154 -3031.9154 0.076858611 0.075753582 0.060939235 0.093883017 -3031.9154 0 17689 -3031.9154 -3031.9154 0.0011507545 0.0095031191 0.0033452092 -0.0093960649 -3031.9154 0 Loop time of 2.43682 on 1 procs for 653 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.87820083 -3031.91537743 -3031.91537743 Force two-norm initial, final = 15.8287 1.31545e-05 Force max component initial, final = 11.3462 9.00274e-06 Final line search alpha, max atom move = 1 9.00274e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6484 | 1.6484 | 1.6484 | 0.0 | 67.65 Neigh | 0.52754 | 0.52754 | 0.52754 | 0.0 | 21.65 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 4.47 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.016349 | 0.016349 | 0.016349 | 0.0 | 0.67 Other | | 0.1353 | | | 5.55 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: 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 = 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 : 17689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17689 -3032.4147 -3032.4147 -2594.7054 8210.7132 -9122.6168 -6872.2125 -3032.4147 0 17700 -3032.4262 -3032.4262 1767.4281 1141.9611 2180.0922 1980.2309 -3032.4262 0 17800 -3032.4285 -3032.4285 -63.607093 12.874439 -86.259016 -117.4367 -3032.4285 0 17900 -3032.4285 -3032.4285 -25.915277 -14.611659 -18.746472 -44.387701 -3032.4285 0 18000 -3032.4285 -3032.4285 1.803157 0.66503426 0.8202403 3.9241964 -3032.4285 0 18100 -3032.4285 -3032.4285 0.43605894 1.5268058 -0.73733368 0.51870468 -3032.4285 0 18200 -3032.4285 -3032.4285 -0.1033316 0.20679116 -0.055362533 -0.46142342 -3032.4285 0 18300 -3032.4285 -3032.4285 0.0022321715 -0.0068684962 0.00098051974 0.012584491 -3032.4285 0 18400 -3032.4285 -3032.4285 -0.0025160957 -0.002115828 -0.0027747469 -0.0026577122 -3032.4285 0 18500 -3032.4285 -3032.4285 4.8919715e-07 1.3330098e-06 -1.3702582e-06 1.5048399e-06 -3032.4285 0 18579 -3032.4285 -3032.4285 8.1399124e-09 -1.0346293e-08 -3.6971053e-09 3.8463136e-08 -3032.4285 0 Loop time of 3.19113 on 1 procs for 890 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 = -3032.41473367 -3032.42852864 -3032.42852864 Force two-norm initial, final = 13.4967 4.85008e-11 Force max component initial, final = 8.64429 3.64477e-11 Final line search alpha, max atom move = 1 3.64477e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3422 | 2.3422 | 2.3422 | 0.0 | 73.40 Neigh | 0.49208 | 0.49208 | 0.49208 | 0.0 | 15.42 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 3.20 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.03 Other | | 0.2535 | | | 7.95 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 226 Dangerous builds = 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 : 18579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18579 -3032.282 -3032.282 756.53053 9212.9008 -8966.5501 2023.2408 -3032.282 0 18600 -3032.2851 -3032.2851 -576.37735 -402.96788 -1168.8794 -157.28476 -3032.2851 0 18700 -3032.2853 -3032.2853 7.848226 -44.225559 -4.1146581 71.884896 -3032.2853 0 18800 -3032.2853 -3032.2853 1.7534189 12.128385 -7.4946177 0.62648994 -3032.2853 0 18900 -3032.2853 -3032.2853 -2.1557537 -2.3932875 -3.0199615 -1.0540121 -3032.2853 0 19000 -3032.2853 -3032.2853 0.44960092 -0.14296235 0.66921157 0.82255354 -3032.2853 0 19100 -3032.2853 -3032.2853 -0.067733884 -0.12311216 -0.15839451 0.078305014 -3032.2853 0 19200 -3032.2853 -3032.2853 4.0476676e-05 0.00076024404 -0.00021637669 -0.00042243732 -3032.2853 0 19300 -3032.2853 -3032.2853 -2.6069558e-05 -2.7619449e-05 -2.2482311e-05 -2.8106913e-05 -3032.2853 0 19345 -3032.2853 -3032.2853 -1.2043277e-07 -2.1972307e-06 -2.0350527e-06 3.8709851e-06 -3032.2853 0 Loop time of 2.62048 on 1 procs for 766 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 = -3032.28195348 -3032.28526417 -3032.28526417 Force two-norm initial, final = 12.3465 4.74303e-09 Force max component initial, final = 8.72894 3.6676e-09 Final line search alpha, max atom move = 1 3.6676e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9211 | 1.9211 | 1.9211 | 0.0 | 73.31 Neigh | 0.35798 | 0.35798 | 0.35798 | 0.0 | 13.66 Comm | 0.061123 | 0.061123 | 0.061123 | 0.0 | 2.33 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.03 Other | | 0.2792 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19345 -3031.2703 -3031.2703 5219.6865 9553.3476 -7983.2955 14089.007 -3031.2703 0 19400 -3031.3154 -3031.3154 -176.53445 -212.49575 -18.674675 -298.43294 -3031.3154 0 19500 -3031.317 -3031.317 -71.37888 -67.136169 -105.59686 -41.403613 -3031.317 0 19600 -3031.317 -3031.317 -4.7248719 -3.3103008 -0.28130447 -10.583011 -3031.317 0 19700 -3031.317 -3031.317 -1.2953828 -1.3842343 -0.6916924 -1.8102217 -3031.317 0 19800 -3031.317 -3031.317 0.46934202 1.0400446 -0.26218258 0.630164 -3031.317 0 19900 -3031.317 -3031.317 -0.0087722768 -0.023142182 0.015511157 -0.018685806 -3031.317 0 20000 -3031.317 -3031.317 -8.6413278e-05 -0.00058662115 0.00017881063 0.00014857069 -3031.317 0 20012 -3031.317 -3031.317 -6.1298653e-05 0.00029173558 -0.00027543037 -0.00020020118 -3031.317 0 Loop time of 2.46211 on 1 procs for 667 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 = -3031.27025356 -3031.31703772 -3031.31703772 Force two-norm initial, final = 18.3407 2.96221e-06 Force max component initial, final = 13.3493 6.99172e-07 Final line search alpha, max atom move = 1 6.99172e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6203 | 1.6203 | 1.6203 | 0.0 | 65.81 Neigh | 0.54925 | 0.54925 | 0.54925 | 0.0 | 22.31 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 4.13 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.03 Other | | 0.19 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 224 Dangerous builds = 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 : 20012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20012 -3029.4083 -3029.4083 9872.7782 8975.7775 -6310.1484 26952.706 -3029.4083 0 20100 -3029.5606 -3029.5606 -340.32782 -3.1168927 -425.96238 -591.90417 -3029.5606 0 20200 -3029.5635 -3029.5635 22.274741 24.028747 34.402834 8.3926434 -3029.5635 0 20300 -3029.5635 -3029.5635 5.6880399 7.0574916 3.9979379 6.0086903 -3029.5635 0 20400 -3029.5635 -3029.5635 -0.19607963 0.1122613 0.06846318 -0.76896338 -3029.5635 0 20500 -3029.5635 -3029.5635 -0.59045279 -0.84618435 -0.015571869 -0.90960215 -3029.5635 0 20600 -3029.5635 -3029.5635 -0.064840396 -0.28788202 0.013439848 0.079920981 -3029.5635 0 20669 -3029.5635 -3029.5635 -0.56488701 -0.52953453 -0.59082873 -0.57429777 -3029.5635 0 Loop time of 2.44991 on 1 procs for 657 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 = -3029.40826589 -3029.56349896 -3029.56349896 Force two-norm initial, final = 28.7968 0.000996801 Force max component initial, final = 25.5426 0.000560226 Final line search alpha, max atom move = 1 0.000560226 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6765 | 1.6765 | 1.6765 | 0.0 | 68.43 Neigh | 0.48078 | 0.48078 | 0.48078 | 0.0 | 19.62 Comm | 0.11381 | 0.11381 | 0.11381 | 0.0 | 4.65 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.03 Other | | 0.1779 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 222 Dangerous builds = 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 : 20669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20669 -3026.974 -3026.974 13590.81 7291.0636 -4487.6717 37969.038 -3026.974 0 20700 -3027.2357 -3027.2357 632.58165 1216.7033 1519.371 -838.32937 -3027.2357 0 20800 -3027.256 -3027.256 278.13794 -67.537198 391.37165 510.57936 -3027.256 0 20900 -3027.2562 -3027.2562 43.233818 114.24286 94.031869 -78.573272 -3027.2562 0 21000 -3027.2562 -3027.2562 5.073069 2.6091674 7.4299383 5.1801014 -3027.2562 0 21100 -3027.2562 -3027.2562 18.149683 36.832877 -21.726642 39.342815 -3027.2562 0 21200 -3027.2562 -3027.2562 -2.7193631 -2.4195618 -1.0541323 -4.6843953 -3027.2562 0 21300 -3027.2562 -3027.2562 -0.19042853 -0.12697557 -0.18413881 -0.26017122 -3027.2562 0 21400 -3027.2562 -3027.2562 -0.073375846 -0.27834797 -0.058100378 0.11632081 -3027.2562 0 21495 -3027.2562 -3027.2562 0.00035866447 0.00043638061 0.00027484803 0.00036476478 -3027.2562 0 Loop time of 3.12215 on 1 procs for 826 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 = -3026.97397646 -3027.25623021 -3027.25623021 Force two-norm initial, final = 38.6196 6.93122e-07 Force max component initial, final = 35.9957 4.13928e-07 Final line search alpha, max atom move = 1 4.13928e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2059 | 2.2059 | 2.2059 | 0.0 | 70.65 Neigh | 0.574 | 0.574 | 0.574 | 0.0 | 18.38 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 3.51 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.03 Other | | 0.2316 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 294 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 : 21495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21495 -3024.3272 -3024.3272 15269.555 5040.4644 -2936.3233 43704.525 -3024.3272 0 21500 -3024.5636 -3024.5636 -24094.207 -17933.575 -23157.095 -31191.951 -3024.5636 0 21600 -3024.6877 -3024.6877 -2089.7563 -2957.1775 785.2391 -4097.3305 -3024.6877 0 21700 -3024.6895 -3024.6895 -17.273166 116.4389 -74.583997 -93.674397 -3024.6895 0 21800 -3024.6896 -3024.6896 62.035353 111.26474 68.578586 6.2627362 -3024.6896 0 21900 -3024.6896 -3024.6896 -1.236873 -1.8801181 -1.179887 -0.65061378 -3024.6896 0 22000 -3024.6896 -3024.6896 1.3292328 2.632345 0.35718415 0.99816912 -3024.6896 0 22100 -3024.6896 -3024.6896 0.11294521 0.25201715 -0.10064865 0.18746713 -3024.6896 0 22127 -3024.6896 -3024.6896 -0.066911581 -0.16855069 -0.014242381 -0.017941676 -3024.6896 0 Loop time of 2.60184 on 1 procs for 632 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.32721003 -3024.68961195 -3024.68961195 Force two-norm initial, final = 43.8188 0.000217062 Force max component initial, final = 41.4543 0.000159985 Final line search alpha, max atom move = 1 0.000159985 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6866 | 1.6866 | 1.6866 | 0.0 | 64.82 Neigh | 0.46923 | 0.46923 | 0.46923 | 0.0 | 18.03 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 4.53 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.03 Other | | 0.3274 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 22127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22127 -3021.7309 -3021.7309 15756.131 3117.0208 -1720.0986 45871.47 -3021.7309 0 22200 -3022.1083 -3022.1083 -1023.759 -1727.1318 1630.1834 -2974.3286 -3022.1083 0 22300 -3022.114 -3022.114 -156.22738 25.751682 -248.7929 -245.64093 -3022.114 0 22400 -3022.1141 -3022.1141 21.104657 -4.9725561 41.199827 27.086701 -3022.1141 0 22500 -3022.1142 -3022.1142 -0.022708947 -0.70389391 -1.6494998 2.2852669 -3022.1142 0 22600 -3022.1142 -3022.1142 4.1839679 4.8158621 3.0191886 4.716853 -3022.1142 0 22700 -3022.1142 -3022.1142 -0.049584572 -0.0073586106 0.058329412 -0.19972452 -3022.1142 0 22800 -3022.1142 -3022.1142 -0.00065002374 -0.0020973479 -0.00010514512 0.00025242181 -3022.1142 0 22900 -3022.1142 -3022.1142 1.1549384e-05 2.4231725e-05 2.7078312e-05 -1.6661886e-05 -3022.1142 0 22964 -3022.1142 -3022.1142 -1.3804638e-07 -7.0464004e-08 -1.3711329e-07 -2.0656184e-07 -3022.1142 0 Loop time of 3.05185 on 1 procs for 837 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 = -3021.7308903 -3022.11416712 -3022.11416712 Force two-norm initial, final = 45.6862 3.30627e-10 Force max component initial, final = 43.536 1.96029e-10 Final line search alpha, max atom move = 1 1.96029e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1987 | 2.1987 | 2.1987 | 0.0 | 72.05 Neigh | 0.5353 | 0.5353 | 0.5353 | 0.0 | 17.54 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 3.41 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.013193 | 0.013193 | 0.013193 | 0.0 | 0.43 Other | | 0.2004 | | | 6.57 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: 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 = 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 : 22964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22964 -3019.3322 -3019.3322 14733.366 900.13071 -967.9033 44267.871 -3019.3322 0 23000 -3019.6622 -3019.6622 510.70182 336.97052 251.91467 943.22027 -3019.6622 0 23100 -3019.6847 -3019.6847 -960.62919 -1120.478 -2554.8525 793.44291 -3019.6847 0 23200 -3019.6854 -3019.6854 -28.605859 -48.147096 -42.378366 4.7078866 -3019.6854 0 23300 -3019.6855 -3019.6855 -32.782338 -38.823244 -9.8900221 -49.633747 -3019.6855 0 23400 -3019.6855 -3019.6855 4.577626 -6.9095541 -8.0403695 28.682802 -3019.6855 0 23500 -3019.6855 -3019.6855 -0.016359734 1.1051269 -0.053001215 -1.1012049 -3019.6855 0 23600 -3019.6855 -3019.6855 0.052485464 0.21480167 -0.12783554 0.070490262 -3019.6855 0 23700 -3019.6855 -3019.6855 -0.2159521 -0.53854234 0.21216354 -0.32147751 -3019.6855 0 23800 -3019.6855 -3019.6855 -0.00016313193 0.0022086618 -0.0036272988 0.00092924125 -3019.6855 0 23900 -3019.6855 -3019.6855 0.00014017579 0.0011230251 -6.9011917e-05 -0.00063348577 -3019.6855 0 24000 -3019.6855 -3019.6855 -0.00029925672 -0.00027876647 -0.000242023 -0.0003769807 -3019.6855 0 24100 -3019.6855 -3019.6855 -1.7509961e-06 -1.9935554e-06 3.2327584e-07 -3.5827088e-06 -3019.6855 0 24146 -3019.6855 -3019.6855 6.1477263e-08 3.7083547e-09 9.1307662e-09 1.7159267e-07 -3019.6855 0 Loop time of 4.26981 on 1 procs for 1182 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 = -3019.33215711 -3019.68549291 -3019.68549291 Force two-norm initial, final = 43.9714 2.2547e-10 Force max component initial, final = 42.041 1.62951e-10 Final line search alpha, max atom move = 1 1.62951e-10 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0221 | 3.0221 | 3.0221 | 0.0 | 70.78 Neigh | 0.77601 | 0.77601 | 0.77601 | 0.0 | 18.17 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 2.63 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.03 Other | | 0.3579 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 24146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24146 -3017.1875 -3017.1875 13503.845 -163.54892 -479.92661 41155.009 -3017.1875 0 24200 -3017.4802 -3017.4802 -1471.6848 -1716.7313 -3439.2196 740.89643 -3017.4802 0 24300 -3017.4894 -3017.4894 -87.405515 -82.946558 -23.106991 -156.163 -3017.4894 0 24400 -3017.4895 -3017.4895 -47.725445 -105.37947 -37.188357 -0.60851052 -3017.4895 0 24500 -3017.4895 -3017.4895 8.5429451 4.3999221 18.237147 2.9917663 -3017.4895 0 24600 -3017.4895 -3017.4895 -2.1606426 1.8728624 -4.9102047 -3.4445855 -3017.4895 0 24700 -3017.4895 -3017.4895 -1.0629218 -1.9963011 0.60755264 -1.8000168 -3017.4895 0 24800 -3017.4895 -3017.4895 -0.77823805 -0.9024727 -0.67674073 -0.7555007 -3017.4895 0 24900 -3017.4895 -3017.4895 0.10095918 0.10653517 0.098858893 0.097483463 -3017.4895 0 25000 -3017.4895 -3017.4895 8.7384258e-05 0.00071607144 -0.00068379512 0.00022987645 -3017.4895 0 25100 -3017.4895 -3017.4895 5.937141e-05 2.1916858e-05 9.7991457e-05 5.8205914e-05 -3017.4895 0 25200 -3017.4895 -3017.4895 1.8221195e-07 -2.8630619e-06 2.2047196e-06 1.2049781e-06 -3017.4895 0 25287 -3017.4895 -3017.4895 4.2378527e-07 7.226909e-07 1.1284743e-07 4.3581748e-07 -3017.4895 0 Loop time of 3.93739 on 1 procs for 1141 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 = -3017.18745267 -3017.48952873 -3017.48952873 Force two-norm initial, final = 40.8255 8.52526e-10 Force max component initial, final = 39.1093 6.87251e-10 Final line search alpha, max atom move = 1 6.87251e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8962 | 2.8962 | 2.8962 | 0.0 | 73.56 Neigh | 0.6016 | 0.6016 | 0.6016 | 0.0 | 15.28 Comm | 0.14829 | 0.14829 | 0.14829 | 0.0 | 3.77 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.03 Other | | 0.2898 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 251 Dangerous builds = 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 : 25287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25287 -3015.3208 -3015.3208 12017.181 -890.2397 -195.62172 37137.403 -3015.3208 0 25300 -3015.5186 -3015.5186 -3511.0516 -10592.926 -2157.9672 2217.7386 -3015.5186 0 25400 -3015.5626 -3015.5626 -826.65794 -1157.6875 -830.06019 -492.22608 -3015.5626 0 25500 -3015.5635 -3015.5635 35.156382 40.188328 11.602373 53.678444 -3015.5635 0 25600 -3015.5636 -3015.5636 7.8557254 22.110593 -9.0062179 10.462801 -3015.5636 0 25686 -3015.5636 -3015.5636 -1.90991 -1.3267048 -1.9748396 -2.4281857 -3015.5636 0 Loop time of 1.7617 on 1 procs for 399 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.32076115 -3015.56357602 -3015.56357602 Force two-norm initial, final = 36.8006 0.00351899 Force max component initial, final = 35.3129 0.00230886 Final line search alpha, max atom move = 1 0.00230886 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 60.85 Neigh | 0.49092 | 0.49092 | 0.49092 | 0.0 | 27.87 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 6.12 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.03 Other | | 0.09018 | | | 5.12 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 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 : 25686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25686 -3013.7296 -3013.7296 10292.266 -1263.0444 -39.212787 32179.055 -3013.7296 0 25700 -3013.8845 -3013.8845 3623.2829 -3127.3261 -86.362456 14083.537 -3013.8845 0 25800 -3013.9135 -3013.9135 -124.30242 -55.759538 -154.18171 -162.96603 -3013.9135 0 25900 -3013.9139 -3013.9139 28.735399 32.987548 4.7929014 48.425747 -3013.9139 0 26000 -3013.9139 -3013.9139 -9.0402108 -1.1526597 -12.865995 -13.101978 -3013.9139 0 26100 -3013.9139 -3013.9139 -1.0518213 -30.227377 2.7376699 24.334243 -3013.9139 0 26200 -3013.9139 -3013.9139 -1.6226147 -2.6373652 -0.9518754 -1.2786034 -3013.9139 0 26300 -3013.9139 -3013.9139 0.046995615 -0.00055991332 0.19102303 -0.04947627 -3013.9139 0 26388 -3013.9139 -3013.9139 0.16223669 0.16617658 0.095999038 0.22453444 -3013.9139 0 Loop time of 2.71666 on 1 procs for 702 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 = -3013.72960286 -3013.91394376 -3013.91394376 Force two-norm initial, final = 31.8928 0.000332189 Force max component initial, final = 30.6154 0.000213623 Final line search alpha, max atom move = 1 0.000213623 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7444 | 1.7444 | 1.7444 | 0.0 | 64.21 Neigh | 0.5838 | 0.5838 | 0.5838 | 0.0 | 21.49 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 4.05 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.03 Other | | 0.2775 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 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 : 26388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26388 -3012.3975 -3012.3975 8554.13 -1543.6204 44.971237 27161.039 -3012.3975 0 26400 -3012.5047 -3012.5047 380.49965 190.73092 1007.0049 -56.236902 -3012.5047 0 26500 -3012.5297 -3012.5297 -392.68306 -453.58105 -712.6243 -11.843815 -3012.5297 0 26600 -3012.5305 -3012.5305 17.694805 -24.383238 -11.693504 89.161158 -3012.5305 0 26700 -3012.5306 -3012.5306 15.551082 48.90364 4.8736536 -7.1240476 -3012.5306 0 26800 -3012.5306 -3012.5306 0.92563888 0.013619258 -0.17797658 2.941274 -3012.5306 0 26900 -3012.5306 -3012.5306 0.033384452 -0.026325752 0.04308356 0.083395547 -3012.5306 0 27000 -3012.5306 -3012.5306 -0.00012425513 -0.004293608 0.033233914 -0.029313071 -3012.5306 0 27100 -3012.5306 -3012.5306 -0.00027652482 -0.00028026028 -0.00027832999 -0.00027098419 -3012.5306 0 27177 -3012.5306 -3012.5306 -4.9897614e-07 -1.7085926e-06 3.9930118e-07 -1.87637e-07 -3012.5306 0 Loop time of 2.92845 on 1 procs for 789 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 = -3012.39747855 -3012.53056437 -3012.53056437 Force two-norm initial, final = 26.9344 1.75015e-09 Force max component initial, final = 25.8541 1.62716e-09 Final line search alpha, max atom move = 1 1.62716e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1324 | 2.1324 | 2.1324 | 0.0 | 72.82 Neigh | 0.45639 | 0.45639 | 0.45639 | 0.0 | 15.58 Comm | 0.11351 | 0.11351 | 0.11351 | 0.0 | 3.88 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.03 Other | | 0.225 | | | 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: 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 = 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 : 27177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27177 -3011.3091 -3011.3091 6863.099 -1722.1098 57.421128 22253.986 -3011.3091 0 27200 -3011.3907 -3011.3907 1263.7527 801.91186 2338.0656 651.28056 -3011.3907 0 27300 -3011.3998 -3011.3998 -17.489357 -41.800885 55.621073 -66.288261 -3011.3998 0 27400 -3011.3999 -3011.3999 31.096186 11.443097 5.5844072 76.261053 -3011.3999 0 27500 -3011.3999 -3011.3999 -1.5077488 -1.8593848 -1.3735503 -1.2903112 -3011.3999 0 27600 -3011.3999 -3011.3999 1.411914 2.0923333 0.46325663 1.6801521 -3011.3999 0 27700 -3011.3999 -3011.3999 -0.35775532 -1.1669771 -0.098480674 0.19219177 -3011.3999 0 27757 -3011.3999 -3011.3999 -0.17855587 -0.092580737 0.50229128 -0.94537815 -3011.3999 0 Loop time of 2.22298 on 1 procs for 580 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 = -3011.30912051 -3011.39987352 -3011.39987352 Force two-norm initial, final = 22.0921 0.00106142 Force max component initial, final = 21.1923 0.000900282 Final line search alpha, max atom move = 1 0.000900282 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5829 | 1.5829 | 1.5829 | 0.0 | 71.21 Neigh | 0.38984 | 0.38984 | 0.38984 | 0.0 | 17.54 Comm | 0.094392 | 0.094392 | 0.094392 | 0.0 | 4.25 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.03 Other | | 0.155 | | | 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: 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 = 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 : 27757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27757 -3010.4526 -3010.4526 5306.0205 -1594.5229 -40.371288 17552.956 -3010.4526 0 27800 -3010.5075 -3010.5075 178.98181 20.031858 -237.49325 754.40682 -3010.5075 0 27900 -3010.5097 -3010.5097 -8.9133849 -3.7992787 -4.1531595 -18.787716 -3010.5097 0 28000 -3010.5098 -3010.5098 -48.546103 -42.519216 -47.778566 -55.340528 -3010.5098 0 28100 -3010.5098 -3010.5098 0.47422945 -7.3878656 -2.7194038 11.529958 -3010.5098 0 28200 -3010.5098 -3010.5098 0.085684438 0.050037514 0.52122483 -0.31420903 -3010.5098 0 28300 -3010.5098 -3010.5098 -0.035000644 -0.032111534 -0.16019407 0.087303673 -3010.5098 0 28400 -3010.5098 -3010.5098 -0.0019707982 -0.031855177 0.091764638 -0.065821855 -3010.5098 0 28500 -3010.5098 -3010.5098 0.00077029432 0.0021426664 -0.00079481529 0.00096303188 -3010.5098 0 28600 -3010.5098 -3010.5098 -1.8080234e-06 1.5062777e-06 -4.7998929e-06 -2.1304551e-06 -3010.5098 0 28672 -3010.5098 -3010.5098 -1.16113e-06 -8.6074761e-07 -1.4982917e-06 -1.1243506e-06 -3010.5098 0 Loop time of 3.10512 on 1 procs for 915 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 = -3010.45256501 -3010.50975466 -3010.50975466 Force two-norm initial, final = 17.4394 2.19205e-09 Force max component initial, final = 16.7217 1.4277e-09 Final line search alpha, max atom move = 1 1.4277e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3598 | 2.3598 | 2.3598 | 0.0 | 76.00 Neigh | 0.42785 | 0.42785 | 0.42785 | 0.0 | 13.78 Comm | 0.063919 | 0.063919 | 0.063919 | 0.0 | 2.06 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.03 Other | | 0.2524 | | | 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: 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 = 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 : 28672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28672 -3009.813 -3009.813 4097.7431 -1002.4255 148.1432 13147.512 -3009.813 0 28700 -3009.8428 -3009.8428 -422.67499 -992.54435 -1391.6866 1116.206 -3009.8428 0 28800 -3009.8454 -3009.8454 4.3367081 6.121192 22.296089 -15.407157 -3009.8454 0 28900 -3009.8455 -3009.8455 20.631816 17.024512 11.325721 33.545216 -3009.8455 0 29000 -3009.8455 -3009.8455 0.9928546 1.0835172 -3.4425888 5.3376354 -3009.8455 0 29100 -3009.8455 -3009.8455 -2.4838373 -2.8910022 0.38584242 -4.9463521 -3009.8455 0 29177 -3009.8455 -3009.8455 0.13066685 -0.21511068 0.47786204 0.12924919 -3009.8455 0 Loop time of 1.90014 on 1 procs for 505 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 = -3009.81303458 -3009.84545869 -3009.84545869 Force two-norm initial, final = 13.0426 0.00058602 Force max component initial, final = 12.5285 0.000455453 Final line search alpha, max atom move = 1 0.000455453 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 61.86 Neigh | 0.47127 | 0.47127 | 0.47127 | 0.0 | 24.80 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 5.63 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.03 Other | | 0.1456 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 29177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29177 -3009.3838 -3009.3838 2572.8206 -893.87754 33.659058 8578.6802 -3009.3838 0 29200 -3009.3968 -3009.3968 -158.69813 -189.39319 -97.936351 -188.76485 -3009.3968 0 29300 -3009.3982 -3009.3982 -10.154126 -1.4432038 16.865066 -45.884239 -3009.3982 0 29400 -3009.3983 -3009.3983 -4.4282643 -6.2366161 -3.9747565 -3.0734202 -3009.3983 0 29500 -3009.3983 -3009.3983 -1.2430143 0.29386099 -2.344087 -1.6788168 -3009.3983 0 29600 -3009.3983 -3009.3983 -0.15714614 1.2800871 0.82058887 -2.5721144 -3009.3983 0 29700 -3009.3983 -3009.3983 -0.021019855 -0.55501752 0.25231131 0.23964665 -3009.3983 0 29800 -3009.3983 -3009.3983 -0.22139867 -0.41479571 -0.12795667 -0.12144363 -3009.3983 0 29900 -3009.3983 -3009.3983 0.013566391 0.0034279331 0.035437753 0.0018334884 -3009.3983 0 30000 -3009.3983 -3009.3983 -0.00011889796 -0.00024951509 -7.7278216e-05 -2.9900578e-05 -3009.3983 0 30100 -3009.3983 -3009.3983 -2.0591376e-07 5.8455168e-07 -1.33236e-06 1.3006706e-07 -3009.3983 0 30200 -3009.3983 -3009.3983 -6.8926294e-08 -1.1174055e-06 2.5567945e-07 6.549472e-07 -3009.3983 0 30216 -3009.3983 -3009.3983 1.583132e-07 3.5716258e-07 3.169348e-07 -1.991578e-07 -3009.3983 0 Loop time of 3.39239 on 1 procs for 1039 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 = -3009.38377494 -3009.39828149 -3009.39828149 Force two-norm initial, final = 8.54281 4.96827e-10 Force max component initial, final = 8.17659 3.40477e-10 Final line search alpha, max atom move = 1 3.40477e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5526 | 2.5526 | 2.5526 | 0.0 | 75.24 Neigh | 0.28729 | 0.28729 | 0.28729 | 0.0 | 8.47 Comm | 0.12045 | 0.12045 | 0.12045 | 0.0 | 3.55 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.018785 | 0.018785 | 0.018785 | 0.0 | 0.55 Other | | 0.413 | | | 12.17 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: 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 = 128 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 : 30216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30216 -3009.1571 -3009.1571 1420.0041 -415.36037 34.784154 4640.5886 -3009.1571 0 30300 -3009.1613 -3009.1613 213.43212 423.15228 109.72247 107.42162 -3009.1613 0 30400 -3009.1613 -3009.1613 -4.6353882 6.593286 -37.579717 17.080266 -3009.1613 0 30500 -3009.1613 -3009.1613 -1.0714469 0.55000926 3.7255743 -7.4899242 -3009.1613 0 30600 -3009.1613 -3009.1613 -0.46993679 -0.66510598 -0.14590394 -0.59880045 -3009.1613 0 30700 -3009.1613 -3009.1613 -0.029840031 -0.38491806 -0.30110285 0.59650082 -3009.1613 0 30800 -3009.1613 -3009.1613 -0.0057349068 -0.002626271 -0.0089067772 -0.0056716722 -3009.1613 0 30881 -3009.1613 -3009.1613 0.00031741851 0.0001477791 0.00040861822 0.00039585822 -3009.1613 0 Loop time of 2.33401 on 1 procs for 665 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 = -3009.15714641 -3009.16132101 -3009.16132101 Force two-norm initial, final = 4.60702 5.71854e-07 Force max component initial, final = 4.42373 3.89552e-07 Final line search alpha, max atom move = 1 3.89552e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8198 | 1.8198 | 1.8198 | 0.0 | 77.97 Neigh | 0.24223 | 0.24223 | 0.24223 | 0.0 | 10.38 Comm | 0.072797 | 0.072797 | 0.072797 | 0.0 | 3.12 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.03 Other | | 0.1982 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30881 -3009.1293 -3009.1293 290.89013 167.05679 18.557231 687.05638 -3009.1293 0 30900 -3009.1294 -3009.1294 17.767349 129.33261 -36.319858 -39.710704 -3009.1294 0 31000 -3009.1294 -3009.1294 -8.0847478 -11.335079 -16.450771 3.5316071 -3009.1294 0 31100 -3009.1294 -3009.1294 0.27582583 0.91269196 -0.26125123 0.17603678 -3009.1294 0 31200 -3009.1294 -3009.1294 0.30279171 1.3380661 0.087317989 -0.51700891 -3009.1294 0 31300 -3009.1294 -3009.1294 -0.042786411 -0.027371499 -0.13395524 0.032967501 -3009.1294 0 31400 -3009.1294 -3009.1294 -0.0029958131 -0.010055825 0.015127776 -0.01405939 -3009.1294 0 31500 -3009.1294 -3009.1294 -1.1153816e-05 -2.2247084e-05 3.1403659e-05 -4.2618022e-05 -3009.1294 0 31600 -3009.1294 -3009.1294 9.8318824e-08 -2.3808173e-06 2.4857795e-06 1.8999434e-07 -3009.1294 0 31634 -3009.1294 -3009.1294 1.670345e-08 -1.1643567e-07 9.7136888e-08 6.9409129e-08 -3009.1294 0 Loop time of 2.4097 on 1 procs for 753 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 = -3009.12934946 -3009.12943431 -3009.12943431 Force two-norm initial, final = 0.694628 3.12707e-10 Force max component initial, final = 0.655003 1.11005e-10 Final line search alpha, max atom move = 1 1.11005e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8447 | 1.8447 | 1.8447 | 0.0 | 76.55 Neigh | 0.20459 | 0.20459 | 0.20459 | 0.0 | 8.49 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 5.32 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.04 Other | | 0.2312 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31634 -3009.2996 -3009.2996 -1215.0004 165.63951 -364.24207 -3446.3988 -3009.2996 0 31700 -3009.3018 -3009.3018 -26.983677 -12.008718 -24.345162 -44.597152 -3009.3018 0 31800 -3009.3019 -3009.3019 2.531503 -4.1932429 0.56328164 11.22447 -3009.3019 0 31900 -3009.3019 -3009.3019 4.9216522 4.2619643 11.013082 -0.51008965 -3009.3019 0 31986 -3009.3019 -3009.3019 -0.052137299 0.4959141 0.12827554 -0.78060154 -3009.3019 0 Loop time of 1.31139 on 1 procs for 352 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 = -3009.29958992 -3009.30189021 -3009.30189021 Force two-norm initial, final = 3.42255 0.000908704 Force max component initial, final = 3.28566 0.000744188 Final line search alpha, max atom move = 1 0.000744188 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85678 | 0.85678 | 0.85678 | 0.0 | 65.33 Neigh | 0.18192 | 0.18192 | 0.18192 | 0.0 | 13.87 Comm | 0.055217 | 0.055217 | 0.055217 | 0.0 | 4.21 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.03 Other | | 0.217 | | | 16.55 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: 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 = 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 : 31986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31986 -3009.6718 -3009.6718 -2059.9785 699.16983 24.642782 -6903.748 -3009.6718 0 32000 -3009.6804 -3009.6804 891.46788 -84.903477 1809.6018 949.70533 -3009.6804 0 32100 -3009.6819 -3009.6819 -38.026067 -92.101073 -64.603921 42.626793 -3009.6819 0 32200 -3009.682 -3009.682 -7.4102364 -3.9053364 -8.3684554 -9.9569176 -3009.682 0 32300 -3009.682 -3009.682 2.3177091 2.3248181 3.1735616 1.4547477 -3009.682 0 32400 -3009.682 -3009.682 -0.64454435 -2.7085946 -1.8348785 2.60984 -3009.682 0 32446 -3009.682 -3009.682 -0.23907144 -0.55449459 -0.34398128 0.18126154 -3009.682 0 Loop time of 1.74065 on 1 procs for 460 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.67178111 -3009.68195834 -3009.68195834 Force two-norm initial, final = 6.87514 0.000868036 Force max component initial, final = 6.58132 0.000528526 Final line search alpha, max atom move = 1 0.000528526 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 71.48 Neigh | 0.31346 | 0.31346 | 0.31346 | 0.0 | 18.01 Comm | 0.052797 | 0.052797 | 0.052797 | 0.0 | 3.03 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.03 Other | | 0.1295 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 158 Dangerous builds = 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 : 32446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32446 -3010.2531 -3010.2531 -3413.1487 805.12632 -136.85655 -10907.716 -3010.2531 0 32500 -3010.2771 -3010.2771 41.684597 15.005377 -118.77205 228.82046 -3010.2771 0 32600 -3010.2779 -3010.2779 -53.74945 -112.10906 -6.4068626 -42.732422 -3010.2779 0 32700 -3010.278 -3010.278 -11.158075 13.419946 -37.251093 -9.6430769 -3010.278 0 32800 -3010.278 -3010.278 -2.4762979 -2.4818952 -8.2217881 3.2747896 -3010.278 0 32895 -3010.278 -3010.278 0.40264449 0.63391028 0.48126653 0.092756652 -3010.278 0 Loop time of 1.87661 on 1 procs for 449 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 = -3010.25313177 -3010.27797854 -3010.27797854 Force two-norm initial, final = 10.817 0.000973297 Force max component initial, final = 10.397 0.000604098 Final line search alpha, max atom move = 1 0.000604098 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 60.67 Neigh | 0.45604 | 0.45604 | 0.45604 | 0.0 | 24.30 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 7.12 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.03 Other | | 0.1477 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 222 Dangerous builds = 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 : 32895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32895 -3011.0507 -3011.0507 -4480.0887 1136.9775 24.895587 -14602.139 -3011.0507 0 32900 -3011.079 -3011.079 -5712.9163 -2780.5269 -2849.3741 -11508.848 -3011.079 0 33000 -3011.0953 -3011.0953 12.163248 34.131068 26.015989 -23.657314 -3011.0953 0 33100 -3011.0961 -3011.0961 -11.132483 -17.402634 2.1690371 -18.163853 -3011.0961 0 33200 -3011.0961 -3011.0961 -1.4258779 -0.2076863 -0.31503418 -3.7549132 -3011.0961 0 33300 -3011.0961 -3011.0961 -0.58747864 1.908578 -5.1525347 1.4815208 -3011.0961 0 33400 -3011.0961 -3011.0961 0.76241862 1.0957206 0.30646266 0.88507266 -3011.0961 0 33500 -3011.0961 -3011.0961 0.36254363 -0.14910119 0.77454915 0.46218294 -3011.0961 0 33561 -3011.0961 -3011.0961 -0.03768916 0.088430928 -0.20795839 0.0064599774 -3011.0961 0 Loop time of 2.38597 on 1 procs for 666 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 = -3011.05066571 -3011.09613401 -3011.09613401 Force two-norm initial, final = 14.4861 0.000306915 Force max component initial, final = 13.9156 0.000198133 Final line search alpha, max atom move = 1 0.000198133 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6907 | 1.6907 | 1.6907 | 0.0 | 70.86 Neigh | 0.39973 | 0.39973 | 0.39973 | 0.0 | 16.75 Comm | 0.12258 | 0.12258 | 0.12258 | 0.0 | 5.14 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.03 Other | | 0.172 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 198 Dangerous builds = 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 : 33561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33561 -3012.0759 -3012.0759 -5712.335 1232.1583 -82.874665 -18286.288 -3012.0759 0 33600 -3012.1427 -3012.1427 275.74103 684.15039 529.07247 -385.99977 -3012.1427 0 33700 -3012.1486 -3012.1486 18.923373 36.283565 6.0660483 14.420505 -3012.1486 0 33800 -3012.1488 -3012.1488 -21.751572 10.74859 -11.808233 -64.195073 -3012.1488 0 33900 -3012.1488 -3012.1488 -5.3330026 -4.9084593 -4.1416932 -6.9488554 -3012.1488 0 34000 -3012.1488 -3012.1488 -0.10351269 -0.46142315 -0.38590005 0.53678514 -3012.1488 0 34100 -3012.1488 -3012.1488 -0.015209732 0.01054435 -0.067488319 0.011314774 -3012.1488 0 34200 -3012.1488 -3012.1488 -0.0037919558 -0.0053616134 -0.0092459858 0.0032317316 -3012.1488 0 34300 -3012.1488 -3012.1488 -0.00051337398 -0.0017118283 0.00079138475 -0.00061967841 -3012.1488 0 34400 -3012.1488 -3012.1488 -5.805288e-07 2.7441236e-07 -3.2212691e-07 -1.6938718e-06 -3012.1488 0 34496 -3012.1488 -3012.1488 -2.7005331e-08 -4.3065149e-09 -7.4723766e-08 -1.9857115e-09 -3012.1488 0 Loop time of 3.26677 on 1 procs for 935 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.07594995 -3012.1488155 -3012.1488155 Force two-norm initial, final = 18.1322 2.79382e-10 Force max component initial, final = 17.4218 7.23541e-11 Final line search alpha, max atom move = 1 7.23541e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3134 | 2.3134 | 2.3134 | 0.0 | 70.81 Neigh | 0.49113 | 0.49113 | 0.49113 | 0.0 | 15.03 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 4.42 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.3166 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 34496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34496 -3013.3438 -3013.3438 -6804.3037 1402.6066 24.087499 -21839.605 -3013.3438 0 34500 -3013.4035 -3013.4035 9781.2732 13581.332 18116.486 -2353.9984 -3013.4035 0 34600 -3013.45 -3013.45 -320.39941 -281.28965 -595.41398 -84.494605 -3013.45 0 34700 -3013.4504 -3013.4504 -4.4121916 79.699186 10.999113 -103.93487 -3013.4504 0 34800 -3013.4504 -3013.4504 -16.247825 -69.641727 44.74767 -23.849417 -3013.4504 0 34900 -3013.4504 -3013.4504 9.7953984 14.896609 -4.9601105 19.449697 -3013.4504 0 35000 -3013.4504 -3013.4504 0.83928011 -4.688561 -0.31502052 7.5214219 -3013.4504 0 35100 -3013.4504 -3013.4504 -1.9132148 -0.75204881 -3.7182769 -1.2693187 -3013.4504 0 35200 -3013.4504 -3013.4504 0.80681984 0.070813452 3.5336755 -1.1840295 -3013.4504 0 35300 -3013.4504 -3013.4504 -0.0032112369 0.046358266 -0.09666123 0.040669253 -3013.4504 0 35400 -3013.4504 -3013.4504 -3.3808873e-06 3.9877882e-06 -1.2173745e-05 -1.9567057e-06 -3013.4504 0 35500 -3013.4504 -3013.4504 -7.1894083e-07 -6.1587657e-08 -3.1024776e-07 -1.7849871e-06 -3013.4504 0 35507 -3013.4504 -3013.4504 5.0509391e-08 9.3425363e-08 -6.4156712e-10 5.8744376e-08 -3013.4504 0 Loop time of 3.63469 on 1 procs for 1011 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 = -3013.34381082 -3013.45042539 -3013.45042539 Force two-norm initial, final = 21.6607 1.73362e-10 Force max component initial, final = 20.8001 8.89382e-11 Final line search alpha, max atom move = 1 8.89382e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8114 | 2.8114 | 2.8114 | 0.0 | 77.35 Neigh | 0.46317 | 0.46317 | 0.46317 | 0.0 | 12.74 Comm | 0.086698 | 0.086698 | 0.086698 | 0.0 | 2.39 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.03 Other | | 0.272 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 244 Dangerous builds = 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 : 35507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35507 -3014.8673 -3014.8673 -8106.3793 1140.0004 -21.605341 -25437.533 -3014.8673 0 35600 -3015.0132 -3015.0132 -40.698175 -40.980622 -41.381738 -39.732166 -3015.0132 0 35700 -3015.0149 -3015.0149 115.87886 119.79912 143.3202 84.517274 -3015.0149 0 35800 -3015.0149 -3015.0149 -3.8230556 -8.3608627 -5.0465069 1.9382028 -3015.0149 0 35900 -3015.0149 -3015.0149 12.601843 1.7618926 22.864124 13.179514 -3015.0149 0 36000 -3015.0149 -3015.0149 -0.18897171 -0.34836466 -0.51325978 0.29470932 -3015.0149 0 36100 -3015.0149 -3015.0149 -0.073123342 -0.11588385 -0.090128818 -0.013357361 -3015.0149 0 36200 -3015.0149 -3015.0149 -0.024087613 -0.0307448 -0.02839854 -0.013119497 -3015.0149 0 36300 -3015.0149 -3015.0149 8.6092402e-07 -7.8532689e-05 7.6779694e-05 4.3357672e-06 -3015.0149 0 36400 -3015.0149 -3015.0149 2.0648791e-08 2.2241254e-07 -3.05491e-07 1.4502483e-07 -3015.0149 0 36415 -3015.0149 -3015.0149 -2.1427973e-08 -5.0066812e-08 -3.6549697e-08 2.233259e-08 -3015.0149 0 Loop time of 3.38929 on 1 procs for 908 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.86730046 -3015.01491104 -3015.01491104 Force two-norm initial, final = 25.2088 1.7571e-10 Force max component initial, final = 24.2169 4.76388e-11 Final line search alpha, max atom move = 1 4.76388e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.375 | 2.375 | 2.375 | 0.0 | 70.07 Neigh | 0.60026 | 0.60026 | 0.60026 | 0.0 | 17.71 Comm | 0.11663 | 0.11663 | 0.11663 | 0.0 | 3.44 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.03 Other | | 0.2961 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 36415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36415 -3016.6575 -3016.6575 -9341.7561 836.28228 -63.468699 -28798.082 -3016.6575 0 36500 -3016.8484 -3016.8484 -184.1456 1662.3733 -2043.9606 -170.84957 -3016.8484 0 36600 -3016.8517 -3016.8517 -19.546916 -121.10521 -33.443464 95.907928 -3016.8517 0 36700 -3016.8517 -3016.8517 -18.369853 6.3795429 -43.940153 -17.548948 -3016.8517 0 36800 -3016.8517 -3016.8517 6.9694369 7.7639243 -9.2779164 22.422303 -3016.8517 0 36900 -3016.8517 -3016.8517 1.3419396 2.0019336 1.0321564 0.99172878 -3016.8517 0 37000 -3016.8517 -3016.8517 0.39965652 0.47428361 0.32825966 0.39642629 -3016.8517 0 37100 -3016.8517 -3016.8517 0.073022971 0.034322318 0.1346231 0.050123498 -3016.8517 0 37200 -3016.8517 -3016.8517 1.8812243e-06 -8.7811299e-06 -5.7959687e-06 2.0220771e-05 -3016.8517 0 37300 -3016.8517 -3016.8517 -2.9618551e-07 -1.9269125e-07 -3.8524734e-07 -3.1061793e-07 -3016.8517 0 37385 -3016.8517 -3016.8517 1.2455409e-07 1.9723075e-07 1.0333512e-07 7.3096391e-08 -3016.8517 0 Loop time of 3.37478 on 1 procs for 970 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 = -3016.65752445 -3016.85172467 -3016.85172467 Force two-norm initial, final = 28.5362 2.36198e-10 Force max component initial, final = 27.4031 1.8756e-10 Final line search alpha, max atom move = 1 1.8756e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4435 | 2.4435 | 2.4435 | 0.0 | 72.40 Neigh | 0.55728 | 0.55728 | 0.55728 | 0.0 | 16.51 Comm | 0.067832 | 0.067832 | 0.067832 | 0.0 | 2.01 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.03 Other | | 0.3049 | | | 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: 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 = 274 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37385 -3018.7184 -3018.7184 -10418.271 305.28888 258.95915 -31819.062 -3018.7184 0 37400 -3018.9183 -3018.9183 9454.4001 10834.819 6508.7953 11019.586 -3018.9183 0 37500 -3018.9602 -3018.9602 844.27359 -2242.8675 3736.07 1039.6182 -3018.9602 0 37600 -3018.9608 -3018.9608 -1.4330357 38.425212 36.072555 -78.796874 -3018.9608 0 37700 -3018.9608 -3018.9608 -64.510965 32.783512 -113.61431 -112.7021 -3018.9608 0 37800 -3018.9608 -3018.9608 3.4639042 2.017943 10.62317 -2.2494001 -3018.9608 0 37900 -3018.9608 -3018.9608 -1.0028028 -0.29273055 -2.5158025 -0.19987541 -3018.9608 0 38000 -3018.9608 -3018.9608 -0.20796665 -0.4415553 -0.57948105 0.39713642 -3018.9608 0 38100 -3018.9608 -3018.9608 0.012273215 0.05198146 0.034608986 -0.049770801 -3018.9608 0 38200 -3018.9608 -3018.9608 0.0017303627 0.0018164377 0.001396285 0.0019783654 -3018.9608 0 38300 -3018.9608 -3018.9608 7.6142223e-05 0.00029946971 2.0137568e-06 -7.3056793e-05 -3018.9608 0 38400 -3018.9608 -3018.9608 1.4607993e-05 1.834396e-05 8.2716163e-06 1.7208404e-05 -3018.9608 0 38469 -3018.9608 -3018.9608 6.4787393e-07 3.4876996e-07 1.4485659e-06 1.4628593e-07 -3018.9608 0 Loop time of 3.74195 on 1 procs for 1084 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 = -3018.71843273 -3018.96081924 -3018.96081924 Force two-norm initial, final = 31.536 1.4639e-09 Force max component initial, final = 30.2612 1.37692e-09 Final line search alpha, max atom move = 1 1.37692e-09 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7838 | 2.7838 | 2.7838 | 0.0 | 74.39 Neigh | 0.53421 | 0.53421 | 0.53421 | 0.0 | 14.28 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 3.04 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.03 Other | | 0.3088 | | | 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: 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 = 230 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 : 38469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38469 -3021.0297 -3021.0297 -11488.723 -677.96665 479.12448 -34267.327 -3021.0297 0 38500 -3021.295 -3021.295 -152.60768 -4723.727 662.84341 3603.0605 -3021.295 0 38600 -3021.3165 -3021.3165 27.944079 407.73773 -188.11134 -135.79416 -3021.3165 0 38700 -3021.3173 -3021.3173 -32.769229 -46.852197 -32.84051 -18.61498 -3021.3173 0 38800 -3021.3174 -3021.3174 -133.3806 -19.727932 -15.87239 -364.54147 -3021.3174 0 38900 -3021.3174 -3021.3174 -0.11737718 -0.10717138 0.15130101 -0.39626117 -3021.3174 0 39000 -3021.3174 -3021.3174 0.22823375 0.44106708 0.06173106 0.1819031 -3021.3174 0 39100 -3021.3174 -3021.3174 0.0030277802 0.001490877 0.0027581258 0.0048343377 -3021.3174 0 39200 -3021.3174 -3021.3174 2.2140035e-06 1.2456476e-06 1.2351867e-06 4.1611762e-06 -3021.3174 0 39287 -3021.3174 -3021.3174 -1.1225238e-07 -9.0956175e-08 -1.2864922e-07 -1.1715175e-07 -3021.3174 0 Loop time of 2.96239 on 1 procs for 818 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 = -3021.02965648 -3021.31737387 -3021.31737387 Force two-norm initial, final = 33.9874 2.72882e-10 Force max component initial, final = 32.5703 1.22209e-10 Final line search alpha, max atom move = 1 1.22209e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0146 | 2.0146 | 2.0146 | 0.0 | 68.01 Neigh | 0.5193 | 0.5193 | 0.5193 | 0.0 | 17.53 Comm | 0.12884 | 0.12884 | 0.12884 | 0.0 | 4.35 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.03 Other | | 0.2986 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 252 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39287 -3023.5356 -3023.5356 -12037.408 -1706.4168 1092.3152 -35498.122 -3023.5356 0 39300 -3023.7877 -3023.7877 3535.0265 4716.509 5792.5863 95.98425 -3023.7877 0 39400 -3023.8508 -3023.8508 -181.55646 79.556098 210.66349 -834.88897 -3023.8508 0 39500 -3023.8524 -3023.8524 62.439834 34.599456 -20.858427 173.57847 -3023.8524 0 39600 -3023.8525 -3023.8525 2.4749591 -0.83306139 2.7783813 5.4795575 -3023.8525 0 39700 -3023.8525 -3023.8525 -0.63900506 -0.71748022 -0.4100577 -0.78947726 -3023.8525 0 39800 -3023.8525 -3023.8525 -0.62812944 -0.75280237 -1.3071269 0.17554099 -3023.8525 0 39900 -3023.8525 -3023.8525 -0.013899916 -0.0056536936 -0.066089237 0.030043181 -3023.8525 0 40000 -3023.8525 -3023.8525 -0.0088617453 -0.0072206409 -0.0084297056 -0.010934889 -3023.8525 0 40100 -3023.8525 -3023.8525 -3.9544601e-06 2.682259e-05 -2.8695552e-05 -9.9904183e-06 -3023.8525 0 40177 -3023.8525 -3023.8525 8.6112201e-07 1.1527994e-06 5.3868843e-07 8.9187823e-07 -3023.8525 0 Loop time of 3.12311 on 1 procs for 890 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 = -3023.5355912 -3023.85247113 -3023.85247113 Force two-norm initial, final = 35.2831 1.49575e-09 Force max component initial, final = 33.7189 1.09419e-09 Final line search alpha, max atom move = 1 1.09419e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2221 | 2.2221 | 2.2221 | 0.0 | 71.15 Neigh | 0.50588 | 0.50588 | 0.50588 | 0.0 | 16.20 Comm | 0.13894 | 0.13894 | 0.13894 | 0.0 | 4.45 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.03 Other | | 0.2549 | | | 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: 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 = 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 : 40177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40177 -3026.1157 -3026.1157 -12117.691 -3242.0789 1918.1595 -35029.154 -3026.1157 0 40200 -3026.3938 -3026.3938 94.115599 -37.154204 1480.8426 -1161.3416 -3026.3938 0 40300 -3026.4321 -3026.4321 -47.511177 -79.086859 -28.638276 -34.808396 -3026.4321 0 40400 -3026.4326 -3026.4326 60.892208 223.87117 -91.075923 49.881379 -3026.4326 0 40500 -3026.4326 -3026.4326 -35.701159 -135.36246 56.374564 -28.11558 -3026.4326 0 40600 -3026.4326 -3026.4326 -2.9153824 -5.8228898 0.27063521 -3.1938927 -3026.4326 0 40700 -3026.4326 -3026.4326 -0.81249694 -2.5096336 -2.548526 2.6206688 -3026.4326 0 40800 -3026.4326 -3026.4326 0.46467836 0.81038635 0.024095117 0.55955362 -3026.4326 0 40900 -3026.4326 -3026.4326 0.012554695 0.036972944 0.012207845 -0.011516704 -3026.4326 0 41000 -3026.4326 -3026.4326 0.00035746043 -0.0032487079 0.00010266456 0.0042184246 -3026.4326 0 41100 -3026.4326 -3026.4326 1.3765568e-06 1.2961519e-05 6.2739084e-07 -9.4592397e-06 -3026.4326 0 41200 -3026.4326 -3026.4326 3.2834837e-09 5.7382388e-08 -1.1612086e-07 6.8588924e-08 -3026.4326 0 41270 -3026.4326 -3026.4326 -1.0988398e-07 -7.5177339e-08 -1.8485308e-07 -6.962154e-08 -3026.4326 0 Loop time of 3.73637 on 1 procs for 1093 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 = -3026.1156559 -3026.43263951 -3026.43263951 Force two-norm initial, final = 34.9805 2.42369e-10 Force max component initial, final = 33.2522 1.75368e-10 Final line search alpha, max atom move = 1 1.75368e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.664 | 2.664 | 2.664 | 0.0 | 71.30 Neigh | 0.55141 | 0.55141 | 0.55141 | 0.0 | 14.76 Comm | 0.12251 | 0.12251 | 0.12251 | 0.0 | 3.28 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.03 Other | | 0.397 | | | 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: 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 = 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 : 41270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41270 -3028.5711 -3028.5711 -11462.105 -5091.8428 2927.5543 -32222.028 -3028.5711 0 41300 -3028.82 -3028.82 -125.97589 2376.7973 -2067.2028 -687.52224 -3028.82 0 41400 -3028.8387 -3028.8387 56.004722 45.461716 235.91882 -113.36637 -3028.8387 0 41500 -3028.8392 -3028.8392 -27.284186 38.557225 -89.033609 -31.376175 -3028.8392 0 41600 -3028.8393 -3028.8393 50.879041 42.759725 -33.078585 142.95598 -3028.8393 0 41700 -3028.8393 -3028.8393 4.1132069 -1.7647953 14.500132 -0.39571627 -3028.8393 0 41800 -3028.8393 -3028.8393 -1.0683248 -1.8593561 2.1016903 -3.4473086 -3028.8393 0 41900 -3028.8393 -3028.8393 -2.4942638 -4.3742443 -1.2608387 -1.8477083 -3028.8393 0 42000 -3028.8393 -3028.8393 0.0059021111 -0.14617579 -0.49943042 0.66331255 -3028.8393 0 42100 -3028.8393 -3028.8393 0.038594641 -0.13230215 0.12006376 0.12802231 -3028.8393 0 42200 -3028.8393 -3028.8393 0.016684474 0.066765557 0.0094909523 -0.026203086 -3028.8393 0 42300 -3028.8393 -3028.8393 0.033970795 0.029393884 -0.03617539 0.10869389 -3028.8393 0 42400 -3028.8393 -3028.8393 0.00034014718 -3.5834573e-05 0.00053577824 0.00052049787 -3028.8393 0 42500 -3028.8393 -3028.8393 -4.5884805e-07 5.8791406e-07 4.2544491e-06 -6.2189073e-06 -3028.8393 0 42600 -3028.8393 -3028.8393 2.3768248e-08 3.2685334e-08 6.7443859e-09 3.1875025e-08 -3028.8393 0 42632 -3028.8393 -3028.8393 9.2824831e-08 -7.0672811e-09 6.3808281e-08 2.2173349e-07 -3028.8393 0 Loop time of 4.71408 on 1 procs for 1362 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 = -3028.57111502 -3028.83928618 -3028.83928618 Force two-norm initial, final = 32.505 2.21596e-10 Force max component initial, final = 30.5685 2.10381e-10 Final line search alpha, max atom move = 1 2.10381e-10 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5122 | 3.5122 | 3.5122 | 0.0 | 74.50 Neigh | 0.66179 | 0.66179 | 0.66179 | 0.0 | 14.04 Comm | 0.16531 | 0.16531 | 0.16531 | 0.0 | 3.51 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 Modify | 0.010811 | 0.010811 | 0.010811 | 0.0 | 0.23 Other | | 0.3636 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 286 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 : 42632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42632 -3030.6128 -3030.6128 -9433.2689 -7024.8552 4664.8567 -25939.808 -3030.6128 0 42700 -3030.7819 -3030.7819 -2503.0823 -3570.0403 -1561.8907 -2377.3159 -3030.7819 0 42800 -3030.7858 -3030.7858 90.271539 109.8883 152.55985 8.36646 -3030.7858 0 42900 -3030.7859 -3030.7859 -66.45175 -44.660236 -60.094726 -94.60029 -3030.7859 0 43000 -3030.7859 -3030.7859 7.1552967 18.489763 11.010069 -8.0339418 -3030.7859 0 43100 -3030.7859 -3030.7859 9.9839986 0.64345075 18.086344 11.222201 -3030.7859 0 43200 -3030.7859 -3030.7859 -0.77677577 -0.90708887 -0.39641043 -1.026828 -3030.7859 0 43300 -3030.7859 -3030.7859 0.022408358 0.053066642 0.12940609 -0.11524766 -3030.7859 0 43400 -3030.7859 -3030.7859 -0.079090431 -0.024820185 -0.17245544 -0.039995666 -3030.7859 0 43500 -3030.7859 -3030.7859 0.0048211741 0.00058211104 0.0065332738 0.0073481373 -3030.7859 0 43515 -3030.7859 -3030.7859 0.0073397762 0.017057999 0.020850564 -0.015889235 -3030.7859 0 Loop time of 3.20152 on 1 procs for 883 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.61275998 -3030.78591377 -3030.78591377 Force two-norm initial, final = 27.0124 3.04607e-05 Force max component initial, final = 24.5951 1.97582e-05 Final line search alpha, max atom move = 1 1.97582e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1321 | 2.1321 | 2.1321 | 0.0 | 66.60 Neigh | 0.65263 | 0.65263 | 0.65263 | 0.0 | 20.39 Comm | 0.10725 | 0.10725 | 0.10725 | 0.0 | 3.35 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.03 Other | | 0.3084 | | | 9.63 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: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 274 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43515 -3031.9409 -3031.9409 -6143.0112 -8742.6173 6668.1426 -16354.559 -3031.9409 0 43600 -3032.009 -3032.009 52.014544 -15.920295 29.449992 142.51394 -3032.009 0 43700 -3032.0101 -3032.0101 160.13699 197.32631 121.44546 161.6392 -3032.0101 0 43800 -3032.0101 -3032.0101 -3.6555429 2.4996019 -11.307399 -2.1588312 -3032.0101 0 43900 -3032.0101 -3032.0101 -0.32129629 -4.2749083 0.71144234 2.5995771 -3032.0101 0 44000 -3032.0101 -3032.0101 0.0045731528 0.014112658 0.0043896749 -0.004782875 -3032.0101 0 44100 -3032.0101 -3032.0101 0.00056201102 -0.0024874684 0.0035898756 0.00058362581 -3032.0101 0 44200 -3032.0101 -3032.0101 8.8800643e-05 0.00039085467 -0.00035181609 0.00022736335 -3032.0101 0 44300 -3032.0101 -3032.0101 -8.0469973e-08 -6.5200401e-08 -2.166721e-07 4.0462578e-08 -3032.0101 0 44317 -3032.0101 -3032.0101 5.0427745e-08 2.9066373e-08 6.4324724e-08 5.789214e-08 -3032.0101 0 Loop time of 2.88741 on 1 procs for 802 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 = -3031.94091323 -3032.01009833 -3032.01009833 Force two-norm initial, final = 19.336 1.42548e-10 Force max component initial, final = 15.5002 6.09341e-11 Final line search alpha, max atom move = 1 6.09341e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.074 | 2.074 | 2.074 | 0.0 | 71.83 Neigh | 0.45951 | 0.45951 | 0.45951 | 0.0 | 15.91 Comm | 0.097614 | 0.097614 | 0.097614 | 0.0 | 3.38 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.03 Other | | 0.2552 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 242 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44317 -3032.3894 -3032.3894 -1958.795 -9074.1877 8451.3431 -5253.5403 -3032.3894 0 44400 -3032.3983 -3032.3983 -40.418166 -42.67139 -60.731962 -17.851147 -3032.3983 0 44500 -3032.3984 -3032.3984 15.273923 39.156038 5.4072379 1.258494 -3032.3984 0 44600 -3032.3984 -3032.3984 -1.1392725 -0.82638852 -1.4905698 -1.100859 -3032.3984 0 44700 -3032.3984 -3032.3984 -0.25677631 1.2725293 -1.9013172 -0.14154105 -3032.3984 0 44800 -3032.3984 -3032.3984 0.040680514 0.13942797 -0.21655964 0.19917321 -3032.3984 0 44847 -3032.3984 -3032.3984 -0.021354457 0.18798905 -0.14744588 -0.10460654 -3032.3984 0 Loop time of 1.87831 on 1 procs for 530 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.38939585 -3032.39840646 -3032.39840646 Force two-norm initial, final = 12.8635 0.000305644 Force max component initial, final = 8.59797 0.000178154 Final line search alpha, max atom move = 1 0.000178154 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2533 | 1.2533 | 1.2533 | 0.0 | 66.72 Neigh | 0.41888 | 0.41888 | 0.41888 | 0.0 | 22.30 Comm | 0.05282 | 0.05282 | 0.05282 | 0.0 | 2.81 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.03 Other | | 0.1526 | | | 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: 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 = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44847 -3032.274 -3032.274 643.43357 120.95665 97.724561 1711.6195 -3032.274 0 44900 -3032.2747 -3032.2747 101.55181 138.08861 46.630612 119.9362 -3032.2747 0 45000 -3032.2747 -3032.2747 -1.3048125 4.8150566 -2.8176261 -5.9118681 -3032.2747 0 45100 -3032.2747 -3032.2747 -1.6542244 -2.4957842 -2.8393059 0.37241694 -3032.2747 0 45200 -3032.2747 -3032.2747 2.2209986 4.6838715 -2.3596446 4.3387688 -3032.2747 0 45300 -3032.2747 -3032.2747 0.26062317 -0.072635534 0.35559924 0.49890581 -3032.2747 0 45400 -3032.2747 -3032.2747 0.0048525715 0.027676678 0.090638299 -0.10375726 -3032.2747 0 45500 -3032.2747 -3032.2747 0.0016244886 -0.00066633083 -0.003741695 0.0092814916 -3032.2747 0 45600 -3032.2747 -3032.2747 1.036966e-06 3.8434021e-05 -3.6029838e-05 7.0671501e-07 -3032.2747 0 45674 -3032.2747 -3032.2747 5.823619e-08 9.7685433e-09 1.4278719e-07 2.2152836e-08 -3032.2747 0 Loop time of 2.74643 on 1 procs for 827 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 = -3032.27398899 -3032.27469482 -3032.27469482 Force two-norm initial, final = 1.71273 2.00296e-10 Force max component initial, final = 1.62167 1.35287e-10 Final line search alpha, max atom move = 1 1.35287e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1324 | 2.1324 | 2.1324 | 0.0 | 77.64 Neigh | 0.20128 | 0.20128 | 0.20128 | 0.0 | 7.33 Comm | 0.088842 | 0.088842 | 0.088842 | 0.0 | 3.23 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.03 Other | | 0.3228 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 45674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45674 -3031.8996 -3031.8996 1940.0573 -8713.6488 9363.5594 5170.2614 -3031.8996 0 45700 -3031.9075 -3031.9075 114.6907 161.69086 117.62053 64.760707 -3031.9075 0 45800 -3031.9081 -3031.9081 6.1467158 4.0944945 1.9378291 12.407824 -3031.9081 0 45900 -3031.9082 -3031.9082 -0.36327363 1.6422557 -1.4729848 -1.2590917 -3031.9082 0 46000 -3031.9082 -3031.9082 -1.0203664 -1.2914091 -1.121605 -0.6480851 -3031.9082 0 46100 -3031.9082 -3031.9082 0.14995566 -0.064247175 1.547936 -1.0338219 -3031.9082 0 46200 -3031.9082 -3031.9082 0.12198531 0.19119708 0.12990583 0.044853021 -3031.9082 0 46300 -3031.9082 -3031.9082 -0.023314305 -0.0075841526 0.0091754012 -0.071534164 -3031.9082 0 46400 -3031.9082 -3031.9082 -0.0018202556 -0.012145819 -0.0094762727 0.016161325 -3031.9082 0 46500 -3031.9082 -3031.9082 -1.6029698e-06 8.0927825e-06 -9.6327195e-06 -3.2689725e-06 -3031.9082 0 46536 -3031.9082 -3031.9082 2.9659961e-07 2.3994676e-06 7.1905404e-07 -2.2287228e-06 -3031.9082 0 Loop time of 2.8938 on 1 procs for 862 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.89963852 -3031.90815428 -3031.90815428 Force two-norm initial, final = 13.1693 3.20177e-09 Force max component initial, final = 8.87169 2.27422e-09 Final line search alpha, max atom move = 1 2.27422e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.145 | 2.145 | 2.145 | 0.0 | 74.12 Neigh | 0.34716 | 0.34716 | 0.34716 | 0.0 | 12.00 Comm | 0.098149 | 0.098149 | 0.098149 | 0.0 | 3.39 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.03 Other | | 0.3023 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 46536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46536 -3031.0453 -3031.0453 4516.5049 -7735.2004 9400.2232 11884.492 -3031.0453 0 46600 -3031.0782 -3031.0782 71.811173 33.235706 38.456991 143.74082 -3031.0782 0 46700 -3031.0791 -3031.0791 -29.308414 -28.746614 -2.3453476 -56.833279 -3031.0791 0 46800 -3031.0792 -3031.0792 -2.8289788 -34.38394 16.428643 9.4683612 -3031.0792 0 46900 -3031.0792 -3031.0792 0.32045347 -4.808913 4.1976166 1.5726568 -3031.0792 0 47000 -3031.0792 -3031.0792 -0.4864917 2.2794405 -0.67983476 -3.0590809 -3031.0792 0 47100 -3031.0792 -3031.0792 0.25110532 0.052140935 0.29513174 0.40604328 -3031.0792 0 47200 -3031.0792 -3031.0792 0.17989201 0.31239499 -0.10186452 0.32914557 -3031.0792 0 47300 -3031.0792 -3031.0792 0.26530647 0.13071043 0.34739422 0.31781475 -3031.0792 0 47400 -3031.0792 -3031.0792 -0.35886 -0.43219428 -0.2915781 -0.35280762 -3031.0792 0 47500 -3031.0792 -3031.0792 -0.032341967 -0.076372673 -0.043408063 0.022754834 -3031.0792 0 47600 -3031.0792 -3031.0792 -0.0027741333 -0.0012801324 -0.0031086056 -0.003933662 -3031.0792 0 47627 -3031.0792 -3031.0792 -0.0018365797 -0.026070773 0.032271913 -0.011710879 -3031.0792 0 Loop time of 3.74121 on 1 procs for 1091 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 = -3031.04530731 -3031.0791606 -3031.0791606 Force two-norm initial, final = 16.5337 4.62528e-05 Force max component initial, final = 11.261 3.05781e-05 Final line search alpha, max atom move = 1 3.05781e-05 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9317 | 2.9317 | 2.9317 | 0.0 | 78.36 Neigh | 0.37799 | 0.37799 | 0.37799 | 0.0 | 10.10 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 3.45 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.03 Other | | 0.3011 | | | 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: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 47627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47627 -3030.004 -3030.004 5962.8937 -6148.2983 8754.1686 15282.811 -3030.004 0 47700 -3030.0542 -3030.0542 -469.46036 241.27406 -1437.8237 -211.83144 -3030.0542 0 47800 -3030.0555 -3030.0555 -86.305623 -73.50957 -131.04006 -54.367235 -3030.0555 0 47900 -3030.0556 -3030.0556 4.5010721 6.8239641 7.607708 -0.92845569 -3030.0556 0 48000 -3030.0556 -3030.0556 -94.528535 -142.83641 -41.90411 -98.845083 -3030.0556 0 48100 -3030.0556 -3030.0556 0.66507454 -0.058914019 0.8108717 1.2432659 -3030.0556 0 48200 -3030.0556 -3030.0556 0.034141847 0.019033048 0.064781976 0.018610516 -3030.0556 0 48300 -3030.0556 -3030.0556 -0.10133087 -0.049848489 -0.14323279 -0.11091133 -3030.0556 0 48400 -3030.0556 -3030.0556 0.0024713522 -0.0014445834 0.0029591151 0.0058995249 -3030.0556 0 48497 -3030.0556 -3030.0556 0.0061732953 0.0057722506 0.0033479665 0.0093996687 -3030.0556 0 Loop time of 3.13999 on 1 procs for 870 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 = -3030.00399792 -3030.0556146 -3030.0556146 Force two-norm initial, final = 18.27 1.11575e-05 Force max component initial, final = 14.4835 8.90763e-06 Final line search alpha, max atom move = 1 8.90763e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1729 | 2.1729 | 2.1729 | 0.0 | 69.20 Neigh | 0.51667 | 0.51667 | 0.51667 | 0.0 | 16.45 Comm | 0.11494 | 0.11494 | 0.11494 | 0.0 | 3.66 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.017096 | 0.017096 | 0.017096 | 0.0 | 0.54 Other | | 0.3182 | | | 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: 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 = 250 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48497 -3028.9869 -3028.9869 6040.2798 -5027.3456 7528.5617 15619.623 -3028.9869 0 48500 -3028.9934 -3028.9934 5135.0712 2450.6826 1473.1725 11481.359 -3028.9934 0 48600 -3029.038 -3029.038 -421.40523 -312.09969 -902.15187 -49.964128 -3029.038 0 48700 -3029.0384 -3029.0384 66.450593 41.400489 153.29636 4.6549337 -3029.0384 0 48800 -3029.0384 -3029.0384 -16.980363 1.2045912 9.3675818 -61.513261 -3029.0384 0 48900 -3029.0384 -3029.0384 -9.6259062 11.354587 -19.597666 -20.63464 -3029.0384 0 49000 -3029.0384 -3029.0384 6.3555014 7.5469539 12.978779 -1.4592285 -3029.0384 0 49100 -3029.0384 -3029.0384 -0.96988168 -0.33415322 -2.4690146 -0.10647716 -3029.0384 0 49200 -3029.0384 -3029.0384 0.006255181 0.010608458 -0.00074194034 0.0088990248 -3029.0384 0 49300 -3029.0384 -3029.0384 1.4943225e-05 1.6249367e-05 1.7304371e-05 1.1275937e-05 -3029.0384 0 49348 -3029.0384 -3029.0384 -1.6270112e-07 -1.2453948e-07 -4.5177218e-07 8.8208287e-08 -3029.0384 0 Loop time of 3.01718 on 1 procs for 851 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 = -3028.98689346 -3029.03842303 -3029.03842303 Force two-norm initial, final = 17.7229 5.27879e-10 Force max component initial, final = 14.8061 4.28306e-10 Final line search alpha, max atom move = 1 4.28306e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1388 | 2.1388 | 2.1388 | 0.0 | 70.89 Neigh | 0.54108 | 0.54108 | 0.54108 | 0.0 | 17.93 Comm | 0.073358 | 0.073358 | 0.073358 | 0.0 | 2.43 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.03 Other | | 0.2627 | | | 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: 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 = 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 : 49348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49348 -3028.1139 -3028.1139 4956.6444 -3963.9492 5723.1625 13110.72 -3028.1139 0 49400 -3028.1509 -3028.1509 -1537.1603 -1512.897 -1597.713 -1500.871 -3028.1509 0 49500 -3028.152 -3028.152 -8.2112913 36.879708 47.006968 -108.52055 -3028.152 0 49600 -3028.1521 -3028.1521 -6.2754948 -12.274793 -2.7728656 -3.7788254 -3028.1521 0 49700 -3028.1521 -3028.1521 1.1891303 2.7708827 -3.8738381 4.6703463 -3028.1521 0 49800 -3028.1521 -3028.1521 -2.239254 -1.967066 -1.937149 -2.8135471 -3028.1521 0 49900 -3028.1521 -3028.1521 0.23653181 0.2885002 0.30701999 0.11407525 -3028.1521 0 50000 -3028.1521 -3028.1521 -0.0003149641 -0.0030085047 -0.0016049526 0.003668565 -3028.1521 0 50100 -3028.1521 -3028.1521 -0.00030160684 -0.00027275257 -0.00032896743 -0.0003031005 -3028.1521 0 50200 -3028.1521 -3028.1521 5.4412805e-07 8.8171067e-07 6.0791398e-07 1.4275951e-07 -3028.1521 0 50210 -3028.1521 -3028.1521 2.1585905e-08 1.8609398e-08 4.034521e-09 4.2113797e-08 -3028.1521 0 Loop time of 3.02592 on 1 procs for 862 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 = -3028.11391108 -3028.15205812 -3028.15205812 Force two-norm initial, final = 14.6279 7.69911e-11 Force max component initial, final = 12.4308 3.99283e-11 Final line search alpha, max atom move = 1 3.99283e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2509 | 2.2509 | 2.2509 | 0.0 | 74.39 Neigh | 0.45746 | 0.45746 | 0.45746 | 0.0 | 15.12 Comm | 0.075449 | 0.075449 | 0.075449 | 0.0 | 2.49 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.03 Other | | 0.241 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 50210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50210 -3027.4477 -3027.4477 3934.5275 -2734.7876 4326.2275 10212.143 -3027.4477 0 50300 -3027.4703 -3027.4703 -29.816605 -59.348031 -28.907022 -1.1947628 -3027.4703 0 50400 -3027.4705 -3027.4705 -3.7310422 -2.03434 -8.9481658 -0.2106209 -3027.4705 0 50500 -3027.4705 -3027.4705 2.3303909 -2.6572835 3.6682288 5.9802274 -3027.4705 0 50600 -3027.4705 -3027.4705 -0.44130611 -11.02117 7.6818824 2.0153696 -3027.4705 0 50700 -3027.4705 -3027.4705 0.45867702 1.5365969 -0.52378755 0.36322178 -3027.4705 0 50800 -3027.4705 -3027.4705 0.10436789 -0.21511602 0.1753641 0.35285561 -3027.4705 0 50900 -3027.4705 -3027.4705 0.0066852567 -0.0053018003 0.016893082 0.008464489 -3027.4705 0 51000 -3027.4705 -3027.4705 1.1156596e-06 3.9223371e-06 1.0796426e-05 -1.1371785e-05 -3027.4705 0 51100 -3027.4705 -3027.4705 -1.499548e-07 -1.1874954e-07 -2.7057629e-07 -6.0538561e-08 -3027.4705 0 51129 -3027.4705 -3027.4705 1.410095e-09 -2.2311894e-08 1.1020312e-08 1.5521867e-08 -3027.4705 0 Loop time of 3.25597 on 1 procs for 919 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 = -3027.44771639 -3027.47052397 -3027.47052397 Force two-norm initial, final = 11.2543 4.52503e-11 Force max component initial, final = 9.68447 2.11636e-11 Final line search alpha, max atom move = 1 2.11636e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.361 | 2.361 | 2.361 | 0.0 | 72.51 Neigh | 0.50236 | 0.50236 | 0.50236 | 0.0 | 15.43 Comm | 0.11666 | 0.11666 | 0.11666 | 0.0 | 3.58 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.03 Other | | 0.2747 | | | 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: 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 = 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 : 51129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51129 -3027.0268 -3027.0268 2473.8295 -1600.0604 2542.5282 6479.0206 -3027.0268 0 51200 -3027.036 -3027.036 90.434853 746.13491 -206.75345 -268.0769 -3027.036 0 51300 -3027.0362 -3027.0362 104.66557 69.146741 95.768584 149.08139 -3027.0362 0 51400 -3027.0362 -3027.0362 -3.8571249 -7.0199635 0.96708508 -5.5184963 -3027.0362 0 51500 -3027.0362 -3027.0362 -0.23653053 -0.18994366 -0.52612094 0.0064730014 -3027.0362 0 51600 -3027.0362 -3027.0362 -0.074771068 -0.10749303 -0.12533243 0.0085122617 -3027.0362 0 51670 -3027.0362 -3027.0362 -0.001632108 -0.0038752723 0.0068066443 -0.0078276959 -3027.0362 0 Loop time of 1.99821 on 1 procs for 541 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.02683031 -3027.03616101 -3027.03616101 Force two-norm initial, final = 7.04562 1.05854e-05 Force max component initial, final = 6.14523 7.42431e-06 Final line search alpha, max atom move = 1 7.42431e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4136 | 1.4136 | 1.4136 | 0.0 | 70.74 Neigh | 0.30069 | 0.30069 | 0.30069 | 0.0 | 15.05 Comm | 0.092848 | 0.092848 | 0.092848 | 0.0 | 4.65 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.03 Other | | 0.1903 | | | 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: 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 = 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 : 51670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51670 -3026.8649 -3026.8649 899.7771 -741.33077 949.25157 2491.4105 -3026.8649 0 51700 -3026.8662 -3026.8662 194.49314 230.99942 14.817434 337.66256 -3026.8662 0 51800 -3026.8663 -3026.8663 22.951135 67.169779 -19.225163 20.908791 -3026.8663 0 51900 -3026.8663 -3026.8663 -1.0953091 0.3501706 -3.9916799 0.3555819 -3026.8663 0 52000 -3026.8663 -3026.8663 1.6503983 1.6988112 0.67854292 2.5738408 -3026.8663 0 52100 -3026.8663 -3026.8663 0.030378841 0.071912646 0.018889585 0.00033429225 -3026.8663 0 52174 -3026.8663 -3026.8663 0.01830335 0.014213503 0.030104665 0.010591881 -3026.8663 0 Loop time of 1.69098 on 1 procs for 504 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 = -3026.86489354 -3026.86633357 -3026.86633357 Force two-norm initial, final = 2.73301 3.36185e-05 Force max component initial, final = 2.3633 2.85576e-05 Final line search alpha, max atom move = 1 2.85576e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 76.57 Neigh | 0.21023 | 0.21023 | 0.21023 | 0.0 | 12.43 Comm | 0.072301 | 0.072301 | 0.072301 | 0.0 | 4.28 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.03 Other | | 0.1129 | | | 6.68 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: 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 = 114 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 : 52174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52174 -3026.9669 -3026.9669 -578.0532 254.91343 -554.92982 -1434.1432 -3026.9669 0 52200 -3026.9673 -3026.9673 -29.917745 -9.7850041 -6.2412739 -73.726956 -3026.9673 0 52300 -3026.9674 -3026.9674 -3.0139582 -17.220365 10.128851 -1.9503613 -3026.9674 0 52400 -3026.9674 -3026.9674 0.31906304 -3.8622964 12.899902 -8.0804162 -3026.9674 0 52500 -3026.9674 -3026.9674 0.12431532 0.14329047 0.13267277 0.096982721 -3026.9674 0 52600 -3026.9674 -3026.9674 -0.00016276326 -0.0034174781 -0.011821975 0.014751163 -3026.9674 0 52638 -3026.9674 -3026.9674 -5.9412922e-05 -0.00032675423 -0.00033830183 0.0004868173 -3026.9674 0 Loop time of 1.54672 on 1 procs for 464 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 = -3026.96692333 -3026.96737276 -3026.96737276 Force two-norm initial, final = 1.53545 2.03193e-06 Force max component initial, final = 1.36045 4.61803e-07 Final line search alpha, max atom move = 1 4.61803e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 72.94 Neigh | 0.19247 | 0.19247 | 0.19247 | 0.0 | 12.44 Comm | 0.089077 | 0.089077 | 0.089077 | 0.0 | 5.76 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.03 Other | | 0.1364 | | | 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: 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 = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52638 -3027.3287 -3027.3287 -2024.5055 1244.3063 -2031.3558 -5286.4671 -3027.3287 0 52700 -3027.3348 -3027.3348 55.26602 214.85152 133.88828 -182.94175 -3027.3348 0 52800 -3027.335 -3027.335 -109.23878 -80.463378 -125.48421 -121.76876 -3027.335 0 52900 -3027.335 -3027.335 -1.3635305 7.2276259 -0.33962176 -10.978596 -3027.335 0 53000 -3027.335 -3027.335 0.54973026 1.8706347 -0.97618944 0.75474552 -3027.335 0 53100 -3027.335 -3027.335 -0.12632809 -0.053129701 -0.112963 -0.21289156 -3027.335 0 Loop time of 1.80848 on 1 procs for 462 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 = -3027.32870326 -3027.33500188 -3027.33500188 Force two-norm initial, final = 5.71336 0.000343796 Force max component initial, final = 5.0147 0.00020195 Final line search alpha, max atom move = 1 0.00020195 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1665 | 1.1665 | 1.1665 | 0.0 | 64.50 Neigh | 0.46437 | 0.46437 | 0.46437 | 0.0 | 25.68 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 2.88 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.03 Other | | 0.1248 | | | 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: 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 = 172 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53100 -3027.9396 -3027.9396 -3227.9226 2493.7231 -3471.2388 -8706.2521 -3027.9396 0 53200 -3027.9573 -3027.9573 -17.701536 14.652027 68.721878 -136.47851 -3027.9573 0 53300 -3027.9573 -3027.9573 -1.5680653 -19.383935 0.35617337 14.323566 -3027.9573 0 53400 -3027.9573 -3027.9573 11.093849 24.976667 -9.5746175 17.879497 -3027.9573 0 53500 -3027.9573 -3027.9573 2.9672528 -1.8839859 4.7341387 6.0516057 -3027.9573 0 53600 -3027.9573 -3027.9573 1.7834714 -2.9107781 6.533893 1.7272992 -3027.9573 0 53700 -3027.9573 -3027.9573 0.25237608 1.0847103 -0.068300236 -0.25928181 -3027.9573 0 53800 -3027.9573 -3027.9573 0.00014431337 -0.0022689668 0.0016823488 0.001019558 -3027.9573 0 53900 -3027.9573 -3027.9573 -3.3591427e-06 -7.4341927e-06 -6.5955527e-07 -1.9836801e-06 -3027.9573 0 53961 -3027.9573 -3027.9573 2.7428907e-06 3.8326154e-06 5.5229309e-07 3.8437636e-06 -3027.9573 0 Loop time of 3.20707 on 1 procs for 861 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.93963501 -3027.95733485 -3027.95733485 Force two-norm initial, final = 9.55468 5.19296e-09 Force max component initial, final = 8.25796 3.64594e-09 Final line search alpha, max atom move = 1 3.64594e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2104 | 2.2104 | 2.2104 | 0.0 | 68.92 Neigh | 0.58717 | 0.58717 | 0.58717 | 0.0 | 18.31 Comm | 0.13788 | 0.13788 | 0.13788 | 0.0 | 4.30 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.03 Other | | 0.2705 | | | 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 264 Dangerous builds = 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 : 53961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53961 -3028.7682 -3028.7682 -4347.5618 3333.4813 -4844.3439 -11531.823 -3028.7682 0 54000 -3028.7978 -3028.7978 -736.9429 -604.18359 -375.18237 -1231.4627 -3028.7978 0 54100 -3028.8003 -3028.8003 0.12367195 -21.392414 -31.328115 53.091545 -3028.8003 0 54200 -3028.8003 -3028.8003 -20.604045 -46.750173 -4.9784465 -10.083515 -3028.8003 0 54300 -3028.8003 -3028.8003 -1.292599 1.5126839 -3.2090027 -2.181478 -3028.8003 0 54400 -3028.8003 -3028.8003 0.090008318 0.28292198 -0.075781244 0.062884221 -3028.8003 0 54500 -3028.8003 -3028.8003 0.033615076 0.10449052 -0.0045602154 0.00091492425 -3028.8003 0 54600 -3028.8003 -3028.8003 0.0018569296 0.00044336454 -0.0025266629 0.0076540871 -3028.8003 0 54700 -3028.8003 -3028.8003 8.2231812e-07 -1.6742633e-06 -7.1077507e-06 1.1248968e-05 -3028.8003 0 54723 -3028.8003 -3028.8003 6.8579535e-07 6.1192698e-07 4.9560165e-07 9.4985741e-07 -3028.8003 0 Loop time of 2.733 on 1 procs for 762 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 = -3028.76822765 -3028.80032925 -3028.80032925 Force two-norm initial, final = 12.7558 1.41621e-09 Force max component initial, final = 10.9365 9.00854e-10 Final line search alpha, max atom move = 1 9.00854e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0802 | 2.0802 | 2.0802 | 0.0 | 76.12 Neigh | 0.33203 | 0.33203 | 0.33203 | 0.0 | 12.15 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 4.62 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.03 Other | | 0.1934 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 210 Dangerous builds = 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 : 54723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54723 -3029.7548 -3029.7548 -5089.6941 4424.5883 -6201.9438 -13491.727 -3029.7548 0 54800 -3029.7989 -3029.7989 -25.567133 47.458093 -97.762502 -26.39699 -3029.7989 0 54900 -3029.7997 -3029.7997 13.523296 12.387078 16.70711 11.475698 -3029.7997 0 55000 -3029.7997 -3029.7997 -2.4250453 1.4984113 -10.528625 1.7550782 -3029.7997 0 55100 -3029.7997 -3029.7997 -0.94858544 -2.227452 0.059432897 -0.67773723 -3029.7997 0 55200 -3029.7997 -3029.7997 0.021249669 -0.17413873 -0.04537174 0.28325948 -3029.7997 0 55300 -3029.7997 -3029.7997 0.017131003 0.011020295 0.023085469 0.017287244 -3029.7997 0 55400 -3029.7997 -3029.7997 -0.0017811221 -0.0014116993 -0.0029336347 -0.00099803236 -3029.7997 0 55500 -3029.7997 -3029.7997 2.7389248e-06 1.3885251e-05 5.8534844e-06 -1.1521961e-05 -3029.7997 0 55600 -3029.7997 -3029.7997 9.8320832e-07 1.9926926e-06 1.6237725e-06 -6.6684008e-07 -3029.7997 0 55619 -3029.7997 -3029.7997 6.3627063e-07 9.6207242e-07 7.0750362e-07 2.3923584e-07 -3029.7997 0 Loop time of 3.0406 on 1 procs for 896 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 = -3029.75479938 -3029.79971002 -3029.79971002 Force two-norm initial, final = 15.2472 1.17531e-09 Force max component initial, final = 12.7928 9.11926e-10 Final line search alpha, max atom move = 1 9.11926e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2373 | 2.2373 | 2.2373 | 0.0 | 73.58 Neigh | 0.36348 | 0.36348 | 0.36348 | 0.0 | 11.95 Comm | 0.20135 | 0.20135 | 0.20135 | 0.0 | 6.62 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.03 Other | | 0.2373 | | | 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: 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 = 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 : 55619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55619 -3030.7971 -3030.7971 -5480.4013 5490.2822 -7454.9523 -14476.534 -3030.7971 0 55700 -3030.8461 -3030.8461 -64.923706 -44.321498 -88.248031 -62.201589 -3030.8461 0 55800 -3030.8472 -3030.8472 916.89441 1451.3249 695.57797 603.78036 -3030.8472 0 55900 -3030.8472 -3030.8472 93.051585 56.645402 76.802088 145.70726 -3030.8472 0 56000 -3030.8472 -3030.8472 0.47350859 0.43740963 0.31063654 0.6724796 -3030.8472 0 56100 -3030.8472 -3030.8472 -0.072124153 -0.05442277 -0.15612418 -0.0058255115 -3030.8472 0 56200 -3030.8472 -3030.8472 -0.0071694889 -0.0098286608 -0.0035909345 -0.0080888714 -3030.8472 0 56300 -3030.8472 -3030.8472 7.6505063e-05 0.0010913152 -0.00077323548 -8.8564528e-05 -3030.8472 0 56399 -3030.8472 -3030.8472 1.7692577e-07 1.6650569e-07 1.6783216e-07 1.9643947e-07 -3030.8472 0 Loop time of 2.57891 on 1 procs for 780 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 = -3030.79713679 -3030.84724702 -3030.84724702 Force two-norm initial, final = 16.8388 4.28505e-10 Force max component initial, final = 13.7237 1.86234e-10 Final line search alpha, max atom move = 1 1.86234e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9131 | 1.9131 | 1.9131 | 0.0 | 74.18 Neigh | 0.3158 | 0.3158 | 0.3158 | 0.0 | 12.25 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 4.11 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.03 Other | | 0.2431 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 184 Dangerous builds = 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 : 56399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56399 -3031.7243 -3031.7243 -4645.7246 6734.1111 -8474.1271 -12197.158 -3031.7243 0 56400 -3031.7273 -3031.7273 3009.5813 5733.8254 1144.9864 2149.9321 -3031.7273 0 56500 -3031.7623 -3031.7623 -112.84432 134.49964 293.14825 -766.18083 -3031.7623 0 56600 -3031.7627 -3031.7627 -10.431324 7.822944 -16.913076 -22.203839 -3031.7627 0 56700 -3031.7627 -3031.7627 10.771827 3.0653895 5.3760102 23.87408 -3031.7627 0 56800 -3031.7627 -3031.7627 2.8172235 2.9938915 2.6187323 2.8390468 -3031.7627 0 56900 -3031.7627 -3031.7627 0.4509651 0.42110387 -0.2556267 1.1874181 -3031.7627 0 57000 -3031.7627 -3031.7627 0.30043227 0.14495314 0.37329367 0.38305 -3031.7627 0 57017 -3031.7627 -3031.7627 -0.10437219 -0.0097201662 -0.47999757 0.17660118 -3031.7627 0 Loop time of 2.42253 on 1 procs for 618 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 = -3031.72430233 -3031.76274001 -3031.76274001 Force two-norm initial, final = 15.9012 0.000558908 Force max component initial, final = 11.5602 0.000454924 Final line search alpha, max atom move = 1 0.000454924 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5783 | 1.5783 | 1.5783 | 0.0 | 65.15 Neigh | 0.58058 | 0.58058 | 0.58058 | 0.0 | 23.97 Comm | 0.083327 | 0.083327 | 0.083327 | 0.0 | 3.44 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.03 Other | | 0.1795 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 244 Dangerous builds = 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 : 57017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57017 -3032.2823 -3032.2823 -2696.1454 8090.6336 -8995.7253 -7183.3446 -3032.2823 0 57100 -3032.2969 -3032.2969 14.094784 232.9468 -174.01472 -16.647731 -3032.2969 0 57200 -3032.2971 -3032.2971 -39.84042 46.990829 -99.130788 -67.3813 -3032.2971 0 57300 -3032.2971 -3032.2971 3.0932042 2.4829131 3.6354863 3.1612132 -3032.2971 0 57400 -3032.2971 -3032.2971 -0.86467421 2.1741197 -1.3009739 -3.4671684 -3032.2971 0 57500 -3032.2971 -3032.2971 0.1691978 5.228277 -3.1835057 -1.5371778 -3032.2971 0 57600 -3032.2971 -3032.2971 -0.4749942 -1.0656499 -0.044870403 -0.3144623 -3032.2971 0 57700 -3032.2971 -3032.2971 -0.00088640425 0.0012855206 -0.0051210137 0.0011762804 -3032.2971 0 57800 -3032.2971 -3032.2971 -2.5843716e-07 -6.7237085e-07 -9.3674653e-08 -9.2659841e-09 -3032.2971 0 57899 -3032.2971 -3032.2971 -9.0290606e-08 -1.6752674e-07 -4.4906143e-08 -5.8438939e-08 -3032.2971 0 Loop time of 2.83725 on 1 procs for 882 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 = -3032.28232965 -3032.2971363 -3032.2971363 Force two-norm initial, final = 13.516 3.28042e-10 Force max component initial, final = 8.52431 1.58687e-10 Final line search alpha, max atom move = 1 1.58687e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0931 | 2.0931 | 2.0931 | 0.0 | 73.77 Neigh | 0.31983 | 0.31983 | 0.31983 | 0.0 | 11.27 Comm | 0.11565 | 0.11565 | 0.11565 | 0.0 | 4.08 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.03 Other | | 0.3074 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 174 Dangerous builds = 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 : 57899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57899 -3032.1787 -3032.1787 616.49775 9076.7019 -8849.9786 1622.77 -3032.1787 0 57900 -3032.181 -3032.181 -770.70941 -147.99001 -1173.4347 -990.70353 -3032.181 0 58000 -3032.1815 -3032.1815 -11.512521 19.312473 -37.281672 -16.568365 -3032.1815 0 58100 -3032.1816 -3032.1816 -1.271096 -3.8249919 1.6128387 -1.6011348 -3032.1816 0 58169 -3032.1816 -3032.1816 -1.6534047 -1.7109994 -1.4934663 -1.7557484 -3032.1816 0 Loop time of 1.08474 on 1 procs for 270 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 = -3032.17865561 -3032.1815584 -3032.1815584 Force two-norm initial, final = 12.1199 0.00299206 Force max component initial, final = 8.60012 0.00166355 Final line search alpha, max atom move = 1 0.00166355 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68832 | 0.68832 | 0.68832 | 0.0 | 63.45 Neigh | 0.28661 | 0.28661 | 0.28661 | 0.0 | 26.42 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 2.06 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.03 Other | | 0.08709 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58169 -3031.1998 -3031.1998 5078.2874 9465.6225 -7865.7085 13634.948 -3031.1998 0 58200 -3031.2404 -3031.2404 -281.75842 -2478.2307 2250.6116 -617.65619 -3031.2404 0 58300 -3031.2436 -3031.2436 175.98854 5.1552568 11.790147 511.02022 -3031.2436 0 58400 -3031.2437 -3031.2437 -68.964192 -45.167909 -96.952606 -64.772063 -3031.2437 0 58500 -3031.2437 -3031.2437 0.5024797 -0.49898511 3.168752 -1.1623278 -3031.2437 0 58600 -3031.2437 -3031.2437 0.50255593 0.17346894 0.21939654 1.1148023 -3031.2437 0 58700 -3031.2437 -3031.2437 -0.041707004 -0.12870582 0.052217258 -0.048632455 -3031.2437 0 58800 -3031.2437 -3031.2437 0.034376999 -0.0095521609 0.11946878 -0.0067856226 -3031.2437 0 58900 -3031.2437 -3031.2437 0.071797047 0.048208083 0.0043847059 0.16279835 -3031.2437 0 58922 -3031.2437 -3031.2437 0.013193907 0.027883951 -0.001489875 0.013187644 -3031.2437 0 Loop time of 2.62644 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 = -3031.19981305 -3031.24371194 -3031.24371194 Force two-norm initial, final = 17.9078 2.99853e-05 Force max component initial, final = 12.9193 2.64205e-05 Final line search alpha, max atom move = 1 2.64205e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9092 | 1.9092 | 1.9092 | 0.0 | 72.69 Neigh | 0.38809 | 0.38809 | 0.38809 | 0.0 | 14.78 Comm | 0.083108 | 0.083108 | 0.083108 | 0.0 | 3.16 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.03 Other | | 0.245 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58922 -3029.3676 -3029.3676 9683.4335 8807.9384 -6261.4451 26503.807 -3029.3676 0 59000 -3029.5161 -3029.5161 186.76541 443.63231 215.0961 -98.43218 -3029.5161 0 59100 -3029.5178 -3029.5178 -109.76174 -44.203961 -83.593247 -201.488 -3029.5178 0 59200 -3029.5178 -3029.5178 3.3369432 6.730774 0.28992108 2.9901345 -3029.5178 0 59300 -3029.5178 -3029.5178 6.8461814 15.964806 9.3957891 -4.8220505 -3029.5178 0 59400 -3029.5178 -3029.5178 0.81233704 1.7809121 1.4759657 -0.81986665 -3029.5178 0 59500 -3029.5178 -3029.5178 -0.012360431 -0.012499279 -0.19306903 0.16848702 -3029.5178 0 59600 -3029.5178 -3029.5178 -0.062625912 -0.041672473 -0.071462052 -0.074743212 -3029.5178 0 59700 -3029.5178 -3029.5178 0.00028609683 0.00030845225 -0.00052628886 0.0010761271 -3029.5178 0 59800 -3029.5178 -3029.5178 7.7011042e-06 7.2215715e-06 1.1482336e-05 4.3994049e-06 -3029.5178 0 59804 -3029.5178 -3029.5178 -8.7652071e-06 -7.0465096e-06 -9.4186557e-06 -9.830456e-06 -3029.5178 0 Loop time of 3.15223 on 1 procs for 882 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 = -3029.36758994 -3029.51784075 -3029.51784075 Force two-norm initial, final = 28.3225 1.45846e-08 Force max component initial, final = 25.1175 9.31525e-09 Final line search alpha, max atom move = 1 9.31525e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2376 | 2.2376 | 2.2376 | 0.0 | 70.98 Neigh | 0.54004 | 0.54004 | 0.54004 | 0.0 | 17.13 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 3.49 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.03 Other | | 0.2635 | | | 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: 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 = 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 : 59804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59804 -3026.9557 -3026.9557 13350.562 7162.61 -4455.6127 37344.688 -3026.9557 0 59900 -3027.2304 -3027.2304 -106.2734 -156.45014 -87.687662 -74.682396 -3027.2304 0 60000 -3027.2322 -3027.2322 -62.721267 -38.236255 -56.891211 -93.036335 -3027.2322 0 60100 -3027.2323 -3027.2323 -23.19181 -7.8095126 33.600508 -95.366425 -3027.2323 0 60200 -3027.2323 -3027.2323 -0.25423188 -8.3960639 2.7213692 4.9119991 -3027.2323 0 60300 -3027.2323 -3027.2323 -2.7975123 -0.42745512 -4.4985568 -3.4665249 -3027.2323 0 60400 -3027.2323 -3027.2323 0.53822069 0.22808886 1.8900776 -0.5035044 -3027.2323 0 60500 -3027.2323 -3027.2323 -0.00011714455 -5.9490019e-05 -8.1475799e-05 -0.00021046782 -3027.2323 0 60600 -3027.2323 -3027.2323 -1.1146232e-06 8.0642717e-08 -1.0131977e-06 -2.4113147e-06 -3027.2323 0 60644 -3027.2323 -3027.2323 1.2779398e-07 -1.090556e-07 -6.1179756e-10 4.9304934e-07 -3027.2323 0 Loop time of 3.26447 on 1 procs for 840 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 = -3026.9557016 -3027.23228551 -3027.23228551 Force two-norm initial, final = 38.0073 4.84895e-10 Force max component initial, final = 35.4041 4.67369e-10 Final line search alpha, max atom move = 1 4.67369e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1678 | 2.1678 | 2.1678 | 0.0 | 66.41 Neigh | 0.59383 | 0.59383 | 0.59383 | 0.0 | 18.19 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 3.31 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.03 Other | | 0.3935 | | | 12.05 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: 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 = 286 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 : 60644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60644 -3024.3229 -3024.3229 15168.394 4975.7401 -2894.4571 43423.899 -3024.3229 0 60700 -3024.6711 -3024.6711 -469.48875 -321.03104 -551.56753 -535.86768 -3024.6711 0 60800 -3024.6814 -3024.6814 124.44882 118.48309 193.06931 61.794056 -3024.6814 0 60900 -3024.6815 -3024.6815 -5.5728947 -2.7208208 -6.172394 -7.8254692 -3024.6815 0 61000 -3024.6815 -3024.6815 2.0050949 6.9034007 -10.049303 9.1611869 -3024.6815 0 61100 -3024.6815 -3024.6815 -2.1654264 -13.988888 0.023149768 7.4694588 -3024.6815 0 61200 -3024.6815 -3024.6815 -0.66850388 -0.48100224 -0.88848969 -0.63601971 -3024.6815 0 61300 -3024.6815 -3024.6815 -0.25586415 0.9171971 0.6036646 -2.2884542 -3024.6815 0 61400 -3024.6815 -3024.6815 0.36045865 0.023918033 0.51927679 0.53818114 -3024.6815 0 61500 -3024.6815 -3024.6815 -0.00078519947 -0.00060371597 -0.0022757472 0.00052386476 -3024.6815 0 61525 -3024.6815 -3024.6815 0.0023217931 -0.021690608 0.0083366801 0.020319308 -3024.6815 0 Loop time of 3.30591 on 1 procs for 881 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.32286425 -3024.68153737 -3024.68153737 Force two-norm initial, final = 43.5324 2.93678e-05 Force max component initial, final = 41.1884 2.05882e-05 Final line search alpha, max atom move = 1 2.05882e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.355 | 2.355 | 2.355 | 0.0 | 71.23 Neigh | 0.58647 | 0.58647 | 0.58647 | 0.0 | 17.74 Comm | 0.13972 | 0.13972 | 0.13972 | 0.0 | 4.23 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.03 Other | | 0.2235 | | | 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: 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 = 292 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 : 61525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61525 -3021.7344 -3021.7344 15692.933 3072.7227 -1686.6632 45692.74 -3021.7344 0 61600 -3022.1088 -3022.1088 -1147.3987 -1654.1429 -2671.9574 883.90422 -3022.1088 0 61700 -3022.1156 -3022.1156 -173.61501 -486.55828 50.976944 -85.263698 -3022.1156 0 61800 -3022.1158 -3022.1158 -60.254622 21.82382 -152.24456 -50.343128 -3022.1158 0 61900 -3022.1158 -3022.1158 -1.562402 1.533975 -0.27545474 -5.9457263 -3022.1158 0 62000 -3022.1158 -3022.1158 5.2072025 5.9749816 -0.19762063 9.8442466 -3022.1158 0 62100 -3022.1158 -3022.1158 0.82325643 1.1074309 0.95479829 0.40754015 -3022.1158 0 62200 -3022.1158 -3022.1158 0.76423449 0.83741932 1.2760325 0.17925165 -3022.1158 0 62300 -3022.1158 -3022.1158 -0.0018028354 0.015454217 -0.031156346 0.010293623 -3022.1158 0 62400 -3022.1158 -3022.1158 -9.9279163e-06 -7.8848366e-06 -1.0872443e-05 -1.102647e-05 -3022.1158 0 62469 -3022.1158 -3022.1158 2.3044855e-07 4.5557774e-07 1.9863447e-07 3.7133435e-08 -3022.1158 0 Loop time of 3.6867 on 1 procs for 944 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 = -3021.73444274 -3022.11581593 -3022.11581593 Force two-norm initial, final = 45.5049 7.52943e-10 Force max component initial, final = 43.3662 4.3271e-10 Final line search alpha, max atom move = 1 4.3271e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4059 | 2.4059 | 2.4059 | 0.0 | 65.26 Neigh | 0.86802 | 0.86802 | 0.86802 | 0.0 | 23.54 Comm | 0.093794 | 0.093794 | 0.093794 | 0.0 | 2.54 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.03 Other | | 0.3177 | | | 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: 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 = 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 : 62469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62469 -3019.3428 -3019.3428 14684.228 868.65778 -940.17109 44124.197 -3019.3428 0 62500 -3019.6658 -3019.6658 178.91487 742.24856 -355.89299 150.38905 -3019.6658 0 62600 -3019.6939 -3019.6939 -225.97497 -88.046958 -369.27483 -220.60312 -3019.6939 0 62700 -3019.6941 -3019.6941 162.18099 144.15613 278.95646 63.430385 -3019.6941 0 62800 -3019.6941 -3019.6941 2.5436768 0.81446607 1.11779 5.6987744 -3019.6941 0 62900 -3019.6941 -3019.6941 -0.18696663 -0.47102056 0.50402337 -0.59390271 -3019.6941 0 63000 -3019.6941 -3019.6941 -0.037456746 -0.0057385864 -0.097978286 -0.0086533665 -3019.6941 0 63100 -3019.6941 -3019.6941 -0.0023162965 0.016163723 -0.013584519 -0.0095280931 -3019.6941 0 63200 -3019.6941 -3019.6941 -1.079349e-05 -7.0272007e-05 -0.00018142426 0.0002193158 -3019.6941 0 63298 -3019.6941 -3019.6941 -4.1836568e-08 -3.1188107e-07 1.4877193e-07 3.7599441e-08 -3019.6941 0 Loop time of 2.86503 on 1 procs for 829 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 = -3019.34278988 -3019.69410858 -3019.69410858 Force two-norm initial, final = 43.8278 3.48081e-10 Force max component initial, final = 41.9045 2.96413e-10 Final line search alpha, max atom move = 1 2.96413e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1394 | 2.1394 | 2.1394 | 0.0 | 74.67 Neigh | 0.36294 | 0.36294 | 0.36294 | 0.0 | 12.67 Comm | 0.15207 | 0.15207 | 0.15207 | 0.0 | 5.31 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.03 Other | | 0.2095 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 197 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63298 -3017.2027 -3017.2027 13519.175 -91.419612 -431.6533 41080.599 -3017.2027 0 63300 -3017.2249 -3017.2249 1371.2735 5426.5167 5721.6839 -7034.38 -3017.2249 0 63400 -3017.4993 -3017.4993 47.353958 -169.69267 138.09719 173.65735 -3017.4993 0 63500 -3017.5032 -3017.5032 -33.933162 -25.004618 19.087767 -95.882634 -3017.5032 0 63600 -3017.5032 -3017.5032 28.638625 40.294179 20.862131 24.759566 -3017.5032 0 63700 -3017.5032 -3017.5032 -3.986072 -5.762739 -4.5122848 -1.6831923 -3017.5032 0 63800 -3017.5032 -3017.5032 -1.2936717 -0.31279973 -1.6137958 -1.9544196 -3017.5032 0 63869 -3017.5032 -3017.5032 0.81452623 1.8443318 0.34130192 0.25794496 -3017.5032 0 Loop time of 2.38604 on 1 procs for 571 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 = -3017.20269499 -3017.50323778 -3017.50323778 Force two-norm initial, final = 40.7492 0.00217032 Force max component initial, final = 39.0386 0.00175388 Final line search alpha, max atom move = 1 0.00175388 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3925 | 1.3925 | 1.3925 | 0.0 | 58.36 Neigh | 0.60273 | 0.60273 | 0.60273 | 0.0 | 25.26 Comm | 0.066048 | 0.066048 | 0.066048 | 0.0 | 2.77 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.87 Other | | 0.3039 | | | 12.74 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: 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 = 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 : 63869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63869 -3015.3388 -3015.3388 12044.103 -807.31225 -152.10095 37091.721 -3015.3388 0 63900 -3015.5677 -3015.5677 -1230.352 -1127.9193 -3043.6333 480.4966 -3015.5677 0 64000 -3015.5806 -3015.5806 -60.69276 -73.331497 -84.007041 -24.739742 -3015.5806 0 64100 -3015.5807 -3015.5807 11.088595 69.527739 -46.965 10.703047 -3015.5807 0 64200 -3015.5807 -3015.5807 -17.985529 -16.326461 -28.302051 -9.3280758 -3015.5807 0 64300 -3015.5807 -3015.5807 2.0196566 -0.44878285 5.867572 0.64018075 -3015.5807 0 64400 -3015.5807 -3015.5807 -0.43978041 0.061882739 -0.22416128 -1.1570627 -3015.5807 0 64500 -3015.5807 -3015.5807 -0.26923235 -0.38116509 -0.2682593 -0.15827266 -3015.5807 0 64600 -3015.5807 -3015.5807 0.0029039896 0.087340988 0.12720306 -0.20583208 -3015.5807 0 64700 -3015.5807 -3015.5807 0.019144138 0.02913788 0.018378626 0.009915909 -3015.5807 0 64800 -3015.5807 -3015.5807 0.00066639011 -0.00019781358 0.0010636468 0.0011333372 -3015.5807 0 64900 -3015.5807 -3015.5807 1.1003007e-05 0.00010830028 6.5503331e-05 -0.00014079459 -3015.5807 0 65000 -3015.5807 -3015.5807 -1.8437624e-07 1.1208186e-06 -1.3386355e-06 -3.353118e-07 -3015.5807 0 65045 -3015.5807 -3015.5807 1.7875501e-07 3.7503895e-07 -2.8486936e-08 1.8971301e-07 -3015.5807 0 Loop time of 4.11874 on 1 procs for 1176 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 = -3015.33875317 -3015.58074035 -3015.58074035 Force two-norm initial, final = 36.7515 5.01512e-10 Force max component initial, final = 35.2693 3.5684e-10 Final line search alpha, max atom move = 1 3.5684e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9215 | 2.9215 | 2.9215 | 0.0 | 70.93 Neigh | 0.57336 | 0.57336 | 0.57336 | 0.0 | 13.92 Comm | 0.20057 | 0.20057 | 0.20057 | 0.0 | 4.87 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.0012865 | 0.0012865 | 0.0012865 | 0.0 | 0.03 Other | | 0.4217 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 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 : 65045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65045 -3013.75 -3013.75 10273.916 -1271.4503 -21.217086 32114.415 -3013.75 0 65100 -3013.9276 -3013.9276 -46.096858 -221.28169 13.537178 69.453939 -3013.9276 0 65200 -3013.933 -3013.933 -67.757295 596.9297 -322.19763 -478.00395 -3013.933 0 65300 -3013.9336 -3013.9336 -9.0173682 11.146364 -33.981261 -4.2172067 -3013.9336 0 65400 -3013.9337 -3013.9337 -4.9119812 -8.3989659 -0.78686411 -5.5501134 -3013.9337 0 65500 -3013.9337 -3013.9337 -1.0071376 -1.273993 -0.93303292 -0.81438706 -3013.9337 0 65579 -3013.9337 -3013.9337 0.28143317 -0.10970553 0.071307435 0.88269761 -3013.9337 0 Loop time of 2.07994 on 1 procs for 534 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 = -3013.75000931 -3013.93365699 -3013.93365699 Force two-norm initial, final = 31.8291 0.00104077 Force max component initial, final = 30.5537 0.000839795 Final line search alpha, max atom move = 1 0.000839795 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 67.13 Neigh | 0.40497 | 0.40497 | 0.40497 | 0.0 | 19.47 Comm | 0.10186 | 0.10186 | 0.10186 | 0.0 | 4.90 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.03 Other | | 0.1762 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 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 : 65579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65579 -3012.4198 -3012.4198 8537.2304 -1549.721 57.949074 27103.463 -3012.4198 0 65600 -3012.5386 -3012.5386 980.96831 1045.0624 774.97906 1122.8635 -3012.5386 0 65700 -3012.5519 -3012.5519 14.862541 -63.658523 28.820463 79.425683 -3012.5519 0 65800 -3012.5524 -3012.5524 -8.1196382 -5.7608225 -8.6732377 -9.9248543 -3012.5524 0 65900 -3012.5524 -3012.5524 -5.5359005 -31.3109 -12.428962 27.132161 -3012.5524 0 66000 -3012.5524 -3012.5524 -16.546082 -39.688532 -5.1344545 -4.8152579 -3012.5524 0 66100 -3012.5524 -3012.5524 -0.019258198 2.3193778 0.91794259 -3.295095 -3012.5524 0 66200 -3012.5524 -3012.5524 -0.030562104 -0.033149843 -0.025787553 -0.032748914 -3012.5524 0 66251 -3012.5524 -3012.5524 -0.0084558931 -0.0032300722 -0.0094654655 -0.012672142 -3012.5524 0 Loop time of 2.57488 on 1 procs for 672 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 = -3012.41982387 -3012.55239099 -3012.55239099 Force two-norm initial, final = 26.8779 1.54267e-05 Force max component initial, final = 25.7991 1.20623e-05 Final line search alpha, max atom move = 1 1.20623e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7006 | 1.7006 | 1.7006 | 0.0 | 66.05 Neigh | 0.60223 | 0.60223 | 0.60223 | 0.0 | 23.39 Comm | 0.13564 | 0.13564 | 0.13564 | 0.0 | 5.27 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.03 Other | | 0.1355 | | | 5.26 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: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 262 Dangerous builds = 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 : 66251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66251 -3011.3338 -3011.3338 6872.4808 -1639.5987 26.526159 22230.515 -3011.3338 0 66300 -3011.4199 -3011.4199 443.37921 602.18291 232.81204 495.14268 -3011.4199 0 66400 -3011.424 -3011.424 -28.026799 -66.333433 5.0463691 -22.793333 -3011.424 0 66500 -3011.4241 -3011.4241 -22.539978 -161.21233 28.523685 65.068716 -3011.4241 0 66600 -3011.4241 -3011.4241 30.792494 0.42183125 62.394785 29.560866 -3011.4241 0 66700 -3011.4241 -3011.4241 -0.257376 -0.48122559 -0.80199767 0.51109527 -3011.4241 0 66800 -3011.4241 -3011.4241 -1.5807226 -1.1925835 -3.0538893 -0.49569494 -3011.4241 0 66858 -3011.4241 -3011.4241 -0.56084458 -0.79238647 -0.40834709 -0.48180019 -3011.4241 0 Loop time of 2.16646 on 1 procs for 607 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 = -3011.33376849 -3011.42410041 -3011.42410041 Force two-norm initial, final = 22.0614 0.0010111 Force max component initial, final = 21.1698 0.000754879 Final line search alpha, max atom move = 1 0.000754879 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 67.76 Neigh | 0.37146 | 0.37146 | 0.37146 | 0.0 | 17.15 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 4.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.2226 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 183 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66858 -3010.4788 -3010.4788 5395.3506 -1447.473 80.37517 17553.15 -3010.4788 0 66900 -3010.5323 -3010.5323 -193.96112 -141.50159 -116.6839 -323.69786 -3010.5323 0 67000 -3010.5358 -3010.5358 544.05735 387.05572 333.21047 911.90586 -3010.5358 0 67100 -3010.5358 -3010.5358 -2.1308584 -19.822677 18.737821 -5.3077199 -3010.5358 0 67200 -3010.5358 -3010.5358 -1.3070078 -1.694811 -1.1186353 -1.1075772 -3010.5358 0 67300 -3010.5358 -3010.5358 2.5634147 4.077141 1.537429 2.0756742 -3010.5358 0 67400 -3010.5358 -3010.5358 0.25888768 0.20216376 0.66223698 -0.087737691 -3010.5358 0 67500 -3010.5358 -3010.5358 -0.33473159 0.028049604 -0.41626098 -0.61598338 -3010.5358 0 67600 -3010.5358 -3010.5358 0.013732465 -0.0041231297 0.0356451 0.0096754258 -3010.5358 0 67700 -3010.5358 -3010.5358 0.0018779209 -0.0026395074 0.0057125599 0.0025607103 -3010.5358 0 67800 -3010.5358 -3010.5358 3.3667695e-06 9.1612101e-06 1.1705704e-05 -1.0766605e-05 -3010.5358 0 67900 -3010.5358 -3010.5358 3.3663196e-06 4.7481528e-07 -2.1907235e-06 1.1814867e-05 -3010.5358 0 67925 -3010.5358 -3010.5358 4.8710976e-07 -1.2367897e-06 -2.1555918e-06 4.8537108e-06 -3010.5358 0 Loop time of 3.65124 on 1 procs for 1067 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 = -3010.47875028 -3010.53584586 -3010.53584586 Force two-norm initial, final = 17.4262 5.27707e-09 Force max component initial, final = 16.7217 4.62381e-09 Final line search alpha, max atom move = 1 4.62381e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7099 | 2.7099 | 2.7099 | 0.0 | 74.22 Neigh | 0.50849 | 0.50849 | 0.50849 | 0.0 | 13.93 Comm | 0.13634 | 0.13634 | 0.13634 | 0.0 | 3.73 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.03 Other | | 0.2951 | | | 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: 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 = 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 : 67925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67925 -3009.8414 -3009.8414 4032.0814 -1057.6996 65.445942 13088.498 -3009.8414 0 68000 -3009.8733 -3009.8733 136.21447 -156.94963 -30.553831 596.14688 -3009.8733 0 68100 -3009.8736 -3009.8736 19.055642 19.187637 22.853394 15.125895 -3009.8736 0 68200 -3009.8736 -3009.8736 1.0912334 7.138113 -3.4638576 -0.40055515 -3009.8736 0 68300 -3009.8736 -3009.8736 4.6094638 0.77920469 34.57673 -21.527543 -3009.8736 0 68400 -3009.8736 -3009.8736 -0.019139265 0.065946996 0.076381686 -0.19974648 -3009.8736 0 68500 -3009.8736 -3009.8736 0.058479128 0.08376337 0.059963428 0.031710587 -3009.8736 0 68600 -3009.8736 -3009.8736 -0.0038789641 0.00031133344 -0.005199221 -0.0067490047 -3009.8736 0 68700 -3009.8736 -3009.8736 2.6968566e-07 3.4914585e-07 1.5137235e-07 3.0853879e-07 -3009.8736 0 68772 -3009.8736 -3009.8736 -1.8419433e-07 -1.0868007e-07 -2.9584517e-07 -1.4805774e-07 -3009.8736 0 Loop time of 2.90124 on 1 procs for 847 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 = -3009.84144354 -3009.8735871 -3009.8735871 Force two-norm initial, final = 12.9878 3.39074e-10 Force max component initial, final = 12.4721 2.81969e-10 Final line search alpha, max atom move = 1 2.81969e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1805 | 2.1805 | 2.1805 | 0.0 | 75.16 Neigh | 0.33823 | 0.33823 | 0.33823 | 0.0 | 11.66 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 4.07 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.03 Other | | 0.2635 | | | 9.08 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: 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 = 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 : 68772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68772 -3009.4139 -3009.4139 2585.2397 -854.41731 72.646346 8537.4899 -3009.4139 0 68800 -3009.427 -3009.427 54.810004 81.469461 70.774832 12.185717 -3009.427 0 68900 -3009.4282 -3009.4282 43.233536 108.07828 191.63944 -170.01711 -3009.4282 0 69000 -3009.4283 -3009.4283 33.884431 53.417581 17.494009 30.741702 -3009.4283 0 69100 -3009.4283 -3009.4283 -1.662371 -1.4193731 -1.9311665 -1.6365734 -3009.4283 0 69200 -3009.4283 -3009.4283 2.2135134 2.4650578 0.28430736 3.8911749 -3009.4283 0 69300 -3009.4283 -3009.4283 0.7689299 -0.0066841359 1.1105746 1.2028993 -3009.4283 0 69400 -3009.4283 -3009.4283 0.30596527 0.23045845 0.09195356 0.5954838 -3009.4283 0 69500 -3009.4283 -3009.4283 -0.018207757 0.029202484 -0.093095085 0.0092693291 -3009.4283 0 69600 -3009.4283 -3009.4283 0.0090474427 0.0017096946 -0.0071794538 0.032612087 -3009.4283 0 69700 -3009.4283 -3009.4283 -0.0089866471 -0.0061333051 -0.0089037253 -0.011922911 -3009.4283 0 69800 -3009.4283 -3009.4283 -0.0020065873 -0.00090905155 -0.0023151708 -0.0027955395 -3009.4283 0 69900 -3009.4283 -3009.4283 -1.0128947e-07 7.4728898e-07 -5.5859384e-07 -4.9256353e-07 -3009.4283 0 69971 -3009.4283 -3009.4283 -2.2181824e-08 -4.7695375e-08 5.5290102e-08 -7.4140199e-08 -3009.4283 0 Loop time of 3.88967 on 1 procs for 1199 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 = -3009.41389971 -3009.42827403 -3009.42827403 Force two-norm initial, final = 8.49886 1.27847e-10 Force max component initial, final = 8.13724 7.06647e-11 Final line search alpha, max atom move = 1 7.06647e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8671 | 2.8671 | 2.8671 | 0.0 | 73.71 Neigh | 0.37092 | 0.37092 | 0.37092 | 0.0 | 9.54 Comm | 0.24042 | 0.24042 | 0.24042 | 0.0 | 6.18 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.017458 | 0.017458 | 0.017458 | 0.0 | 0.45 Other | | 0.3935 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 164 Dangerous builds = 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 : 69971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69971 -3009.1894 -3009.1894 1380.4564 -444.06208 30.371669 4555.0595 -3009.1894 0 70000 -3009.1932 -3009.1932 -98.65931 -27.022524 -348.56104 79.605639 -3009.1932 0 70100 -3009.1935 -3009.1935 -11.862913 -25.058638 2.570807 -13.100908 -3009.1935 0 70200 -3009.1935 -3009.1935 -2.0427022 -2.3425686 -1.1393772 -2.6461609 -3009.1935 0 70300 -3009.1935 -3009.1935 -1.1411862 -0.48014764 -0.92970109 -2.0137098 -3009.1935 0 70400 -3009.1935 -3009.1935 -1.5242406 -1.0011876 -1.9851973 -1.586337 -3009.1935 0 70500 -3009.1935 -3009.1935 -0.043703517 -0.1214047 -0.02605456 0.016348705 -3009.1935 0 70600 -3009.1935 -3009.1935 -0.012138131 0.0040916521 -0.0084349694 -0.032071075 -3009.1935 0 70700 -3009.1935 -3009.1935 -2.6032951e-05 4.8016278e-05 4.4049721e-05 -0.00017016485 -3009.1935 0 70768 -3009.1935 -3009.1935 -1.1854644e-05 -1.143216e-05 -1.1306383e-05 -1.2825388e-05 -3009.1935 0 Loop time of 2.5916 on 1 procs for 797 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 = -3009.18940404 -3009.19347072 -3009.19347072 Force two-norm initial, final = 4.52797 1.99194e-08 Force max component initial, final = 4.34216 1.2226e-08 Final line search alpha, max atom move = 1 1.2226e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9757 | 1.9757 | 1.9757 | 0.0 | 76.23 Neigh | 0.26424 | 0.26424 | 0.26424 | 0.0 | 10.20 Comm | 0.13723 | 0.13723 | 0.13723 | 0.0 | 5.30 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.03 Other | | 0.2134 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70768 -3009.1645 -3009.1645 172.67387 108.69233 -157.04452 566.37381 -3009.1645 0 70800 -3009.1646 -3009.1646 -90.787115 -56.657552 -64.634528 -151.06926 -3009.1646 0 70900 -3009.1646 -3009.1646 10.777318 11.673631 5.171857 15.486467 -3009.1646 0 71000 -3009.1646 -3009.1646 -0.2172551 -0.8101156 0.44943752 -0.29108723 -3009.1646 0 71100 -3009.1646 -3009.1646 -0.12985933 -0.069523395 0.12592069 -0.44597529 -3009.1646 0 71151 -3009.1646 -3009.1646 0.14174665 0.10491321 0.19055778 0.12976896 -3009.1646 0 Loop time of 1.21673 on 1 procs for 383 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 = -3009.16449851 -3009.1645624 -3009.1645624 Force two-norm initial, final = 0.589046 0.000304543 Force max component initial, final = 0.539945 0.000181668 Final line search alpha, max atom move = 1 0.000181668 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 82.43 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 10.02 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 1.89 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.03 Other | | 0.06833 | | | 5.62 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: 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 = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71151 -3009.3373 -3009.3373 -1023.8828 290.88681 -16.035518 -3346.4997 -3009.3373 0 71200 -3009.3394 -3009.3394 -26.763808 -44.277138 -6.0685173 -29.945769 -3009.3394 0 71300 -3009.3396 -3009.3396 -15.130371 -15.973806 64.608301 -94.025609 -3009.3396 0 71400 -3009.3396 -3009.3396 -1.4704461 -2.329848 -1.2433616 -0.83812872 -3009.3396 0 71479 -3009.3396 -3009.3396 0.20930247 0.89092721 -0.098181732 -0.16483808 -3009.3396 0 Loop time of 1.23485 on 1 procs for 328 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 = -3009.33731002 -3009.33956165 -3009.33956165 Force two-norm initial, final = 3.32143 0.00108301 Force max component initial, final = 3.19037 0.000849307 Final line search alpha, max atom move = 1 0.000849307 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77104 | 0.77104 | 0.77104 | 0.0 | 62.44 Neigh | 0.25336 | 0.25336 | 0.25336 | 0.0 | 20.52 Comm | 0.093884 | 0.093884 | 0.093884 | 0.0 | 7.60 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.03 Other | | 0.1161 | | | 9.40 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: 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 = 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 : 71479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71479 -3009.712 -3009.712 -2228.2789 545.0551 -122.93726 -7106.9546 -3009.712 0 71500 -3009.7211 -3009.7211 -1687.602 -597.20311 -858.71528 -3606.8876 -3009.7211 0 71600 -3009.7225 -3009.7225 15.44035 -19.944072 9.2842632 56.980859 -3009.7225 0 71700 -3009.7225 -3009.7225 10.686827 -6.83563 16.963649 21.932461 -3009.7225 0 71800 -3009.7225 -3009.7225 13.430882 8.9855074 23.831185 7.4759536 -3009.7225 0 71900 -3009.7225 -3009.7225 -1.2365326 -2.2970248 -0.18036909 -1.2322038 -3009.7225 0 72000 -3009.7225 -3009.7225 -0.54157639 -0.45900927 0.80334329 -1.9690632 -3009.7225 0 72100 -3009.7225 -3009.7225 0.23137423 0.10634239 0.40423062 0.18354967 -3009.7225 0 72200 -3009.7225 -3009.7225 0.013678484 0.010526538 0.019696025 0.010812888 -3009.7225 0 72300 -3009.7225 -3009.7225 0.0013151561 0.0020633394 0.00050218512 0.0013799436 -3009.7225 0 72400 -3009.7225 -3009.7225 -2.7418997e-06 -4.4737434e-06 2.2429043e-07 -3.9762462e-06 -3009.7225 0 72500 -3009.7225 -3009.7225 3.1146455e-08 1.0613575e-07 -6.68558e-08 5.415942e-08 -3009.7225 0 72527 -3009.7225 -3009.7225 2.3729223e-08 2.2490076e-08 1.5900919e-08 3.2796673e-08 -3009.7225 0 Loop time of 3.49747 on 1 procs for 1048 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 = -3009.71196075 -3009.72247428 -3009.72247428 Force two-norm initial, final = 7.05466 5.8494e-11 Force max component initial, final = 6.77498 3.12645e-11 Final line search alpha, max atom move = 1 3.12645e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5703 | 2.5703 | 2.5703 | 0.0 | 73.49 Neigh | 0.44467 | 0.44467 | 0.44467 | 0.0 | 12.71 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 3.26 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.017329 | 0.017329 | 0.017329 | 0.0 | 0.50 Other | | 0.3509 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 72527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72527 -3010.2961 -3010.2961 -3350.8083 931.11785 -119.54364 -10863.999 -3010.2961 0 72600 -3010.3206 -3010.3206 18.568663 229.1172 64.919788 -238.331 -3010.3206 0 72700 -3010.321 -3010.321 -16.855568 -21.255188 -11.13252 -18.178995 -3010.321 0 72800 -3010.3211 -3010.3211 29.801353 47.897558 16.965119 24.54138 -3010.3211 0 72900 -3010.3211 -3010.3211 2.6906848 12.594509 -19.969219 15.446764 -3010.3211 0 73000 -3010.3211 -3010.3211 0.041653864 0.01396403 -0.3388733 0.44987086 -3010.3211 0 73100 -3010.3211 -3010.3211 0.00054616519 -0.01040488 0.003454387 0.0085889886 -3010.3211 0 73200 -3010.3211 -3010.3211 -3.2204001e-05 -4.2891756e-05 -4.6487447e-05 -7.2327986e-06 -3010.3211 0 73300 -3010.3211 -3010.3211 4.3766897e-07 5.1266114e-07 5.8889898e-07 2.1144679e-07 -3010.3211 0 73374 -3010.3211 -3010.3211 4.2079187e-08 1.0382143e-07 -1.0781124e-07 1.3022737e-07 -3010.3211 0 Loop time of 2.9153 on 1 procs for 847 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 = -3010.29613838 -3010.32105719 -3010.32105719 Force two-norm initial, final = 10.7885 1.99749e-10 Force max component initial, final = 10.3552 1.24127e-10 Final line search alpha, max atom move = 1 1.24127e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.116 | 2.116 | 2.116 | 0.0 | 72.58 Neigh | 0.45553 | 0.45553 | 0.45553 | 0.0 | 15.63 Comm | 0.15795 | 0.15795 | 0.15795 | 0.0 | 5.42 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0072954 | 0.0072954 | 0.0072954 | 0.0 | 0.25 Other | | 0.1783 | | | 6.12 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 193 Dangerous builds = 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 : 73374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73374 -3011.0969 -3011.0969 -4547.9002 1100.541 -85.54915 -14658.692 -3011.0969 0 73400 -3011.1377 -3011.1377 -1126.6248 -745.54478 -894.92471 -1739.4051 -3011.1377 0 73500 -3011.1426 -3011.1426 -17.399372 110.2946 -404.60122 242.1085 -3011.1426 0 73600 -3011.1427 -3011.1427 8.2669684 -0.87594956 16.719435 8.9574201 -3011.1427 0 73700 -3011.1427 -3011.1427 12.470004 -8.0565246 15.52814 29.938395 -3011.1427 0 73800 -3011.1427 -3011.1427 5.3634635 1.3288112 22.52745 -7.7658709 -3011.1427 0 73869 -3011.1427 -3011.1427 -0.094914539 -0.034526031 -0.25238012 0.0021625372 -3011.1427 0 Loop time of 1.91701 on 1 procs for 495 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 = -3011.09686994 -3011.14271391 -3011.14271391 Force two-norm initial, final = 14.5397 0.000313443 Force max component initial, final = 13.9693 0.000240452 Final line search alpha, max atom move = 1 0.000240452 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 63.66 Neigh | 0.46662 | 0.46662 | 0.46662 | 0.0 | 24.34 Comm | 0.094642 | 0.094642 | 0.094642 | 0.0 | 4.94 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.020576 | 0.020576 | 0.020576 | 0.0 | 1.07 Other | | 0.1147 | | | 5.98 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: 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 = 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 : 73869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73869 -3012.1257 -3012.1257 -5651.2396 1328.4607 8.8324951 -18291.012 -3012.1257 0 73900 -3012.193 -3012.193 2224.5414 2836.2566 -94.314565 3931.682 -3012.193 0 74000 -3012.1987 -3012.1987 287.37992 262.55756 430.61777 168.96442 -3012.1987 0 74100 -3012.1987 -3012.1987 21.001102 66.034335 111.01801 -114.04903 -3012.1987 0 74200 -3012.1987 -3012.1987 12.296847 20.299503 7.2356448 9.3553951 -3012.1987 0 74300 -3012.1987 -3012.1987 2.6750756 4.5762975 0.053026773 3.3959026 -3012.1987 0 74400 -3012.1987 -3012.1987 0.26282803 0.092581656 0.45436313 0.24153929 -3012.1987 0 74500 -3012.1987 -3012.1987 0.0030164313 0.021625183 -0.06501161 0.052435721 -3012.1987 0 74600 -3012.1987 -3012.1987 -0.00024346256 0.0025349292 0.0018263123 -0.0050916292 -3012.1987 0 74613 -3012.1987 -3012.1987 0.00021117762 -0.0029127242 0.0048133029 -0.0012670459 -3012.1987 0 Loop time of 2.69641 on 1 procs for 744 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 = -3012.12568083 -3012.19874941 -3012.19874941 Force two-norm initial, final = 18.1449 5.54048e-06 Force max component initial, final = 17.4261 4.58429e-06 Final line search alpha, max atom move = 1 4.58429e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7812 | 1.7812 | 1.7812 | 0.0 | 66.06 Neigh | 0.518 | 0.518 | 0.518 | 0.0 | 19.21 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 5.67 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.03 Other | | 0.2434 | | | 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: 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 = 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 : 74613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74613 -3013.3969 -3013.3969 -6896.4276 1331.9726 -101.34005 -21919.915 -3013.3969 0 74700 -3013.5038 -3013.5038 -1215.0028 -1788.2749 -639.47964 -1217.254 -3013.5038 0 74800 -3013.5042 -3013.5042 -11.414227 -46.243036 16.382363 -4.3820058 -3013.5042 0 74900 -3013.5043 -3013.5043 -55.631512 -67.06166 -57.289476 -42.5434 -3013.5043 0 75000 -3013.5043 -3013.5043 0.87158999 -1.9060032 2.1142315 2.4065417 -3013.5043 0 75100 -3013.5043 -3013.5043 -0.01356725 0.10761864 0.057543073 -0.20586347 -3013.5043 0 75148 -3013.5043 -3013.5043 -0.0065055847 0.013206719 -0.018513626 -0.014209847 -3013.5043 0 Loop time of 2.02417 on 1 procs for 535 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 = -3013.39690458 -3013.50427205 -3013.50427205 Force two-norm initial, final = 21.7346 3.13781e-05 Force max component initial, final = 20.8763 1.76257e-05 Final line search alpha, max atom move = 1 1.76257e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 69.73 Neigh | 0.35376 | 0.35376 | 0.35376 | 0.0 | 17.48 Comm | 0.086781 | 0.086781 | 0.086781 | 0.0 | 4.29 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.03 Other | | 0.1714 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 195 Dangerous builds = 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 : 75148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75148 -3014.9246 -3014.9246 -8070.507 1217.31 13.211363 -25442.042 -3014.9246 0 75200 -3015.0662 -3015.0662 -13.98113 111.23084 108.39523 -261.56946 -3015.0662 0 75300 -3015.0725 -3015.0725 -185.4975 -244.16324 -262.58358 -49.74568 -3015.0725 0 75400 -3015.0725 -3015.0725 1.6776659 4.2377068 4.3075668 -3.512276 -3015.0725 0 75500 -3015.0725 -3015.0725 -1.8818394 -2.071132 0.11752338 -3.6919095 -3015.0725 0 75600 -3015.0725 -3015.0725 3.8871776 2.7762576 4.2867236 4.5985517 -3015.0725 0 75700 -3015.0725 -3015.0725 -1.4024859 -1.7595273 -0.96370172 -1.4842286 -3015.0725 0 75800 -3015.0725 -3015.0725 -0.0868297 -0.066625094 -0.12804306 -0.065820949 -3015.0725 0 75900 -3015.0725 -3015.0725 0.023894733 -0.066694634 0.10708003 0.031298805 -3015.0725 0 76000 -3015.0725 -3015.0725 0.00059726503 0.00082841656 0.00049089055 0.00047248798 -3015.0725 0 76054 -3015.0725 -3015.0725 9.0001185e-06 9.4083815e-06 2.4253375e-06 1.5166636e-05 -3015.0725 0 Loop time of 3.21592 on 1 procs for 906 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 = -3014.92464555 -3015.0725428 -3015.0725428 Force two-norm initial, final = 25.2187 2.08711e-08 Force max component initial, final = 24.2207 1.44386e-08 Final line search alpha, max atom move = 1 1.44386e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4198 | 2.4198 | 2.4198 | 0.0 | 75.24 Neigh | 0.51888 | 0.51888 | 0.51888 | 0.0 | 16.13 Comm | 0.12173 | 0.12173 | 0.12173 | 0.0 | 3.79 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.03 Other | | 0.1543 | | | 4.80 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: 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 = 233 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76054 -3016.7181 -3016.7181 -9301.545 841.54521 66.657635 -28812.838 -3016.7181 0 76100 -3016.9041 -3016.9041 937.75047 1073.757 1045.1573 694.33715 -3016.9041 0 76200 -3016.9122 -3016.9122 -339.33894 446.7848 -373.1359 -1091.6657 -3016.9122 0 76300 -3016.9125 -3016.9125 -38.688586 -28.381318 -44.361323 -43.323118 -3016.9125 0 76400 -3016.9126 -3016.9126 2.5285017 3.4405874 2.4011564 1.7437612 -3016.9126 0 76500 -3016.9126 -3016.9126 -0.67912466 -2.8667879 -0.016204467 0.8456184 -3016.9126 0 76600 -3016.9126 -3016.9126 -0.17041814 -0.062581081 0.024970576 -0.47364391 -3016.9126 0 76700 -3016.9126 -3016.9126 -0.028556059 -0.044801344 -0.077774956 0.036908123 -3016.9126 0 76800 -3016.9126 -3016.9126 -0.015280281 -0.03481502 -0.08483809 0.073812267 -3016.9126 0 76900 -3016.9126 -3016.9126 -9.2045662e-05 -0.00054067809 -3.6150313e-05 0.00030069142 -3016.9126 0 77000 -3016.9126 -3016.9126 -3.4464169e-06 2.6813606e-06 -7.628518e-07 -1.2257759e-05 -3016.9126 0 77045 -3016.9126 -3016.9126 1.2994551e-05 6.4759515e-06 1.6852391e-05 1.5655309e-05 -3016.9126 0 Loop time of 3.28545 on 1 procs for 991 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 = -3016.7180506 -3016.91255962 -3016.91255962 Force two-norm initial, final = 28.5514 2.27534e-08 Force max component initial, final = 27.4166 1.6028e-08 Final line search alpha, max atom move = 1 1.6028e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.422 | 2.422 | 2.422 | 0.0 | 73.72 Neigh | 0.40746 | 0.40746 | 0.40746 | 0.0 | 12.40 Comm | 0.17307 | 0.17307 | 0.17307 | 0.0 | 5.27 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.04 Other | | 0.2815 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 206 Dangerous builds = 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 : 77045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77045 -3018.7808 -3018.7808 -10421.828 304.58987 249.33668 -31819.411 -3018.7808 0 77100 -3019.0167 -3019.0167 -1328.2322 -2728.5992 -396.16967 -859.92774 -3019.0167 0 77200 -3019.0234 -3019.0234 -30.209825 -34.852238 -34.348411 -21.428826 -3019.0234 0 77300 -3019.0235 -3019.0235 -37.150352 26.869426 -116.75243 -21.568047 -3019.0235 0 77400 -3019.0235 -3019.0235 -3.8279306 -13.844131 15.61979 -13.25945 -3019.0235 0 77500 -3019.0235 -3019.0235 -0.66693626 -1.8761591 -0.29285936 0.16820969 -3019.0235 0 77600 -3019.0235 -3019.0235 -2.0158883 -6.8839054 1.2810494 -0.44480885 -3019.0235 0 77700 -3019.0235 -3019.0235 -0.033790634 -0.0078933403 0.0069732052 -0.10045177 -3019.0235 0 77800 -3019.0235 -3019.0235 -0.015500881 -0.054072661 0.006421039 0.0011489793 -3019.0235 0 77827 -3019.0235 -3019.0235 0.024987663 0.0062163543 0.032247006 0.036499628 -3019.0235 0 Loop time of 2.68968 on 1 procs for 782 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 = -3018.78079009 -3019.02347375 -3019.02347375 Force two-norm initial, final = 31.5368 4.67529e-05 Force max component initial, final = 30.261 3.4713e-05 Final line search alpha, max atom move = 1 3.4713e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9333 | 1.9333 | 1.9333 | 0.0 | 71.88 Neigh | 0.43624 | 0.43624 | 0.43624 | 0.0 | 16.22 Comm | 0.11608 | 0.11608 | 0.11608 | 0.0 | 4.32 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.03 Other | | 0.203 | | | 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 212 Dangerous builds = 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 : 77827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77827 -3021.0918 -3021.0918 -11429.188 -604.46853 515.93673 -34199.033 -3021.0918 0 77900 -3021.3731 -3021.3731 -2020.1939 -3083.934 -1190.2019 -1786.4458 -3021.3731 0 78000 -3021.3786 -3021.3786 -26.485766 31.056312 -234.81461 124.301 -3021.3786 0 78100 -3021.3787 -3021.3787 -8.2123621 -0.53096417 0.059574691 -24.165697 -3021.3787 0 78200 -3021.3787 -3021.3787 -2.6366181 -5.4613213 0.11148583 -2.5600188 -3021.3787 0 78300 -3021.3787 -3021.3787 -0.46804812 -0.70734443 -0.48911581 -0.20768413 -3021.3787 0 78400 -3021.3787 -3021.3787 0.77387243 0.78176978 0.90920453 0.63064297 -3021.3787 0 78500 -3021.3787 -3021.3787 -0.36393946 -0.048055926 -0.68192867 -0.36183378 -3021.3787 0 78600 -3021.3787 -3021.3787 -0.013335593 0.00085309008 0.039221084 -0.080080953 -3021.3787 0 78700 -3021.3787 -3021.3787 -0.00025692644 0.00085024001 -7.7316358e-05 -0.001543703 -3021.3787 0 78800 -3021.3787 -3021.3787 -0.00010194376 0.00024608902 0.00015213569 -0.00070405599 -3021.3787 0 78900 -3021.3787 -3021.3787 -8.0866605e-07 -2.0508578e-06 8.86862e-07 -1.2620024e-06 -3021.3787 0 78926 -3021.3787 -3021.3787 4.8188561e-07 5.783902e-07 4.3451693e-07 4.3274971e-07 -3021.3787 0 Loop time of 3.76442 on 1 procs for 1099 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 = -3021.09175765 -3021.37874085 -3021.37874085 Force two-norm initial, final = 33.9216 1.03534e-09 Force max component initial, final = 32.5049 5.49332e-10 Final line search alpha, max atom move = 1 5.49332e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8093 | 2.8093 | 2.8093 | 0.0 | 74.63 Neigh | 0.54405 | 0.54405 | 0.54405 | 0.0 | 14.45 Comm | 0.1632 | 0.1632 | 0.1632 | 0.0 | 4.34 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.03 Other | | 0.2464 | | | 6.54 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: 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 = 278 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 : 78926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78926 -3023.5924 -3023.5924 -12007.475 -1709.378 1085.0611 -35398.107 -3023.5924 0 79000 -3023.9008 -3023.9008 1753.0747 1979.6674 1406.2387 1873.318 -3023.9008 0 79100 -3023.9065 -3023.9065 403.46532 488.81978 289.61202 431.96417 -3023.9065 0 79200 -3023.9077 -3023.9077 -36.923406 -8.4466194 -125.22061 22.897008 -3023.9077 0 79300 -3023.9077 -3023.9077 -22.72227 -64.717107 35.724606 -39.17431 -3023.9077 0 79400 -3023.9077 -3023.9077 1.9941352 3.2693186 3.0562673 -0.34318013 -3023.9077 0 79500 -3023.9077 -3023.9077 8.2763042 7.9328421 13.038756 3.857315 -3023.9077 0 79600 -3023.9077 -3023.9077 0.26121817 -0.82186486 0.04393007 1.5615893 -3023.9077 0 79700 -3023.9077 -3023.9077 0.023855793 -0.028014281 0.26846403 -0.16888237 -3023.9077 0 79800 -3023.9077 -3023.9077 -0.00019753212 0.00044233544 0.00024280477 -0.0012777366 -3023.9077 0 79900 -3023.9077 -3023.9077 -1.046979e-05 -0.00018598308 0.00021216286 -5.7589149e-05 -3023.9077 0 80000 -3023.9077 -3023.9077 -8.5174623e-09 3.2702966e-08 1.0819056e-07 -1.6644591e-07 -3023.9077 0 80041 -3023.9077 -3023.9077 1.1977522e-07 2.0315614e-07 4.5818933e-09 1.5158762e-07 -3023.9077 0 Loop time of 3.94175 on 1 procs for 1115 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 = -3023.5924277 -3023.90768376 -3023.90768376 Force two-norm initial, final = 35.1847 2.76528e-10 Force max component initial, final = 33.6234 1.92824e-10 Final line search alpha, max atom move = 1 1.92824e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.82 | 2.82 | 2.82 | 0.0 | 71.54 Neigh | 0.74403 | 0.74403 | 0.74403 | 0.0 | 18.88 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 2.81 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.03 Other | | 0.2655 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 322 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80041 -3026.1611 -3026.1611 -12136.667 -3261.05 1808.4163 -34957.368 -3026.1611 0 80100 -3026.4666 -3026.4666 2290.6629 -1493.7466 3423.7479 4941.9873 -3026.4666 0 80200 -3026.4732 -3026.4732 -146.29259 32.165421 -590.82493 119.78173 -3026.4732 0 80300 -3026.4736 -3026.4736 6.0548246 -46.28318 84.79415 -20.346497 -3026.4736 0 80400 -3026.4736 -3026.4736 -25.249662 -9.8345379 -0.62377547 -65.290672 -3026.4736 0 80500 -3026.4737 -3026.4737 -0.96816498 -0.81612349 -0.86743013 -1.2209413 -3026.4737 0 80600 -3026.4737 -3026.4737 -0.5466142 0.36667252 0.17010347 -2.1766186 -3026.4737 0 80700 -3026.4737 -3026.4737 0.087500934 0.2424266 0.26747282 -0.24739661 -3026.4737 0 80800 -3026.4737 -3026.4737 0.0016846241 -0.0033847218 0.0042665913 0.0041720027 -3026.4737 0 80900 -3026.4737 -3026.4737 7.759022e-07 -1.0359903e-06 -1.8750709e-07 3.551204e-06 -3026.4737 0 80942 -3026.4737 -3026.4737 8.3006186e-08 1.5102118e-08 1.0705571e-07 1.2686073e-07 -3026.4737 0 Loop time of 3.259 on 1 procs for 901 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 = -3026.16110139 -3026.47365799 -3026.47365799 Force two-norm initial, final = 34.8981 1.79368e-10 Force max component initial, final = 33.1835 1.20436e-10 Final line search alpha, max atom move = 1 1.20436e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3732 | 2.3732 | 2.3732 | 0.0 | 72.82 Neigh | 0.61013 | 0.61013 | 0.61013 | 0.0 | 18.72 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 3.11 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.03 Other | | 0.1733 | | | 5.32 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: 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 = 296 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 : 80942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80942 -3028.5909 -3028.5909 -11193.868 -5049.3019 3146.689 -31678.992 -3028.5909 0 81000 -3028.8451 -3028.8451 -296.39462 -516.48965 -398.94677 26.252564 -3028.8451 0 81100 -3028.8526 -3028.8526 191.33746 171.20962 216.92952 185.87322 -3028.8526 0 81200 -3028.8528 -3028.8528 -61.93008 -19.760299 -141.46411 -24.565832 -3028.8528 0 81300 -3028.8528 -3028.8528 4.0138707 6.7788508 1.4284753 3.834286 -3028.8528 0 81400 -3028.8528 -3028.8528 -0.089670873 1.8675564 -1.5629855 -0.57358355 -3028.8528 0 81500 -3028.8528 -3028.8528 -1.8020392 -2.9001795 -2.0608437 -0.44509432 -3028.8528 0 81600 -3028.8528 -3028.8528 0.94628971 1.5639388 0.61293169 0.66199862 -3028.8528 0 81700 -3028.8528 -3028.8528 0.44457071 0.53423095 0.23288708 0.56659409 -3028.8528 0 81800 -3028.8528 -3028.8528 0.012753656 -0.25236301 0.33476146 -0.044137477 -3028.8528 0 81900 -3028.8528 -3028.8528 -0.19685882 -0.067802444 -0.35522749 -0.16754653 -3028.8528 0 82000 -3028.8528 -3028.8528 0.019615161 -0.29618562 0.28972916 0.065301944 -3028.8528 0 82006 -3028.8528 -3028.8528 -0.004460188 0.0097088802 -0.021824271 -0.0012651731 -3028.8528 0 Loop time of 3.66191 on 1 procs for 1064 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 = -3028.59090886 -3028.85280419 -3028.85280419 Force two-norm initial, final = 32.0031 6.33774e-05 Force max component initial, final = 30.053 2.06916e-05 Final line search alpha, max atom move = 1 2.06916e-05 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6737 | 2.6737 | 2.6737 | 0.0 | 73.01 Neigh | 0.54129 | 0.54129 | 0.54129 | 0.0 | 14.78 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 3.49 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0028956 | 0.0028956 | 0.0028956 | 0.0 | 0.08 Other | | 0.316 | | | 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: 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 = 268 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82006 -3030.5922 -3030.5922 -9230.5382 -6964.049 4754.8312 -25482.397 -3030.5922 0 82100 -3030.758 -3030.758 -693.85089 -238.33568 -516.22918 -1326.9878 -3030.758 0 82200 -3030.759 -3030.759 64.597315 39.569428 82.768015 71.454501 -3030.759 0 82300 -3030.759 -3030.759 -10.442641 -14.632156 -6.1141388 -10.581628 -3030.759 0 82400 -3030.759 -3030.759 -5.0476517 -12.521989 0.06610287 -2.687069 -3030.759 0 82500 -3030.759 -3030.759 1.0452474 1.0383614 0.59865427 1.4987265 -3030.759 0 82600 -3030.759 -3030.759 -0.011009275 -0.56365922 0.0090532686 0.52157812 -3030.759 0 82700 -3030.759 -3030.759 -0.32827282 -0.36391202 -0.16970795 -0.45119848 -3030.759 0 82706 -3030.759 -3030.759 -0.017811291 0.16774597 -0.046174606 -0.17500524 -3030.759 0 Loop time of 2.62286 on 1 procs for 700 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 = -3030.5922217 -3030.75899604 -3030.75899604 Force two-norm initial, final = 26.5741 0.000299269 Force max component initial, final = 24.1614 0.000165952 Final line search alpha, max atom move = 1 0.000165952 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7679 | 1.7679 | 1.7679 | 0.0 | 67.40 Neigh | 0.48913 | 0.48913 | 0.48913 | 0.0 | 18.65 Comm | 0.078602 | 0.078602 | 0.078602 | 0.0 | 3.00 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.03 Other | | 0.2862 | | | 10.91 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: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 256 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82706 -3031.8695 -3031.8695 -5968.6203 -8744.7832 6668.6372 -15829.715 -3031.8695 0 82800 -3031.933 -3031.933 232.13498 434.69314 35.032941 226.67886 -3031.933 0 82900 -3031.9337 -3031.9337 28.783653 57.193643 30.67309 -1.5157749 -3031.9337 0 83000 -3031.9337 -3031.9337 -9.1049446 -31.578982 36.418405 -32.154257 -3031.9337 0 83100 -3031.9337 -3031.9337 -1.674084 -2.1433832 -1.1149691 -1.7638998 -3031.9337 0 83200 -3031.9337 -3031.9337 0.052924926 0.071759246 -0.057099957 0.14411549 -3031.9337 0 83300 -3031.9337 -3031.9337 0.00017605556 -0.0055069366 0.017409411 -0.011374308 -3031.9337 0 83400 -3031.9337 -3031.9337 -0.0013285412 -0.00047473619 -0.0042995147 0.0007886274 -3031.9337 0 83500 -3031.9337 -3031.9337 5.3286118e-08 -7.6361279e-07 7.036389e-07 2.1983224e-07 -3031.9337 0 83600 -3031.9337 -3031.9337 1.7523861e-08 2.3478269e-08 -1.50895e-09 3.0602263e-08 -3031.9337 0 83616 -3031.9337 -3031.9337 -4.3527275e-09 8.600272e-08 -5.9849716e-08 -3.9211187e-08 -3031.9337 0 Loop time of 3.30305 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 = -3031.86952771 -3031.93369049 -3031.93369049 Force two-norm initial, final = 18.8913 1.10049e-10 Force max component initial, final = 15.0029 8.15042e-11 Final line search alpha, max atom move = 1 8.15042e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3877 | 2.3877 | 2.3877 | 0.0 | 72.29 Neigh | 0.57222 | 0.57222 | 0.57222 | 0.0 | 17.32 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 3.11 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.239 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 278 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83616 -3032.2668 -3032.2668 -1724.7603 -8970.7333 8400.0704 -4603.6181 -3032.2668 0 83700 -3032.2741 -3032.2741 36.072729 -80.606469 113.4718 75.352854 -3032.2741 0 83800 -3032.2741 -3032.2741 -7.5353042 -3.1884361 -12.078155 -7.3393216 -3032.2741 0 83900 -3032.2741 -3032.2741 -9.5880324 -12.803527 -3.4315077 -12.529063 -3032.2741 0 84000 -3032.2741 -3032.2741 5.3352997 9.326579 5.0513183 1.6280017 -3032.2741 0 84100 -3032.2741 -3032.2741 0.017102888 0.07507223 -0.092060488 0.068296922 -3032.2741 0 84101 -3032.2741 -3032.2741 0.025603119 -0.02902946 0.033827655 0.072011161 -3032.2741 0 Loop time of 1.7349 on 1 procs for 485 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 = -3032.26676335 -3032.27413405 -3032.27413405 Force two-norm initial, final = 12.5162 8.2904e-05 Force max component initial, final = 8.50008 6.82347e-05 Final line search alpha, max atom move = 1 6.82347e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 70.45 Neigh | 0.25239 | 0.25239 | 0.25239 | 0.0 | 14.55 Comm | 0.13004 | 0.13004 | 0.13004 | 0.0 | 7.50 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.03 Other | | 0.1297 | | | 7.47 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 = 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 : 84101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84101 -3031.9039 -3031.9039 1914.5022 361.56227 276.78301 5105.1615 -3031.9039 0 84200 -3031.9101 -3031.9101 86.499167 57.353704 198.23014 3.9136608 -3031.9101 0 84300 -3031.9101 -3031.9101 -9.4321347 35.561336 -18.306337 -45.551402 -3031.9101 0 84400 -3031.9101 -3031.9101 -8.6196843 -23.764461 1.6638904 -3.7584824 -3031.9101 0 84500 -3031.9101 -3031.9101 -0.027379107 -0.054904905 -0.047412604 0.020180189 -3031.9101 0 84600 -3031.9101 -3031.9101 -0.010735965 -0.03402486 -0.030585978 0.032402943 -3031.9101 0 84700 -3031.9101 -3031.9101 -0.022833527 -0.015756573 -0.049122855 -0.0036211524 -3031.9101 0 84800 -3031.9101 -3031.9101 -0.0028005252 -0.0010755967 -0.003920303 -0.0034056759 -3031.9101 0 84900 -3031.9101 -3031.9101 -4.5082313e-08 1.121299e-07 -3.5562173e-07 1.0824489e-07 -3031.9101 0 84998 -3031.9101 -3031.9101 -8.7967537e-09 6.095801e-08 -1.0160115e-07 1.4252878e-08 -3031.9101 0 Loop time of 3.11729 on 1 procs for 897 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 = -3031.90392941 -3031.91009999 -3031.91009999 Force two-norm initial, final = 5.1074 2.24607e-10 Force max component initial, final = 4.83699 9.62724e-11 Final line search alpha, max atom move = 1 9.62724e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4082 | 2.4082 | 2.4082 | 0.0 | 77.25 Neigh | 0.33298 | 0.33298 | 0.33298 | 0.0 | 10.68 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 3.51 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.03 Other | | 0.2653 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 148 Dangerous builds = 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 : 84998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84998 -3031.4383 -3031.4383 2428.7371 -8370.775 9073.7844 6583.2018 -3031.4383 0 85000 -3031.441 -3031.441 -66.293359 1151.3617 -365.99291 -984.24883 -3031.441 0 85100 -3031.4504 -3031.4504 -0.6800702 96.905259 120.57466 -219.52013 -3031.4504 0 85200 -3031.4504 -3031.4504 2.4949128 -0.6219633 3.3851667 4.7215349 -3031.4504 0 85300 -3031.4504 -3031.4504 -2.6658203 -5.3834414 3.1571863 -5.7712059 -3031.4504 0 85400 -3031.4504 -3031.4504 0.9368345 -0.41848453 -0.33508835 3.5640764 -3031.4504 0 85500 -3031.4504 -3031.4504 -0.0061054697 -0.01641265 0.017882401 -0.01978616 -3031.4504 0 85584 -3031.4504 -3031.4504 -0.00048049343 -0.00019460425 -0.0024560472 0.0012091712 -3031.4504 0 Loop time of 2.057 on 1 procs for 586 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 = -3031.43828096 -3031.45041522 -3031.45041522 Force two-norm initial, final = 13.4121 4.55903e-06 Force max component initial, final = 8.59776 2.32686e-06 Final line search alpha, max atom move = 1 2.32686e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5966 | 1.5966 | 1.5966 | 0.0 | 77.62 Neigh | 0.21076 | 0.21076 | 0.21076 | 0.0 | 10.25 Comm | 0.080051 | 0.080051 | 0.080051 | 0.0 | 3.89 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.1687 | | | 8.20 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: 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 = 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 : 85584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85584 -3030.5234 -3030.5234 5103.5696 -7163.6488 9292.7611 13181.597 -3030.5234 0 85600 -3030.5559 -3030.5559 1017.6524 -1807.7331 3939.5328 921.15751 -3030.5559 0 85700 -3030.563 -3030.563 132.48612 -18.464014 400.25457 15.667819 -3030.563 0 85800 -3030.5631 -3030.5631 1.0761724 43.285066 -5.5223974 -34.534151 -3030.5631 0 85900 -3030.5631 -3030.5631 -10.089811 -19.48115 4.1563845 -14.944669 -3030.5631 0 86000 -3030.5631 -3030.5631 25.264003 22.361224 20.669354 32.76143 -3030.5631 0 86100 -3030.5631 -3030.5631 -1.8611408 -1.8747537 -4.1906046 0.48193587 -3030.5631 0 86200 -3030.5631 -3030.5631 -0.47676435 -0.62681449 -0.23960451 -0.56387405 -3030.5631 0 86300 -3030.5631 -3030.5631 3.6278014e-06 3.7489506e-07 -1.3601017e-05 2.4109526e-05 -3030.5631 0 86340 -3030.5631 -3030.5631 7.9676199e-07 8.4836279e-06 -1.1134168e-05 5.0408262e-06 -3030.5631 0 Loop time of 2.7788 on 1 procs for 756 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 = -3030.523441 -3030.563118 -3030.563118 Force two-norm initial, final = 17.1927 1.16911e-07 Force max component initial, final = 12.4912 2.41584e-08 Final line search alpha, max atom move = 1 2.41584e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8485 | 1.8485 | 1.8485 | 0.0 | 66.52 Neigh | 0.63552 | 0.63552 | 0.63552 | 0.0 | 22.87 Comm | 0.11634 | 0.11634 | 0.11634 | 0.0 | 4.19 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Other | | 0.1775 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 267 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 : 86340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86340 -3029.4538 -3029.4538 6115.0932 -6024.8588 8329.7208 16040.418 -3029.4538 0 86400 -3029.5068 -3029.5068 583.95435 2038.369 302.60811 -589.11411 -3029.5068 0 86500 -3029.5093 -3029.5093 -4.9744249 -12.966019 -5.3931773 3.4359216 -3029.5093 0 86600 -3029.5093 -3029.5093 -4.2412633 1.2075522 -8.958567 -4.9727749 -3029.5093 0 86700 -3029.5093 -3029.5093 -3.6786215 -3.4994593 -0.83231318 -6.704092 -3029.5093 0 86800 -3029.5093 -3029.5093 -6.1221523 -13.46802 4.4985699 -9.3970072 -3029.5093 0 86900 -3029.5093 -3029.5093 -0.53633849 -0.082663551 -0.66687951 -0.85947242 -3029.5093 0 87000 -3029.5093 -3029.5093 -0.33554972 -0.32733106 -0.088059285 -0.59125881 -3029.5093 0 87100 -3029.5093 -3029.5093 0.079874993 0.40872628 -0.23531124 0.066209939 -3029.5093 0 87200 -3029.5093 -3029.5093 -0.0021086775 -0.0024309502 -0.0011289723 -0.0027661099 -3029.5093 0 87300 -3029.5093 -3029.5093 -5.1277951e-07 -8.838436e-07 5.546903e-07 -1.2091852e-06 -3029.5093 0 87365 -3029.5093 -3029.5093 5.1573766e-07 3.702817e-07 5.4418423e-07 6.3274705e-07 -3029.5093 0 Loop time of 3.5443 on 1 procs for 1025 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 = -3029.45380894 -3029.50928343 -3029.50928343 Force two-norm initial, final = 18.682 8.85579e-10 Force max component initial, final = 15.2033 5.99691e-10 Final line search alpha, max atom move = 1 5.99691e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6653 | 2.6653 | 2.6653 | 0.0 | 75.20 Neigh | 0.51192 | 0.51192 | 0.51192 | 0.0 | 14.44 Comm | 0.11781 | 0.11781 | 0.11781 | 0.0 | 3.32 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.03 Other | | 0.2479 | | | 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 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 : 87365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87365 -3028.4248 -3028.4248 5990.781 -4850.4544 7057.1795 15765.618 -3028.4248 0 87400 -3028.4735 -3028.4735 870.2429 -1368.8646 1532.1356 2447.4577 -3028.4735 0 87500 -3028.4777 -3028.4777 -24.770959 -30.045983 -44.128536 -0.1383572 -3028.4777 0 87600 -3028.4778 -3028.4778 23.791116 31.757962 9.901083 29.714302 -3028.4778 0 87700 -3028.4778 -3028.4778 1.7911063 2.787643 0.83365648 1.7520193 -3028.4778 0 87800 -3028.4778 -3028.4778 1.5688183 0.10841945 2.7554512 1.8425842 -3028.4778 0 87900 -3028.4778 -3028.4778 0.058691097 -0.2538689 0.22920843 0.20073375 -3028.4778 0 88000 -3028.4778 -3028.4778 -0.00088488467 -0.00041554604 0.0016836121 -0.0039227201 -3028.4778 0 88061 -3028.4778 -3028.4778 1.167056e-05 1.2947934e-05 -3.3149547e-05 5.5213294e-05 -3028.4778 0 Loop time of 2.56855 on 1 procs for 696 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 = -3028.42477141 -3028.47778838 -3028.47778838 Force two-norm initial, final = 17.6453 1.14473e-07 Force max component initial, final = 14.9463 5.23416e-08 Final line search alpha, max atom move = 1 5.23416e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.73 | 1.73 | 1.73 | 0.0 | 67.35 Neigh | 0.51071 | 0.51071 | 0.51071 | 0.0 | 19.88 Comm | 0.099085 | 0.099085 | 0.099085 | 0.0 | 3.86 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.03 Other | | 0.2278 | | | 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: 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 = 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 : 88061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88061 -3027.5492 -3027.5492 4977.6114 -3804.5232 5429.148 13308.21 -3027.5492 0 88100 -3027.5859 -3027.5859 -146.81106 -135.95242 -150.84009 -153.64066 -3027.5859 0 88200 -3027.5881 -3027.5881 -25.510013 26.433243 -73.072643 -29.890639 -3027.5881 0 88300 -3027.5881 -3027.5881 2.9464192 3.2987448 11.838813 -6.2983005 -3027.5881 0 88400 -3027.5881 -3027.5881 -5.811951 -7.0564987 -0.44754255 -9.9318118 -3027.5881 0 88500 -3027.5881 -3027.5881 -2.1193778 -7.9093218 -1.8637431 3.4149315 -3027.5881 0 88600 -3027.5881 -3027.5881 -0.40843365 -0.23365748 -0.55638941 -0.43525406 -3027.5881 0 88700 -3027.5881 -3027.5881 -0.0195424 -0.042686557 -0.014351056 -0.0015895888 -3027.5881 0 88800 -3027.5881 -3027.5881 -0.00049416054 -0.00047688665 -0.00045929137 -0.0005463036 -3027.5881 0 88900 -3027.5881 -3027.5881 2.5909841e-08 -3.2695851e-06 1.7503156e-06 1.596999e-06 -3027.5881 0 88925 -3027.5881 -3027.5881 1.9068952e-07 -8.3961511e-08 1.1478278e-07 5.412473e-07 -3027.5881 0 Loop time of 2.98948 on 1 procs for 864 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 = -3027.5491943 -3027.58809733 -3027.58809733 Force two-norm initial, final = 14.663 5.89413e-10 Force max component initial, final = 12.6196 5.13222e-10 Final line search alpha, max atom move = 1 5.13222e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2617 | 2.2617 | 2.2617 | 0.0 | 75.66 Neigh | 0.38936 | 0.38936 | 0.38936 | 0.0 | 13.02 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 3.68 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0058348 | 0.0058348 | 0.0058348 | 0.0 | 0.20 Other | | 0.2223 | | | 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: 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 = 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 : 88925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88925 -3026.8848 -3026.8848 3849.5573 -2554.9358 3910.7711 10192.837 -3026.8848 0 89000 -3026.907 -3026.907 -31.322194 122.82761 -55.528573 -161.26562 -3026.907 0 89100 -3026.9076 -3026.9076 3.2749448 0.78879936 6.1743613 2.8616736 -3026.9076 0 89200 -3026.9076 -3026.9076 6.8428313 8.0497889 14.244268 -1.7655634 -3026.9076 0 89300 -3026.9076 -3026.9076 2.3213489 1.7438262 1.6470785 3.573142 -3026.9076 0 89400 -3026.9076 -3026.9076 -0.041230793 -0.043716762 -0.02286173 -0.057113887 -3026.9076 0 89416 -3026.9076 -3026.9076 -0.076480954 -0.15455013 0.03204241 -0.10693514 -3026.9076 0 Loop time of 1.83132 on 1 procs for 491 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 = -3026.88477416 -3026.90757624 -3026.90757624 Force two-norm initial, final = 11.0661 0.000198744 Force max component initial, final = 9.66736 0.000146613 Final line search alpha, max atom move = 1 0.000146613 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 67.05 Neigh | 0.40289 | 0.40289 | 0.40289 | 0.0 | 22.00 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 2.00 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.03 Other | | 0.1632 | | | 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: 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 = 161 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 : 89416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89416 -3026.4668 -3026.4668 2533.864 -1600.3075 2594.7304 6607.169 -3026.4668 0 89500 -3026.4761 -3026.4761 -23.353453 105.38411 67.088437 -242.53291 -3026.4761 0 89600 -3026.4762 -3026.4762 -0.20799011 -1.456134 -0.71163659 1.5438002 -3026.4762 0 89700 -3026.4762 -3026.4762 -12.291603 -2.7735096 -19.846365 -14.254933 -3026.4762 0 89800 -3026.4762 -3026.4762 -0.85481615 1.3109888 -3.3305006 -0.54493666 -3026.4762 0 89900 -3026.4762 -3026.4762 0.48197323 -0.32777185 -0.29534163 2.0690332 -3026.4762 0 90000 -3026.4762 -3026.4762 0.10632751 0.27378294 -0.24383657 0.28903615 -3026.4762 0 90100 -3026.4762 -3026.4762 0.059480466 0.1056204 0.027348186 0.045472811 -3026.4762 0 90200 -3026.4762 -3026.4762 0.0029689734 -0.0033048929 0.0055996934 0.0066121195 -3026.4762 0 90300 -3026.4762 -3026.4762 0.00078564637 -0.010604568 -0.0035314676 0.016492975 -3026.4762 0 90400 -3026.4762 -3026.4762 3.8349494e-05 -0.00066232765 0.00044963801 0.00032773812 -3026.4762 0 90500 -3026.4762 -3026.4762 5.81511e-05 4.7550509e-05 5.3772162e-05 7.3130628e-05 -3026.4762 0 90572 -3026.4762 -3026.4762 -5.6391933e-08 -7.2883742e-08 -6.6267311e-08 -3.0024747e-08 -3026.4762 0 Loop time of 3.6542 on 1 procs for 1156 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 = -3026.46679929 -3026.4762173 -3026.4762173 Force two-norm initial, final = 7.17007 1.77067e-10 Force max component initial, final = 6.26754 6.91468e-11 Final line search alpha, max atom move = 1 6.91468e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9011 | 2.9011 | 2.9011 | 0.0 | 79.39 Neigh | 0.24716 | 0.24716 | 0.24716 | 0.0 | 6.76 Comm | 0.1091 | 0.1091 | 0.1091 | 0.0 | 2.99 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.03 Other | | 0.3953 | | | 10.82 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: 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 = 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 : 90572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90572 -3026.3087 -3026.3087 879.9944 -710.07955 883.22248 2466.8403 -3026.3087 0 90600 -3026.31 -3026.31 73.715308 466.74884 134.84546 -380.44838 -3026.31 0 90700 -3026.3101 -3026.3101 -42.076161 -43.715094 -199.99356 117.48017 -3026.3101 0 90800 -3026.3101 -3026.3101 1.5685354 2.4386052 0.62727936 1.6397216 -3026.3101 0 90900 -3026.3101 -3026.3101 -0.98631646 -1.2987343 0.54322863 -2.2034437 -3026.3101 0 91000 -3026.3101 -3026.3101 0.2699212 0.78035538 0.14309616 -0.11368794 -3026.3101 0 91100 -3026.3101 -3026.3101 -0.0019509461 -0.0061702442 0.004298601 -0.0039811952 -3026.3101 0 91200 -3026.3101 -3026.3101 -0.00029358675 0.00069261417 -0.0010008511 -0.00057252331 -3026.3101 0 91300 -3026.3101 -3026.3101 -8.3171792e-06 -3.7733551e-05 3.1897067e-05 -1.9115054e-05 -3026.3101 0 91374 -3026.3101 -3026.3101 -2.7969152e-08 -4.4338196e-08 -4.3860541e-07 3.9903615e-07 -3026.3101 0 Loop time of 2.68805 on 1 procs for 802 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 = -3026.30872454 -3026.31012462 -3026.31012462 Force two-norm initial, final = 2.68254 6.0749e-10 Force max component initial, final = 2.34029 4.16117e-10 Final line search alpha, max atom move = 1 4.16117e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0956 | 2.0956 | 2.0956 | 0.0 | 77.96 Neigh | 0.22684 | 0.22684 | 0.22684 | 0.0 | 8.44 Comm | 0.062764 | 0.062764 | 0.062764 | 0.0 | 2.33 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.03 Other | | 0.3017 | | | 11.22 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: 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 = 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 : 91374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91374 -3026.4131 -3026.4131 -592.54044 256.10213 -545.14368 -1488.5798 -3026.4131 0 91400 -3026.4135 -3026.4135 -64.111962 44.284421 -61.647055 -174.97325 -3026.4135 0 91500 -3026.4135 -3026.4135 25.740345 18.392675 31.214021 27.614339 -3026.4135 0 91600 -3026.4135 -3026.4135 -6.9136642 -3.102951 -17.973448 0.33540607 -3026.4135 0 91700 -3026.4135 -3026.4135 -1.4842815 -0.49013743 3.2469666 -7.2096735 -3026.4135 0 91800 -3026.4135 -3026.4135 0.04157984 0.11004847 -0.034574446 0.049265498 -3026.4135 0 91900 -3026.4135 -3026.4135 0.021339957 -0.011982738 -0.00032071664 0.076323325 -3026.4135 0 92000 -3026.4135 -3026.4135 0.00081787666 0.0030885998 0.00075885771 -0.0013938275 -3026.4135 0 92100 -3026.4135 -3026.4135 1.2686841e-05 -6.0509197e-06 3.2654555e-05 1.1456887e-05 -3026.4135 0 92189 -3026.4135 -3026.4135 -2.1540301e-07 -4.6047232e-08 -2.8722032e-07 -3.1294148e-07 -3026.4135 0 Loop time of 2.66778 on 1 procs for 815 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 = -3026.41305445 -3026.41353608 -3026.41353608 Force two-norm initial, final = 1.58265 4.42069e-10 Force max component initial, final = 1.41227 2.96899e-10 Final line search alpha, max atom move = 1 2.96899e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1086 | 2.1086 | 2.1086 | 0.0 | 79.04 Neigh | 0.23234 | 0.23234 | 0.23234 | 0.0 | 8.71 Comm | 0.066029 | 0.066029 | 0.066029 | 0.0 | 2.48 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.03 Other | | 0.2597 | | | 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: 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 = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92189 -3026.7774 -3026.7774 -2011.6574 1279.7394 -1944.6734 -5370.0382 -3026.7774 0 92200 -3026.7826 -3026.7826 -689.20568 925.21995 -762.467 -2230.37 -3026.7826 0 92300 -3026.7839 -3026.7839 -50.439889 -58.482123 -124.38292 31.545374 -3026.7839 0 92400 -3026.7839 -3026.7839 -6.2441206 -5.5452329 -8.4028143 -4.7843147 -3026.7839 0 92500 -3026.7839 -3026.7839 -0.96069092 -2.8302184 -1.3727896 1.3209352 -3026.7839 0 92600 -3026.7839 -3026.7839 -0.008468604 0.013047687 -0.0068441734 -0.031609325 -3026.7839 0 92700 -3026.7839 -3026.7839 0.0001656486 0.0009913362 -0.00094480593 0.00045041553 -3026.7839 0 92800 -3026.7839 -3026.7839 2.5907695e-06 5.0045724e-06 8.6094783e-07 1.9067883e-06 -3026.7839 0 92862 -3026.7839 -3026.7839 1.3610921e-08 -3.3915657e-07 1.8925183e-07 1.907375e-07 -3026.7839 0 Loop time of 2.36444 on 1 procs for 673 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 = -3026.77742645 -3026.78387781 -3026.78387781 Force two-norm initial, final = 5.76888 1.08253e-09 Force max component initial, final = 5.09461 3.21725e-10 Final line search alpha, max atom move = 1 3.21725e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7299 | 1.7299 | 1.7299 | 0.0 | 73.16 Neigh | 0.36512 | 0.36512 | 0.36512 | 0.0 | 15.44 Comm | 0.045345 | 0.045345 | 0.045345 | 0.0 | 1.92 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.03 Other | | 0.2231 | | | 9.44 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: 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 = 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 : 92862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92862 -3027.3905 -3027.3905 -3266.4987 2351.7987 -3315.9019 -8835.3929 -3027.3905 0 92900 -3027.4073 -3027.4073 508.6908 845.63735 47.530071 632.90499 -3027.4073 0 93000 -3027.4085 -3027.4085 -15.190557 -11.022303 -61.623775 27.074408 -3027.4085 0 93100 -3027.4085 -3027.4085 -31.971937 -17.686444 -47.994561 -30.234806 -3027.4085 0 93200 -3027.4085 -3027.4085 -0.65311461 -5.2354899 1.5343124 1.7418337 -3027.4085 0 93300 -3027.4085 -3027.4085 -0.037247532 -0.051272519 0.044583766 -0.10505384 -3027.4085 0 93400 -3027.4085 -3027.4085 0.002126065 0.032805578 -0.020459985 -0.0059673982 -3027.4085 0 93500 -3027.4085 -3027.4085 3.0796986e-05 -0.00017392967 0.00026943386 -3.1132322e-06 -3027.4085 0 93551 -3027.4085 -3027.4085 -3.21939e-06 -1.0421918e-05 1.6676583e-07 5.9698203e-07 -3027.4085 0 Loop time of 2.50768 on 1 procs for 689 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 = -3027.39045109 -3027.40854593 -3027.40854593 Force two-norm initial, final = 9.58836 2.59301e-08 Force max component initial, final = 8.38149 9.8846e-09 Final line search alpha, max atom move = 1 9.8846e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7707 | 1.7707 | 1.7707 | 0.0 | 70.61 Neigh | 0.47745 | 0.47745 | 0.47745 | 0.0 | 19.04 Comm | 0.097314 | 0.097314 | 0.097314 | 0.0 | 3.88 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.03 Other | | 0.1613 | | | 6.43 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 208 Dangerous builds = 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 : 93551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93551 -3028.2244 -3028.2244 -4374.2834 3218.9949 -4617.9458 -11723.899 -3028.2244 0 93600 -3028.2558 -3028.2558 -799.51806 -1392.8037 -1169.8657 164.11522 -3028.2558 0 93700 -3028.2573 -3028.2573 -41.473213 -66.313135 -106.80451 48.698 -3028.2573 0 93800 -3028.2573 -3028.2573 111.93897 113.82197 149.20995 72.784996 -3028.2573 0 93900 -3028.2573 -3028.2573 1.0338325 8.4605323 -4.2835794 -1.0754554 -3028.2573 0 94000 -3028.2573 -3028.2573 -1.5151165 -1.7016909 -0.84571623 -1.9979422 -3028.2573 0 94100 -3028.2573 -3028.2573 -0.017457955 -0.20936177 0.23960799 -0.082620085 -3028.2573 0 94180 -3028.2573 -3028.2573 0.0062703895 0.002477947 0.0045366546 0.011796567 -3028.2573 0 Loop time of 2.31101 on 1 procs for 629 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.22436533 -3028.2572908 -3028.2572908 Force two-norm initial, final = 12.8247 1.48848e-05 Force max component initial, final = 11.12 1.11893e-05 Final line search alpha, max atom move = 1 1.11893e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 67.20 Neigh | 0.48351 | 0.48351 | 0.48351 | 0.0 | 20.92 Comm | 0.078524 | 0.078524 | 0.078524 | 0.0 | 3.40 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.03 Other | | 0.1951 | | | 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: 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 = 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 : 94180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94180 -3029.2227 -3029.2227 -5147.239 4258.3006 -5911.8536 -13788.164 -3029.2227 0 94200 -3029.2629 -3029.2629 607.61512 667.01115 -537.6355 1693.4697 -3029.2629 0 94300 -3029.2687 -3029.2687 -52.311001 -72.011965 -72.077274 -12.843764 -3029.2687 0 94400 -3029.2692 -3029.2692 -17.28055 23.107325 -2.1040501 -72.844926 -3029.2692 0 94500 -3029.2692 -3029.2692 -0.82803995 -1.4591941 -1.846827 0.82190124 -3029.2692 0 94600 -3029.2692 -3029.2692 -2.1648849 -5.1705881 -5.4336542 4.1095877 -3029.2692 0 94700 -3029.2692 -3029.2692 0.4438385 0.10768495 0.55827823 0.66555233 -3029.2692 0 94800 -3029.2692 -3029.2692 1.2504992 0.86054975 2.0325564 0.85839135 -3029.2692 0 94900 -3029.2692 -3029.2692 -0.0013269185 0.0076067188 -0.0060400328 -0.0055474414 -3029.2692 0 95000 -3029.2692 -3029.2692 -9.1314236e-06 -1.0015638e-05 -8.2536862e-06 -9.1249467e-06 -3029.2692 0 95077 -3029.2692 -3029.2692 1.8566633e-07 2.8961998e-07 3.8043473e-07 -1.1305572e-07 -3029.2692 0 Loop time of 3.2011 on 1 procs for 897 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 = -3029.22266659 -3029.26921062 -3029.26921062 Force two-norm initial, final = 15.3607 6.41598e-10 Force max component initial, final = 13.0755 3.60715e-10 Final line search alpha, max atom move = 1 3.60715e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.294 | 2.294 | 2.294 | 0.0 | 71.66 Neigh | 0.48702 | 0.48702 | 0.48702 | 0.0 | 15.21 Comm | 0.093211 | 0.093211 | 0.093211 | 0.0 | 2.91 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.03 Other | | 0.3256 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 230 Dangerous builds = 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 : 95077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95077 -3030.2886 -3030.2886 -5621.3897 5201.1898 -7125.129 -14940.23 -3030.2886 0 95100 -3030.3365 -3030.3365 714.56118 4413.418 -140.05836 -2129.6761 -3030.3365 0 95200 -3030.3415 -3030.3415 -47.195615 -94.213045 31.594801 -78.9686 -3030.3415 0 95300 -3030.3416 -3030.3416 29.8495 31.72147 87.869581 -30.04255 -3030.3416 0 95400 -3030.3416 -3030.3416 -29.507841 -19.105721 -11.247216 -58.170585 -3030.3416 0 95500 -3030.3416 -3030.3416 1.2488698 0.40793855 2.2903721 1.0482989 -3030.3416 0 95600 -3030.3416 -3030.3416 0.25045208 0.22982522 0.13769813 0.38383288 -3030.3416 0 95700 -3030.3416 -3030.3416 -0.050087653 0.0046188404 -0.19054329 0.035661492 -3030.3416 0 95800 -3030.3416 -3030.3416 -0.0022203061 -0.0040773166 -0.089169537 0.086585936 -3030.3416 0 95900 -3030.3416 -3030.3416 -0.034469198 -0.043373257 -0.023688619 -0.036345719 -3030.3416 0 96000 -3030.3416 -3030.3416 0.00086182199 0.0010592843 0.00059488435 0.00093129732 -3030.3416 0 96100 -3030.3416 -3030.3416 -3.4487171e-05 -3.9744983e-05 -1.1338958e-05 -5.2377571e-05 -3030.3416 0 96179 -3030.3416 -3030.3416 -2.1646517e-06 -2.0205481e-07 -3.4198637e-06 -2.8720365e-06 -3030.3416 0 Loop time of 3.90028 on 1 procs for 1102 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 = -3030.28857469 -3030.34160855 -3030.34160855 Force two-norm initial, final = 17.0251 4.61258e-09 Force max component initial, final = 14.1648 3.24195e-09 Final line search alpha, max atom move = 1 3.24195e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8433 | 2.8433 | 2.8433 | 0.0 | 72.90 Neigh | 0.49462 | 0.49462 | 0.49462 | 0.0 | 12.68 Comm | 0.17525 | 0.17525 | 0.17525 | 0.0 | 4.49 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.03 Other | | 0.3857 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 96179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96179 -3031.26 -3031.26 -4831.7186 6496.9873 -8089.064 -12903.079 -3031.26 0 96200 -3031.2966 -3031.2966 -377.6112 -1425.9161 41.673179 251.40933 -3031.2966 0 96300 -3031.3023 -3031.3023 -39.083841 -239.20389 90.890753 31.061612 -3031.3023 0 96400 -3031.3026 -3031.3026 2.7596623 -33.78803 -0.62492545 42.691942 -3031.3026 0 96500 -3031.3026 -3031.3026 -16.952255 -11.996077 -18.004088 -20.8566 -3031.3026 0 96600 -3031.3026 -3031.3026 2.4155433 4.7789467 4.0207795 -1.5530964 -3031.3026 0 96700 -3031.3026 -3031.3026 -1.799803 -1.7301168 -1.7450607 -1.9242316 -3031.3026 0 96800 -3031.3026 -3031.3026 -0.38721073 -0.27349513 -0.54141859 -0.34671847 -3031.3026 0 96900 -3031.3026 -3031.3026 0.26601774 0.33025314 0.30973017 0.1580699 -3031.3026 0 97000 -3031.3026 -3031.3026 0.021862834 -0.028272921 0.079204258 0.014657164 -3031.3026 0 97100 -3031.3026 -3031.3026 0.00068917998 0.0035003452 0.0012600625 -0.0026928678 -3031.3026 0 97200 -3031.3026 -3031.3026 0.00074718772 0.00041953256 0.0019756776 -0.00015364701 -3031.3026 0 97300 -3031.3026 -3031.3026 -1.4000265e-06 2.1823114e-05 1.4038531e-05 -4.0061725e-05 -3031.3026 0 97309 -3031.3026 -3031.3026 1.0893769e-07 -1.2771921e-07 -9.6985717e-08 5.5151799e-07 -3031.3026 0 Loop time of 3.89743 on 1 procs for 1130 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 = -3031.2600355 -3031.30259056 -3031.30259056 Force two-norm initial, final = 16.1811 6.069e-10 Force max component initial, final = 12.2305 5.22799e-10 Final line search alpha, max atom move = 1 5.22799e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9225 | 2.9225 | 2.9225 | 0.0 | 74.99 Neigh | 0.51079 | 0.51079 | 0.51079 | 0.0 | 13.11 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 3.04 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.013489 | 0.013489 | 0.013489 | 0.0 | 0.35 Other | | 0.3318 | | | 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: 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 = 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 : 97309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97309 -3031.8903 -3031.8903 -3041.0514 7724.9128 -8626.3907 -8221.6762 -3031.8903 0 97400 -3031.9087 -3031.9087 152.96439 248.40467 72.420262 138.06823 -3031.9087 0 97500 -3031.9089 -3031.9089 5.072504 3.8114936 -1.5486895 12.954708 -3031.9089 0 97600 -3031.9089 -3031.9089 -1.988614 0.6251103 -2.1991438 -4.3918085 -3031.9089 0 97700 -3031.9089 -3031.9089 -1.4570665 -1.7335511 -1.5441364 -1.0935121 -3031.9089 0 97800 -3031.9089 -3031.9089 0.23085673 -0.10567029 0.72612094 0.072119534 -3031.9089 0 97900 -3031.9089 -3031.9089 -0.074502893 0.00045029777 -0.27673109 0.052772118 -3031.9089 0 98000 -3031.9089 -3031.9089 -0.025542078 0.081148225 -0.16559688 0.0078224174 -3031.9089 0 98100 -3031.9089 -3031.9089 -0.040927809 -0.027944904 -0.051852968 -0.042985555 -3031.9089 0 98200 -3031.9089 -3031.9089 -0.0001001254 -0.00016327977 -0.00014815207 1.1055644e-05 -3031.9089 0 98300 -3031.9089 -3031.9089 -5.3552536e-07 2.6020434e-06 -3.237751e-06 -9.7086851e-07 -3031.9089 0 98353 -3031.9089 -3031.9089 3.7843639e-06 2.7233826e-06 4.9724789e-06 3.6572302e-06 -3031.9089 0 Loop time of 3.53167 on 1 procs for 1044 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 = -3031.89031873 -3031.90886954 -3031.90886954 Force two-norm initial, final = 13.694 6.51374e-09 Force max component initial, final = 8.17509 4.71281e-09 Final line search alpha, max atom move = 1 4.71281e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6833 | 2.6833 | 2.6833 | 0.0 | 75.98 Neigh | 0.35361 | 0.35361 | 0.35361 | 0.0 | 10.01 Comm | 0.16046 | 0.16046 | 0.16046 | 0.0 | 4.54 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.013396 | 0.013396 | 0.013396 | 0.0 | 0.38 Other | | 0.3206 | | | 9.08 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: 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 = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98353 -3031.8877 -3031.8877 127.10266 8671.9895 -8527.0178 236.33631 -3031.8877 0 98400 -3031.8899 -3031.8899 2.07442 5.7275591 -3.2712045 3.7669053 -3031.8899 0 98500 -3031.8899 -3031.8899 0.38601319 0.49464328 1.734355 -1.0709588 -3031.8899 0 98600 -3031.8899 -3031.8899 0.067214719 -0.09666467 0.15164565 0.14666318 -3031.8899 0 98700 -3031.8899 -3031.8899 0.096030061 -0.0061951811 0.16406288 0.13022248 -3031.8899 0 98800 -3031.8899 -3031.8899 -0.0090432982 -0.01050724 -0.0047579127 -0.011864742 -3031.8899 0 98900 -3031.8899 -3031.8899 -3.5591133e-05 -4.7747083e-05 -4.1302765e-05 -1.772355e-05 -3031.8899 0 99000 -3031.8899 -3031.8899 -2.8610755e-07 -3.2060123e-07 -6.9464132e-07 1.5691991e-07 -3031.8899 0 99038 -3031.8899 -3031.8899 1.0242764e-07 4.2268632e-07 1.266373e-07 -2.4204071e-07 -3031.8899 0 Loop time of 2.10914 on 1 procs for 685 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.88773526 -3031.88986595 -3031.88986595 Force two-norm initial, final = 11.5267 4.86324e-10 Force max component initial, final = 8.2173 4.00421e-10 Final line search alpha, max atom move = 1 4.00421e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7641 | 1.7641 | 1.7641 | 0.0 | 83.64 Neigh | 0.046546 | 0.046546 | 0.046546 | 0.0 | 2.21 Comm | 0.067562 | 0.067562 | 0.067562 | 0.0 | 3.20 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.04 Other | | 0.2299 | | | 10.90 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: 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 = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99038 -3031.0249 -3031.0249 4494.7113 9077.6802 -7617.9252 12024.379 -3031.0249 0 99100 -3031.0585 -3031.0585 -209.18949 -335.32592 -81.980705 -210.26185 -3031.0585 0 99200 -3031.0594 -3031.0594 -5.3652797 -38.593884 88.953175 -66.45513 -3031.0594 0 99300 -3031.0594 -3031.0594 -2.1870672 -0.75133715 9.3440124 -15.153877 -3031.0594 0 99400 -3031.0595 -3031.0595 -1.2017781 -0.044023233 -0.81544603 -2.7458649 -3031.0595 0 99500 -3031.0595 -3031.0595 -0.029435411 -0.051934146 -0.045302272 0.0089301849 -3031.0595 0 99600 -3031.0595 -3031.0595 -0.0031741292 -0.0029064903 -0.0030303605 -0.0035855369 -3031.0595 0 99700 -3031.0595 -3031.0595 -8.0135327e-06 -3.5489748e-05 -1.3427643e-05 2.4876793e-05 -3031.0595 0 99800 -3031.0595 -3031.0595 2.1169459e-06 2.5294687e-06 2.6374923e-06 1.1838767e-06 -3031.0595 0 99836 -3031.0595 -3031.0595 4.2041791e-07 1.0140208e-06 5.2935531e-08 1.942974e-07 -3031.0595 0 Loop time of 2.79994 on 1 procs for 798 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 = -3031.02493172 -3031.05945167 -3031.05945167 Force two-norm initial, final = 16.4225 9.9865e-10 Force max component initial, final = 11.394 9.60836e-10 Final line search alpha, max atom move = 1 9.60836e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1408 | 2.1408 | 2.1408 | 0.0 | 76.46 Neigh | 0.34172 | 0.34172 | 0.34172 | 0.0 | 12.20 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 4.06 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.03 Other | | 0.2025 | | | 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: 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 = 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 : 99836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99836 -3029.2972 -3029.2972 9083.3969 8442.0026 -6113.1718 24921.36 -3029.2972 0 99900 -3029.4247 -3029.4247 231.14743 450.67206 264.16221 -21.39197 -3029.4247 0 100000 -3029.4304 -3029.4304 16.457465 20.929461 61.379288 -32.936354 -3029.4304 0 100100 -3029.4307 -3029.4307 115.65115 254.10714 48.495193 44.351115 -3029.4307 0 100200 -3029.4307 -3029.4307 -18.278016 -30.515852 -38.230401 13.912207 -3029.4307 0 100300 -3029.4307 -3029.4307 -2.6449846 -4.9070305 -2.1299714 -0.89795198 -3029.4307 0 100400 -3029.4307 -3029.4307 0.82255393 -0.1122904 2.6428755 -0.062923331 -3029.4307 0 100500 -3029.4307 -3029.4307 0.0042553543 -0.030859634 0.038944865 0.0046808318 -3029.4307 0 100566 -3029.4307 -3029.4307 -0.0031374715 -0.003562205 -0.0028646307 -0.0029855788 -3029.4307 0 Loop time of 2.89173 on 1 procs for 730 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 = -3029.29720001 -3029.43071014 -3029.43071014 Force two-norm initial, final = 26.7202 1.00009e-05 Force max component initial, final = 23.6188 3.37692e-06 Final line search alpha, max atom move = 1 3.37692e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9455 | 1.9455 | 1.9455 | 0.0 | 67.28 Neigh | 0.648 | 0.648 | 0.648 | 0.0 | 22.41 Comm | 0.13438 | 0.13438 | 0.13438 | 0.0 | 4.65 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.03 Other | | 0.1629 | | | 5.63 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: 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 = 302 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 : 100566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100566 -3026.9616 -3026.9616 12773.906 6902.3088 -4359.0109 35778.421 -3026.9616 0 100600 -3027.2013 -3027.2013 -1065.2793 -448.2873 -1819.5367 -928.014 -3027.2013 0 100700 -3027.2184 -3027.2184 214.49993 143.4948 610.71681 -110.71181 -3027.2184 0 100800 -3027.2188 -3027.2188 -0.15991043 17.013618 8.6891824 -26.182532 -3027.2188 0 100900 -3027.2189 -3027.2189 4.9010787 0.94661718 -3.1299995 16.886619 -3027.2189 0 101000 -3027.2189 -3027.2189 -0.60396567 -0.84557299 -1.5130344 0.54671042 -3027.2189 0 101100 -3027.2189 -3027.2189 0.086719737 0.34923878 -0.18748409 0.098404526 -3027.2189 0 101200 -3027.2189 -3027.2189 0.0015432163 6.086048e-05 0.004738983 -0.00017019461 -3027.2189 0 101300 -3027.2189 -3027.2189 -5.4178031e-06 -6.845202e-06 -5.0914948e-06 -4.3167126e-06 -3027.2189 0 101400 -3027.2189 -3027.2189 2.6058813e-07 4.0172054e-07 6.4225197e-07 -2.6220811e-07 -3027.2189 0 101453 -3027.2189 -3027.2189 5.532689e-09 -1.3062782e-07 -4.1118669e-08 1.8834455e-07 -3027.2189 0 Loop time of 3.15547 on 1 procs for 887 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 = -3026.96164664 -3027.21886538 -3027.21886538 Force two-norm initial, final = 36.4489 2.2491e-10 Force max component initial, final = 33.9201 1.7854e-10 Final line search alpha, max atom move = 1 1.7854e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3243 | 2.3243 | 2.3243 | 0.0 | 73.66 Neigh | 0.43779 | 0.43779 | 0.43779 | 0.0 | 13.87 Comm | 0.16493 | 0.16493 | 0.16493 | 0.0 | 5.23 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.03 Other | | 0.2273 | | | 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: 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 = 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 : 101453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101453 -3024.3722 -3024.3722 14971.081 4840.75 -2675.8693 42748.361 -3024.3722 0 101500 -3024.7035 -3024.7035 -3602.0116 -2751.8208 -3110.6324 -4943.5815 -3024.7035 0 101600 -3024.7173 -3024.7173 89.891926 33.27437 33.978321 202.42309 -3024.7173 0 101700 -3024.7175 -3024.7175 63.258852 95.810577 58.894878 35.071102 -3024.7175 0 101800 -3024.7176 -3024.7176 -3.1576796 -5.0059864 6.2778199 -10.744872 -3024.7176 0 101900 -3024.7176 -3024.7176 -4.3503318 -4.5437405 -13.061357 4.5541017 -3024.7176 0 102000 -3024.7176 -3024.7176 1.5245975 -0.34948295 3.8594382 1.0638371 -3024.7176 0 102100 -3024.7176 -3024.7176 -1.2121315 -5.2983989 1.3125792 0.34942516 -3024.7176 0 102200 -3024.7176 -3024.7176 -0.015539874 0.46807739 -0.043650484 -0.47104653 -3024.7176 0 102300 -3024.7176 -3024.7176 0.014755616 0.00062963166 0.12085595 -0.07721874 -3024.7176 0 102345 -3024.7176 -3024.7176 0.29855198 0.2017417 0.13535833 0.5585559 -3024.7176 0 Loop time of 3.32344 on 1 procs for 892 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 = -3024.37220121 -3024.71757857 -3024.71757857 Force two-norm initial, final = 42.8183 0.000693423 Force max component initial, final = 40.5478 0.000529745 Final line search alpha, max atom move = 1 0.000529745 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2495 | 2.2495 | 2.2495 | 0.0 | 67.68 Neigh | 0.60966 | 0.60966 | 0.60966 | 0.0 | 18.34 Comm | 0.17723 | 0.17723 | 0.17723 | 0.0 | 5.33 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.03 Other | | 0.2859 | | | 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: 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 = 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 : 102345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102345 -3021.8091 -3021.8091 15406.711 2877.4621 -1626.899 44969.569 -3021.8091 0 102400 -3022.1664 -3022.1664 352.75043 174.79625 897.10553 -13.650474 -3022.1664 0 102500 -3022.1799 -3022.1799 433.69639 317.48068 403.17097 580.43751 -3022.1799 0 102600 -3022.1801 -3022.1801 -32.374478 46.056462 -64.825938 -78.353958 -3022.1801 0 102700 -3022.1801 -3022.1801 -3.1102115 -2.2892053 -3.662988 -3.3784413 -3022.1801 0 102800 -3022.1801 -3022.1801 3.6765839 0.11258492 4.8348164 6.0823505 -3022.1801 0 102900 -3022.1801 -3022.1801 -0.20058542 -0.25112117 -0.2286705 -0.12196458 -3022.1801 0 103000 -3022.1801 -3022.1801 -0.52267205 -0.79580392 -0.48447699 -0.28773525 -3022.1801 0 103100 -3022.1801 -3022.1801 -0.033853039 -0.0092766 0.040236928 -0.13251944 -3022.1801 0 103200 -3022.1801 -3022.1801 -0.0010969475 -0.0023551593 -0.0043284652 0.0033927821 -3022.1801 0 103277 -3022.1801 -3022.1801 4.9674115e-06 1.086225e-05 8.8884055e-06 -4.8484214e-06 -3022.1801 0 Loop time of 3.52232 on 1 procs for 932 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 = -3021.80911865 -3022.18009876 -3022.18009876 Force two-norm initial, final = 44.7836 2.33689e-08 Force max component initial, final = 42.6797 1.03169e-08 Final line search alpha, max atom move = 1 1.03169e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3941 | 2.3941 | 2.3941 | 0.0 | 67.97 Neigh | 0.57031 | 0.57031 | 0.57031 | 0.0 | 16.19 Comm | 0.27076 | 0.27076 | 0.27076 | 0.0 | 7.69 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.03 Other | | 0.2859 | | | 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: 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 = 295 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103277 -3019.4285 -3019.4285 14561.977 809.67268 -872.19915 43748.456 -3019.4285 0 103300 -3019.7399 -3019.7399 1073.3963 703.00416 -3110.556 5627.7407 -3019.7399 0 103400 -3019.7742 -3019.7742 -18.446714 1981.8368 -1059.7626 -977.41434 -3019.7742 0 103500 -3019.7745 -3019.7745 -104.58522 -334.86085 -4.5485929 25.653785 -3019.7745 0 103600 -3019.7746 -3019.7746 11.137126 18.915467 19.95377 -5.45786 -3019.7746 0 103700 -3019.7746 -3019.7746 -1.7085285 -4.6215958 -3.3877878 2.8837981 -3019.7746 0 103800 -3019.7746 -3019.7746 0.19591431 -0.55327767 1.3902366 -0.24921597 -3019.7746 0 103900 -3019.7746 -3019.7746 -0.0011134214 0.00082202491 -0.012498568 0.008336279 -3019.7746 0 104000 -3019.7746 -3019.7746 -0.00064017076 -0.0010772122 -0.00059564529 -0.0002476548 -3019.7746 0 104100 -3019.7746 -3019.7746 1.3483127e-06 3.7182095e-07 1.5721499e-06 2.1009671e-06 -3019.7746 0 104168 -3019.7746 -3019.7746 1.9320489e-07 2.1585522e-07 2.6991315e-07 9.384629e-08 -3019.7746 0 Loop time of 3.21695 on 1 procs for 891 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.42851534 -3019.77456612 -3019.77456612 Force two-norm initial, final = 43.4537 4.03498e-10 Force max component initial, final = 41.547 2.56475e-10 Final line search alpha, max atom move = 1 2.56475e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2585 | 2.2585 | 2.2585 | 0.0 | 70.21 Neigh | 0.50737 | 0.50737 | 0.50737 | 0.0 | 15.77 Comm | 0.12874 | 0.12874 | 0.12874 | 0.0 | 4.00 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.03 Other | | 0.3211 | | | 9.98 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: 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 : 104168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104168 -3017.2945 -3017.2945 13475.577 -93.790179 -371.65839 40892.18 -3017.2945 0 104200 -3017.5678 -3017.5678 -49.431357 77.096016 650.85923 -876.24931 -3017.5678 0 104300 -3017.5918 -3017.5918 428.10041 -207.50865 1105.5827 386.22715 -3017.5918 0 104400 -3017.5923 -3017.5923 -9.8140317 -32.405221 14.623321 -11.660195 -3017.5923 0 104500 -3017.5923 -3017.5923 0.47110236 3.2845251 5.1368563 -7.0080744 -3017.5923 0 104600 -3017.5924 -3017.5924 9.9343992 14.370015 7.477822 7.95536 -3017.5924 0 104700 -3017.5924 -3017.5924 0.26697296 0.6086825 -0.26364584 0.45588223 -3017.5924 0 104800 -3017.5924 -3017.5924 -0.44606553 -0.77643219 -0.51354162 -0.04822279 -3017.5924 0 104900 -3017.5924 -3017.5924 -0.16375284 -0.37738258 -0.33335492 0.21947899 -3017.5924 0 105000 -3017.5924 -3017.5924 0.019815791 0.055049365 -0.15900148 0.16339949 -3017.5924 0 105100 -3017.5924 -3017.5924 0.0034289296 0.0011851533 0.0043699584 0.0047316772 -3017.5924 0 105200 -3017.5924 -3017.5924 3.3909432e-05 3.3082463e-05 4.9661246e-05 1.8984588e-05 -3017.5924 0 105300 -3017.5924 -3017.5924 2.8114843e-06 4.5558651e-06 1.3277241e-06 2.5508636e-06 -3017.5924 0 105334 -3017.5924 -3017.5924 -5.8651553e-09 -3.8259245e-08 1.0656554e-08 1.0007225e-08 -3017.5924 0 Loop time of 3.98603 on 1 procs for 1166 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 = -3017.29445125 -3017.59236079 -3017.59236079 Force two-norm initial, final = 40.5599 1.16531e-10 Force max component initial, final = 38.8586 3.6382e-11 Final line search alpha, max atom move = 1 3.6382e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0983 | 3.0983 | 3.0983 | 0.0 | 77.73 Neigh | 0.38191 | 0.38191 | 0.38191 | 0.0 | 9.58 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 3.69 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.03 Other | | 0.357 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 105334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105334 -3015.4331 -3015.4331 11952.806 -861.69686 -101.57812 36821.692 -3015.4331 0 105400 -3015.6702 -3015.6702 -882.19552 -2582.9486 393.81157 -457.44955 -3015.6702 0 105500 -3015.6734 -3015.6734 -45.158754 -239.4512 86.451092 17.523843 -3015.6734 0 105600 -3015.6735 -3015.6735 -58.167915 57.405984 -176.55629 -55.35344 -3015.6735 0 105700 -3015.6736 -3015.6736 -9.4942516 -12.524552 -16.051996 0.093793403 -3015.6736 0 105800 -3015.6736 -3015.6736 -3.1842252 0.087119169 -4.3049639 -5.3348309 -3015.6736 0 105900 -3015.6736 -3015.6736 0.36187359 0.14782677 1.1815919 -0.24379795 -3015.6736 0 106000 -3015.6736 -3015.6736 0.014849701 0.0076215706 -0.018862965 0.055790499 -3015.6736 0 106100 -3015.6736 -3015.6736 -0.0010028484 -0.0015804868 -0.001324352 -0.00010370643 -3015.6736 0 106200 -3015.6736 -3015.6736 1.3227492e-07 1.5937717e-07 1.3029383e-07 1.0715378e-07 -3015.6736 0 106268 -3015.6736 -3015.6736 -3.0596866e-08 -4.1973667e-08 -7.2280834e-08 2.2463902e-08 -3015.6736 0 Loop time of 3.45809 on 1 procs for 934 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 = -3015.43307757 -3015.67355606 -3015.67355606 Force two-norm initial, final = 36.4947 1.10802e-10 Force max component initial, final = 35.0116 6.87619e-11 Final line search alpha, max atom move = 1 6.87619e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5522 | 2.5522 | 2.5522 | 0.0 | 73.80 Neigh | 0.50304 | 0.50304 | 0.50304 | 0.0 | 14.55 Comm | 0.14657 | 0.14657 | 0.14657 | 0.0 | 4.24 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.03 Other | | 0.255 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59718 ave 59718 max 59718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59718 Ave neighs/atom = 514.81 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 : 106268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106268 -3013.8455 -3013.8455 10250.583 -1292.997 21.544973 32023.2 -3013.8455 0 106300 -3014.0125 -3014.0125 252.65968 -666.55354 102.62482 1321.9078 -3014.0125 0 106400 -3014.0278 -3014.0278 -427.07198 -119.01918 -566.91313 -595.28363 -3014.0278 0 106500 -3014.0283 -3014.0283 -46.28645 -48.248777 -50.111054 -40.499518 -3014.0283 0 106600 -3014.0283 -3014.0283 51.714636 64.029399 72.480967 18.633541 -3014.0283 0 106700 -3014.0283 -3014.0283 0.99490287 -1.2125259 -0.34803761 4.5452722 -3014.0283 0 106800 -3014.0283 -3014.0283 0.10949809 -0.41163314 0.13830766 0.60181975 -3014.0283 0 106900 -3014.0283 -3014.0283 0.15471672 -0.065345714 0.26323026 0.26626562 -3014.0283 0 107000 -3014.0283 -3014.0283 -0.21147595 -0.27954566 -0.43207265 0.077190476 -3014.0283 0 107094 -3014.0283 -3014.0283 -0.0010161085 -0.003065306 -0.00079662409 0.00081360458 -3014.0283 0 Loop time of 2.98153 on 1 procs for 826 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 = -3013.84550439 -3014.02828902 -3014.02828902 Force two-norm initial, final = 31.7404 7.69107e-06 Force max component initial, final = 30.4661 2.91788e-06 Final line search alpha, max atom move = 1 2.91788e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1178 | 2.1178 | 2.1178 | 0.0 | 71.03 Neigh | 0.52458 | 0.52458 | 0.52458 | 0.0 | 17.59 Comm | 0.097894 | 0.097894 | 0.097894 | 0.0 | 3.28 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.03 Other | | 0.2402 | | | 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 232 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107094 -3012.516 -3012.516 8495.941 -1587.0271 41.255824 27033.594 -3012.516 0 107100 -3012.6027 -3012.6027 -846.98231 -394.05728 637.91462 -2784.8043 -3012.6027 0 107200 -3012.6474 -3012.6474 152.68539 131.7159 215.07241 111.26786 -3012.6474 0 107300 -3012.648 -3012.648 -34.310696 -48.812476 -8.5265658 -45.593046 -3012.648 0 107400 -3012.648 -3012.648 -1.8559452 1.9512731 -6.8879424 -0.63116619 -3012.648 0 107500 -3012.648 -3012.648 0.19706857 0.56570921 0.025752632 -0.00025614186 -3012.648 0 107600 -3012.648 -3012.648 -0.013974814 -0.01435016 0.01593396 -0.043508242 -3012.648 0 107680 -3012.648 -3012.648 0.0083397763 0.010484101 -0.016023495 0.030558724 -3012.648 0 Loop time of 2.15706 on 1 procs for 586 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 = -3012.51599325 -3012.64798059 -3012.64798059 Force two-norm initial, final = 26.8115 3.91188e-05 Force max component initial, final = 25.7319 2.90872e-05 Final line search alpha, max atom move = 1 2.90872e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5807 | 1.5807 | 1.5807 | 0.0 | 73.28 Neigh | 0.31915 | 0.31915 | 0.31915 | 0.0 | 14.80 Comm | 0.059027 | 0.059027 | 0.059027 | 0.0 | 2.74 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.03 Other | | 0.1974 | | | 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: 59625 ave 59625 max 59625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59625 Ave neighs/atom = 514.009 Neighbor list builds = 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 : 107680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107680 -3011.4303 -3011.4303 6887.4418 -1630.8788 105.78301 22187.421 -3011.4303 0 107700 -3011.5101 -3011.5101 -450.68107 -518.04154 -1095.0366 261.03494 -3011.5101 0 107800 -3011.5197 -3011.5197 63.243981 -15.853541 198.61115 6.9743358 -3011.5197 0 107900 -3011.5204 -3011.5204 19.142865 -38.739086 33.135476 63.032204 -3011.5204 0 108000 -3011.5204 -3011.5204 1.0815341 -0.39749737 2.9970662 0.64503364 -3011.5204 0 108100 -3011.5204 -3011.5204 2.2112424 -11.621527 9.1466362 9.1086184 -3011.5204 0 108200 -3011.5204 -3011.5204 -0.25684666 0.12678752 -0.27283382 -0.62449369 -3011.5204 0 108300 -3011.5204 -3011.5204 0.0092408862 -0.085403815 0.049155772 0.063970702 -3011.5204 0 108400 -3011.5204 -3011.5204 0.0023294243 0.0075997431 0.0069357494 -0.0075472196 -3011.5204 0 108500 -3011.5204 -3011.5204 1.0753634e-11 2.2740164e-07 4.1878459e-07 -6.4615397e-07 -3011.5204 0 108542 -3011.5204 -3011.5204 8.4282718e-08 1.3918187e-07 1.1502515e-07 -1.3588714e-09 -3011.5204 0 Loop time of 3.03452 on 1 procs for 862 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 = -3011.43033562 -3011.52038065 -3011.52038065 Force two-norm initial, final = 22.019 1.80254e-10 Force max component initial, final = 21.1281 1.32589e-10 Final line search alpha, max atom move = 1 1.32589e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1085 | 2.1085 | 2.1085 | 0.0 | 69.48 Neigh | 0.49773 | 0.49773 | 0.49773 | 0.0 | 16.40 Comm | 0.17499 | 0.17499 | 0.17499 | 0.0 | 5.77 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.03 Other | | 0.2522 | | | 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: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 Neighbor list builds = 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 : 108542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108542 -3010.5755 -3010.5755 5413.1482 -1417.5501 139.72089 17517.274 -3010.5755 0 108600 -3010.6302 -3010.6302 165.36435 -37.517842 346.8863 186.72459 -3010.6302 0 108700 -3010.6323 -3010.6323 -11.428015 0.14388086 -15.58539 -18.842536 -3010.6323 0 108800 -3010.6324 -3010.6324 4.1082948 -45.400688 15.208088 42.517485 -3010.6324 0 108900 -3010.6324 -3010.6324 4.0100225 9.9973022 -0.12832389 2.1610892 -3010.6324 0 109000 -3010.6324 -3010.6324 0.21001454 0.20553145 0.62667624 -0.20216406 -3010.6324 0 109100 -3010.6324 -3010.6324 0.29250932 0.52467667 -0.28530777 0.63815906 -3010.6324 0 109200 -3010.6324 -3010.6324 0.14861901 -0.063160181 0.28871849 0.22029873 -3010.6324 0 109300 -3010.6324 -3010.6324 -0.016725844 -0.094509687 0.1290344 -0.084702245 -3010.6324 0 109400 -3010.6324 -3010.6324 0.0047497958 0.010732781 0.00057721449 0.0029393918 -3010.6324 0 109500 -3010.6324 -3010.6324 3.4223102e-05 -1.7789539e-08 2.4437618e-05 7.8249478e-05 -3010.6324 0 109600 -3010.6324 -3010.6324 1.4394907e-06 -2.5047564e-05 2.6696978e-05 2.6690579e-06 -3010.6324 0 109700 -3010.6324 -3010.6324 -9.6569495e-08 -2.3214503e-07 -6.2363522e-07 5.6607176e-07 -3010.6324 0 109800 -3010.6324 -3010.6324 -1.4313424e-08 -4.8691634e-09 -4.705019e-08 8.9790814e-09 -3010.6324 0 109818 -3010.6324 -3010.6324 -3.7347534e-08 -4.6695477e-08 -5.5738324e-08 -9.6088022e-09 -3010.6324 0 Loop time of 4.31545 on 1 procs for 1276 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 = -3010.57546045 -3010.63235529 -3010.63235529 Force two-norm initial, final = 17.3892 8.72343e-11 Force max component initial, final = 16.6869 5.31101e-11 Final line search alpha, max atom move = 1 5.31101e-11 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.376 | 3.376 | 3.376 | 0.0 | 78.23 Neigh | 0.46736 | 0.46736 | 0.46736 | 0.0 | 10.83 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 3.52 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.03 Other | | 0.3186 | | | 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: 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 = 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 : 109818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109818 -3009.939 -3009.939 3971.1166 -1173.8271 150.2175 12936.959 -3009.939 0 109900 -3009.9703 -3009.9703 -324.75289 -577.9125 -713.22081 316.87465 -3009.9703 0 110000 -3009.9709 -3009.9709 18.012836 16.741051 20.793698 16.503758 -3009.9709 0 110100 -3009.9709 -3009.9709 -2.841117 -11.317624 13.307294 -10.513021 -3009.9709 0 110200 -3009.9709 -3009.9709 -2.1368496 -0.51757419 -3.9034108 -1.9895639 -3009.9709 0 110300 -3009.9709 -3009.9709 0.36602441 0.74142219 -0.21627147 0.57292251 -3009.9709 0 110400 -3009.9709 -3009.9709 0.00093799332 -0.005613172 -0.011189577 0.019616728 -3009.9709 0 110500 -3009.9709 -3009.9709 -0.00056571645 -0.00076416843 -0.00010792481 -0.00082505612 -3009.9709 0 110600 -3009.9709 -3009.9709 -8.1016698e-07 -8.7039671e-07 -7.6803302e-07 -7.920712e-07 -3009.9709 0 110625 -3009.9709 -3009.9709 7.4922339e-08 5.0714792e-08 8.0374209e-08 9.3678016e-08 -3009.9709 0 Loop time of 2.83669 on 1 procs for 807 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.93897372 -3009.97087822 -3009.97087822 Force two-norm initial, final = 12.8558 1.66803e-10 Force max component initial, final = 12.3273 8.92642e-11 Final line search alpha, max atom move = 1 8.92642e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0848 | 2.0848 | 2.0848 | 0.0 | 73.49 Neigh | 0.4341 | 0.4341 | 0.4341 | 0.0 | 15.30 Comm | 0.081543 | 0.081543 | 0.081543 | 0.0 | 2.87 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.03 Other | | 0.2351 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 110625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110625 -3009.5125 -3009.5125 2549.2147 -830.79052 -86.691598 8565.1263 -3009.5125 0 110700 -3009.5265 -3009.5265 -188.86289 -289.28413 -208.73258 -68.571964 -3009.5265 0 110800 -3009.5267 -3009.5267 -4.4198872 -20.247306 3.4269356 3.560709 -3009.5267 0 110900 -3009.5267 -3009.5267 -4.6987957 34.51176 -12.487305 -36.120843 -3009.5267 0 111000 -3009.5268 -3009.5268 -2.717357 -1.0364467 -4.8324791 -2.2831452 -3009.5268 0 111100 -3009.5268 -3009.5268 -0.24212756 0.56350468 -0.59662046 -0.69326689 -3009.5268 0 111200 -3009.5268 -3009.5268 0.12169325 0.034094321 0.20027109 0.13071435 -3009.5268 0 111300 -3009.5268 -3009.5268 -0.02226606 -0.014371048 -0.14132384 0.088896709 -3009.5268 0 111400 -3009.5268 -3009.5268 -5.0379105e-05 -0.00012039888 0.00066701677 -0.00069775521 -3009.5268 0 111500 -3009.5268 -3009.5268 1.1756835e-05 2.4574678e-05 1.6517447e-05 -5.8216215e-06 -3009.5268 0 111567 -3009.5268 -3009.5268 -1.1146173e-07 -1.2602778e-07 -2.9897479e-07 9.0617383e-08 -3009.5268 0 Loop time of 3.18455 on 1 procs for 942 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 = -3009.5124625 -3009.52675012 -3009.52675012 Force two-norm initial, final = 8.51892 9.32111e-10 Force max component initial, final = 8.16332 2.84987e-10 Final line search alpha, max atom move = 1 2.84987e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.488 | 2.488 | 2.488 | 0.0 | 78.13 Neigh | 0.35307 | 0.35307 | 0.35307 | 0.0 | 11.09 Comm | 0.08108 | 0.08108 | 0.08108 | 0.0 | 2.55 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Other | | 0.2612 | | | 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: 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 = 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 : 111567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111567 -3009.29 -3009.29 1290.6575 -516.42313 -14.867176 4403.2627 -3009.29 0 111600 -3009.2937 -3009.2937 10.246809 22.248737 -71.464 79.955691 -3009.2937 0 111700 -3009.2939 -3009.2939 10.600343 4.8236128 12.093479 14.883938 -3009.2939 0 111800 -3009.2939 -3009.2939 -17.658061 -14.717003 -30.765283 -7.4918965 -3009.2939 0 111900 -3009.2939 -3009.2939 -0.62779401 -0.35420401 -0.80247643 -0.72670159 -3009.2939 0 112000 -3009.2939 -3009.2939 -0.00043332438 -0.056856619 0.040972261 0.014584385 -3009.2939 0 112100 -3009.2939 -3009.2939 -0.62392187 -0.62529263 -0.4498452 -0.79662778 -3009.2939 0 112200 -3009.2939 -3009.2939 0.017472791 0.014277003 0.030528759 0.0076126113 -3009.2939 0 112300 -3009.2939 -3009.2939 -0.0029294061 -0.0034340278 -0.0035430331 -0.0018111574 -3009.2939 0 112400 -3009.2939 -3009.2939 -9.800247e-05 -7.6748536e-05 -7.2113514e-05 -0.00014514536 -3009.2939 0 112478 -3009.2939 -3009.2939 -2.2884735e-06 -9.9566805e-07 -6.1064843e-06 2.3673188e-07 -3009.2939 0 Loop time of 2.85312 on 1 procs for 911 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 = -3009.29002966 -3009.2939463 -3009.2939463 Force two-norm initial, final = 4.39217 6.62765e-09 Force max component initial, final = 4.19731 5.82126e-09 Final line search alpha, max atom move = 1 5.82126e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.25 | 2.25 | 2.25 | 0.0 | 78.86 Neigh | 0.19362 | 0.19362 | 0.19362 | 0.0 | 6.79 Comm | 0.11396 | 0.11396 | 0.11396 | 0.0 | 3.99 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.03 Other | | 0.2943 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 112478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112478 -3009.2679 -3009.2679 260.73291 175.14205 13.322162 593.73452 -3009.2679 0 112500 -3009.2679 -3009.2679 21.429921 58.90531 -15.753267 21.13772 -3009.2679 0 112600 -3009.2679 -3009.2679 -1.6977472 -1.4410928 -3.7461769 0.09402806 -3009.2679 0 112700 -3009.2679 -3009.2679 0.038751181 0.18768229 0.15507438 -0.22650312 -3009.2679 0 112800 -3009.2679 -3009.2679 0.15996676 0.25980824 0.086784648 0.1333074 -3009.2679 0 112900 -3009.2679 -3009.2679 -0.0078451601 -0.0081414412 -0.016558991 0.0011649519 -3009.2679 0 113000 -3009.2679 -3009.2679 -0.00047805595 -0.00048233169 -0.00065102549 -0.00030081065 -3009.2679 0 113095 -3009.2679 -3009.2679 1.802153e-06 -1.3727302e-06 1.42209e-05 -7.4417113e-06 -3009.2679 0 Loop time of 1.92006 on 1 procs for 617 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 = -3009.2678533 -3009.26791611 -3009.26791611 Force two-norm initial, final = 0.607295 1.55822e-08 Force max component initial, final = 0.566006 1.3557e-08 Final line search alpha, max atom move = 1 1.3557e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6018 | 1.6018 | 1.6018 | 0.0 | 83.42 Neigh | 0.083086 | 0.083086 | 0.083086 | 0.0 | 4.33 Comm | 0.064123 | 0.064123 | 0.064123 | 0.0 | 3.34 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.04 Other | | 0.1702 | | | 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: 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 = 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 : 113095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113095 -3009.4435 -3009.4435 -962.47043 369.99976 20.283211 -3277.6943 -3009.4435 0 113100 -3009.4449 -3009.4449 -1191.4771 -461.30734 -478.07637 -2635.0476 -3009.4449 0 113200 -3009.4458 -3009.4458 -151.12962 -559.91159 251.6841 -145.16138 -3009.4458 0 113300 -3009.4458 -3009.4458 3.7029176 17.939032 -3.3794227 -3.450856 -3009.4458 0 113400 -3009.4458 -3009.4458 -0.44213726 -2.2594304 -1.0821668 2.0151855 -3009.4458 0 113500 -3009.4458 -3009.4458 -0.12352993 -0.034802644 0.33146439 -0.66725152 -3009.4458 0 113600 -3009.4458 -3009.4458 0.13009651 0.094949051 0.2147667 0.080573771 -3009.4458 0 113700 -3009.4458 -3009.4458 0.024079419 0.018561935 0.042410576 0.011265745 -3009.4458 0 113800 -3009.4458 -3009.4458 -1.6969591e-06 4.0751453e-05 -1.0470466e-05 -3.5371865e-05 -3009.4458 0 113873 -3009.4458 -3009.4458 8.5313411e-07 -1.9292238e-06 1.9835981e-06 2.505028e-06 -3009.4458 0 Loop time of 2.57797 on 1 procs for 778 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 = -3009.44353783 -3009.44582074 -3009.44582074 Force two-norm initial, final = 3.26826 3.56647e-09 Force max component initial, final = 3.12466 2.38807e-09 Final line search alpha, max atom move = 1 2.38807e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0264 | 2.0264 | 2.0264 | 0.0 | 78.60 Neigh | 0.25152 | 0.25152 | 0.25152 | 0.0 | 9.76 Comm | 0.061808 | 0.061808 | 0.061808 | 0.0 | 2.40 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.03 Other | | 0.2372 | | | 9.20 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: 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 = 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 : 113873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113873 -3009.8219 -3009.8219 -2220.6059 609.66306 -85.684245 -7185.7966 -3009.8219 0 113900 -3009.8316 -3009.8316 -71.409002 -118.72322 165.918 -261.42179 -3009.8316 0 114000 -3009.8325 -3009.8325 25.841958 35.540135 -157.41697 199.40271 -3009.8325 0 114100 -3009.8326 -3009.8326 -3.1075012 -0.0028874768 -14.161859 4.8422424 -3009.8326 0 114200 -3009.8326 -3009.8326 1.2859241 -0.047205533 0.64958001 3.2553978 -3009.8326 0 114300 -3009.8326 -3009.8326 3.195034 7.6286915 0.47434143 1.4820691 -3009.8326 0 114393 -3009.8326 -3009.8326 0.37500139 0.35312222 0.15255581 0.61932614 -3009.8326 0 Loop time of 1.89107 on 1 procs for 520 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 = -3009.82187717 -3009.83255747 -3009.83255747 Force two-norm initial, final = 7.13407 0.00106428 Force max component initial, final = 6.84989 0.000590373 Final line search alpha, max atom move = 1 0.000590373 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 70.05 Neigh | 0.30524 | 0.30524 | 0.30524 | 0.0 | 16.14 Comm | 0.062645 | 0.062645 | 0.062645 | 0.0 | 3.31 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.03 Other | | 0.1977 | | | 10.45 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 170 Dangerous builds = 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 : 114393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114393 -3010.4094 -3010.4094 -3342.0767 904.31452 -49.618353 -10880.926 -3010.4094 0 114400 -3010.4263 -3010.4263 79.529197 338.79195 -648.45617 548.25181 -3010.4263 0 114500 -3010.4344 -3010.4344 -115.85486 91.828528 -368.79459 -70.598527 -3010.4344 0 114600 -3010.4345 -3010.4345 3.7736018 2.1719795 5.3572352 3.7915908 -3010.4345 0 114700 -3010.4345 -3010.4345 -1.3189445 12.376912 -18.977857 2.6441107 -3010.4345 0 114800 -3010.4345 -3010.4345 2.7039304 0.41210266 0.99288461 6.7068038 -3010.4345 0 114900 -3010.4345 -3010.4345 0.53103941 0.84758164 0.79468592 -0.04914933 -3010.4345 0 115000 -3010.4345 -3010.4345 0.10899523 0.20881965 0.088706599 0.029459446 -3010.4345 0 115100 -3010.4345 -3010.4345 -0.02405469 0.064887698 -0.1504002 0.013348428 -3010.4345 0 115200 -3010.4345 -3010.4345 -0.00086101509 -0.0020588706 -0.00082641017 0.00030223548 -3010.4345 0 115300 -3010.4345 -3010.4345 1.5849084e-07 -9.8520836e-07 -6.1236331e-07 2.0730442e-06 -3010.4345 0 115324 -3010.4345 -3010.4345 -1.234075e-07 -2.2111709e-07 -2.4561222e-07 9.6506809e-08 -3010.4345 0 Loop time of 3.20414 on 1 procs for 931 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.4094064 -3010.43450633 -3010.43450633 Force two-norm initial, final = 10.805 5.8015e-10 Force max component initial, final = 10.3709 2.34058e-10 Final line search alpha, max atom move = 1 2.34058e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4005 | 2.4005 | 2.4005 | 0.0 | 74.92 Neigh | 0.39321 | 0.39321 | 0.39321 | 0.0 | 12.27 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 3.95 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.03 Other | | 0.2826 | | | 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: 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 = 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 : 115324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115324 -3011.2141 -3011.2141 -4669.343 1060.5337 -313.60794 -14754.955 -3011.2141 0 115400 -3011.2596 -3011.2596 702.94995 51.601926 1440.155 617.09291 -3011.2596 0 115500 -3011.2605 -3011.2605 2.0171197 82.4153 -28.742267 -47.621675 -3011.2605 0 115600 -3011.2605 -3011.2605 -19.158826 -19.714221 -38.564455 0.80219661 -3011.2605 0 115700 -3011.2605 -3011.2605 1.225671 -2.922879 0.21668626 6.3832059 -3011.2605 0 115800 -3011.2605 -3011.2605 -0.25705441 -0.9243261 -0.52586767 0.67903055 -3011.2605 0 115900 -3011.2605 -3011.2605 0.00017119158 0.00051811188 -0.00026141735 0.00025688021 -3011.2605 0 116000 -3011.2605 -3011.2605 1.2277473e-05 -4.9916916e-05 -8.182385e-05 0.00016857319 -3011.2605 0 116056 -3011.2605 -3011.2605 -1.9084749e-07 2.4467601e-07 -7.8516789e-07 -3.20506e-08 -3011.2605 0 Loop time of 2.53316 on 1 procs for 732 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 = -3011.21412937 -3011.26051466 -3011.26051466 Force two-norm initial, final = 14.6334 1.21658e-09 Force max component initial, final = 14.0606 7.48033e-10 Final line search alpha, max atom move = 1 7.48033e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 73.45 Neigh | 0.40329 | 0.40329 | 0.40329 | 0.0 | 15.92 Comm | 0.061441 | 0.061441 | 0.061441 | 0.0 | 2.43 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.2068 | | | 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: 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 = 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 : 116056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116056 -3012.2486 -3012.2486 -5698.287 1317.1043 -64.272629 -18347.693 -3012.2486 0 116100 -3012.3181 -3012.3181 -1309.8269 -2054.4283 157.20317 -2032.2556 -3012.3181 0 116200 -3012.3221 -3012.3221 64.987073 64.228369 -19.634437 150.36729 -3012.3221 0 116300 -3012.3222 -3012.3222 22.231054 36.956529 -7.4139347 37.150567 -3012.3222 0 116400 -3012.3222 -3012.3222 -28.205917 -34.353527 -7.8439973 -42.420227 -3012.3222 0 116500 -3012.3222 -3012.3222 0.71479773 1.3212241 1.3780884 -0.55491937 -3012.3222 0 116600 -3012.3222 -3012.3222 -0.56960699 -0.49848816 -0.47973548 -0.73059732 -3012.3222 0 116700 -3012.3222 -3012.3222 0.065399884 0.13485683 0.018699713 0.042643112 -3012.3222 0 116800 -3012.3222 -3012.3222 0.0011999188 -0.0088283202 0.0019136083 0.010514468 -3012.3222 0 116862 -3012.3222 -3012.3222 0.00028870294 -0.0014948368 -0.0011076132 0.0034685588 -3012.3222 0 Loop time of 2.86291 on 1 procs for 806 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.24862197 -3012.32218625 -3012.32218625 Force two-norm initial, final = 18.2007 4.29251e-06 Force max component initial, final = 17.4794 3.30439e-06 Final line search alpha, max atom move = 1 3.30439e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.044 | 2.044 | 2.044 | 0.0 | 71.40 Neigh | 0.41571 | 0.41571 | 0.41571 | 0.0 | 14.52 Comm | 0.12065 | 0.12065 | 0.12065 | 0.0 | 4.21 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.03 Other | | 0.2814 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 216 Dangerous builds = 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 : 116862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116862 -3013.5248 -3013.5248 -6915.0411 1295.1333 -51.379016 -21988.878 -3013.5248 0 116900 -3013.6253 -3013.6253 -1630.472 426.91785 -3589.1479 -1729.186 -3013.6253 0 117000 -3013.6326 -3013.6326 22.301399 -120.36039 117.00746 70.257125 -3013.6326 0 117100 -3013.6327 -3013.6327 -13.204808 9.1536494 -27.400757 -21.367316 -3013.6327 0 117200 -3013.6327 -3013.6327 -12.267794 -38.376441 3.2722719 -1.6992125 -3013.6327 0 117300 -3013.6327 -3013.6327 -20.521115 -22.956346 -26.881064 -11.725936 -3013.6327 0 117400 -3013.6327 -3013.6327 0.17884411 -0.20662643 2.3488477 -1.605689 -3013.6327 0 117500 -3013.6327 -3013.6327 -0.86528961 -1.660941 -0.31778615 -0.61714171 -3013.6327 0 117600 -3013.6327 -3013.6327 -0.36164253 0.57904497 -0.47228973 -1.1916828 -3013.6327 0 117700 -3013.6327 -3013.6327 0.44841156 0.11016838 0.65224234 0.58282397 -3013.6327 0 117800 -3013.6327 -3013.6327 -0.026647768 0.03450603 -0.073188286 -0.041261049 -3013.6327 0 117900 -3013.6327 -3013.6327 0.0078997237 -0.0018696924 -0.0079425226 0.033511386 -3013.6327 0 118000 -3013.6327 -3013.6327 -0.00086973168 -0.0015779926 -0.00059033202 -0.00044087045 -3013.6327 0 118100 -3013.6327 -3013.6327 -7.139355e-05 -0.00043357368 0.00021583181 3.5612157e-06 -3013.6327 0 118200 -3013.6327 -3013.6327 -5.6073578e-06 -7.102292e-06 -9.3180246e-06 -4.0175693e-07 -3013.6327 0 118204 -3013.6327 -3013.6327 -5.2655239e-07 -2.2634549e-06 -1.1732008e-06 1.8569986e-06 -3013.6327 0 Loop time of 4.29282 on 1 procs for 1342 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 = -3013.52483034 -3013.6326962 -3013.6326962 Force two-norm initial, final = 21.7993 5.12159e-09 Force max component initial, final = 20.9411 2.15462e-09 Final line search alpha, max atom move = 1 2.15462e-09 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4052 | 3.4052 | 3.4052 | 0.0 | 79.32 Neigh | 0.41926 | 0.41926 | 0.41926 | 0.0 | 9.77 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 2.66 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.01 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.03 Other | | 0.3522 | | | 8.20 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 206 Dangerous builds = 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 : 118204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118204 -3015.0569 -3015.0569 -8083.9657 1231.9109 -17.042768 -25466.765 -3015.0569 0 118300 -3015.2039 -3015.2039 262.77704 26.946217 482.9372 278.44771 -3015.2039 0 118400 -3015.2051 -3015.2051 -398.38836 -247.46748 -326.87641 -620.82119 -3015.2051 0 118500 -3015.2052 -3015.2052 -1.4707142 127.05692 -133.84767 2.3786008 -3015.2052 0 118600 -3015.2052 -3015.2052 -1.419928 -2.7293661 5.9132291 -7.4436471 -3015.2052 0 118700 -3015.2052 -3015.2052 -2.3040552 -1.8423343 -4.1823632 -0.88746808 -3015.2052 0 118800 -3015.2052 -3015.2052 -0.0092516597 -0.018047863 -0.014401772 0.004694656 -3015.2052 0 118900 -3015.2052 -3015.2052 -0.0065515587 0.0044915946 -0.040227077 0.016080807 -3015.2052 0 119000 -3015.2052 -3015.2052 0.00032555455 0.00042690736 0.0004322616 0.0001174947 -3015.2052 0 119100 -3015.2052 -3015.2052 2.7865236e-06 1.1852534e-06 4.500935e-06 2.6733823e-06 -3015.2052 0 119200 -3015.2052 -3015.2052 -2.0302745e-07 -4.6564773e-07 -2.9615591e-07 1.5272128e-07 -3015.2052 0 119300 -3015.2052 -3015.2052 -1.028841e-09 -4.5395498e-08 -1.7526679e-08 5.9835655e-08 -3015.2052 0 119334 -3015.2052 -3015.2052 1.5308977e-08 -2.1192355e-08 5.4149874e-08 1.2969413e-08 -3015.2052 0 Loop time of 3.83373 on 1 procs for 1130 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 = -3015.056912 -3015.20520262 -3015.20520262 Force two-norm initial, final = 25.2447 6.32458e-11 Force max component initial, final = 24.2433 5.15265e-11 Final line search alpha, max atom move = 1 5.15265e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8996 | 2.8996 | 2.8996 | 0.0 | 75.63 Neigh | 0.43901 | 0.43901 | 0.43901 | 0.0 | 11.45 Comm | 0.11545 | 0.11545 | 0.11545 | 0.0 | 3.01 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.03 Other | | 0.3781 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 119334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119334 -3016.8536 -3016.8536 -9306.3921 855.10519 32.430549 -28806.712 -3016.8536 0 119400 -3017.0437 -3017.0437 273.24812 -121.70156 570.30068 371.14523 -3017.0437 0 119500 -3017.0482 -3017.0482 -6.2169721 -13.149173 17.42321 -22.924953 -3017.0482 0 119600 -3017.0482 -3017.0482 -111.03049 -189.75509 44.027135 -187.36351 -3017.0482 0 119700 -3017.0482 -3017.0482 -8.1010398 -16.078745 2.6073352 -10.831709 -3017.0482 0 119800 -3017.0482 -3017.0482 0.83401223 1.4286344 -0.19923426 1.2726366 -3017.0482 0 119900 -3017.0482 -3017.0482 -0.8456131 -1.1865044 -1.0526352 -0.29769961 -3017.0482 0 120000 -3017.0482 -3017.0482 -0.16913717 -0.1523754 -0.098946103 -0.25608999 -3017.0482 0 120052 -3017.0482 -3017.0482 0.0052148143 -0.021192522 0.036096713 0.00074025199 -3017.0482 0 Loop time of 2.63467 on 1 procs for 718 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 = -3016.85362419 -3017.04824836 -3017.04824836 Force two-norm initial, final = 28.5467 4.13193e-05 Force max component initial, final = 27.4097 3.43296e-05 Final line search alpha, max atom move = 1 3.43296e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7842 | 1.7842 | 1.7842 | 0.0 | 67.72 Neigh | 0.57146 | 0.57146 | 0.57146 | 0.0 | 21.69 Comm | 0.070401 | 0.070401 | 0.070401 | 0.0 | 2.67 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.03 Other | | 0.2076 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 242 Dangerous builds = 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 : 120052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120052 -3018.9167 -3018.9167 -10460.798 242.40963 167.10729 -31791.912 -3018.9167 0 120100 -3019.1485 -3019.1485 -166.4497 920.28118 -3294.7061 1875.0758 -3019.1485 0 120200 -3019.1585 -3019.1585 50.452941 157.23985 19.124706 -25.005732 -3019.1585 0 120300 -3019.1587 -3019.1587 -24.09683 -71.680064 124.46279 -125.07322 -3019.1587 0 120400 -3019.1587 -3019.1587 -4.9031518 -30.547365 -22.917987 38.755897 -3019.1587 0 120500 -3019.1587 -3019.1587 3.1612779 7.4962905 -0.50034491 2.4878883 -3019.1587 0 120600 -3019.1587 -3019.1587 3.7214407 3.4109693 3.2461849 4.5071677 -3019.1587 0 120700 -3019.1587 -3019.1587 0.20013547 0.29689469 0.14939071 0.15412102 -3019.1587 0 120800 -3019.1587 -3019.1587 -0.0031505197 0.0005840118 -0.0045722358 -0.0054633352 -3019.1587 0 120805 -3019.1587 -3019.1587 0.00072237728 0.01157065 0.039787139 -0.049190657 -3019.1587 0 Loop time of 2.74695 on 1 procs for 753 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 = -3018.91674778 -3019.15869594 -3019.15869594 Force two-norm initial, final = 31.5079 6.15936e-05 Force max component initial, final = 30.2337 4.6781e-05 Final line search alpha, max atom move = 1 4.6781e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9234 | 1.9234 | 1.9234 | 0.0 | 70.02 Neigh | 0.51615 | 0.51615 | 0.51615 | 0.0 | 18.79 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 4.87 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.03 Other | | 0.1727 | | | 6.29 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: 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 = 256 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120805 -3021.2207 -3021.2207 -11330.969 -512.98056 525.20178 -34005.128 -3021.2207 0 120900 -3021.5036 -3021.5036 -537.26451 -377.69754 -1084.0487 -150.04732 -3021.5036 0 121000 -3021.5048 -3021.5048 -57.326827 -12.870587 -133.46304 -25.646854 -3021.5048 0 121100 -3021.5049 -3021.5049 -4.8038651 -7.6515016 -4.1828159 -2.5772778 -3021.5049 0 121200 -3021.5049 -3021.5049 5.2118308 12.586828 -2.5132354 5.5618996 -3021.5049 0 121300 -3021.5049 -3021.5049 -2.6863381 -0.73076401 0.38271616 -7.7109663 -3021.5049 0 121400 -3021.5049 -3021.5049 0.5950885 0.96547258 -0.52000356 1.3397965 -3021.5049 0 121500 -3021.5049 -3021.5049 0.058555639 0.062284537 0.097093344 0.016289036 -3021.5049 0 121600 -3021.5049 -3021.5049 -0.0012397678 -0.005787728 0.013600552 -0.011532128 -3021.5049 0 121700 -3021.5049 -3021.5049 -5.2689093e-07 8.0915806e-06 -4.9012955e-07 -9.1821238e-06 -3021.5049 0 121800 -3021.5049 -3021.5049 -7.568594e-08 2.2561587e-06 -5.4452322e-07 -1.9386933e-06 -3021.5049 0 121865 -3021.5049 -3021.5049 -1.2365408e-07 -6.3522059e-08 -1.6137906e-07 -1.4606113e-07 -3021.5049 0 Loop time of 4.13143 on 1 procs for 1060 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.22071124 -3021.50489784 -3021.50489784 Force two-norm initial, final = 33.7317 3.22782e-10 Force max component initial, final = 32.3194 1.53293e-10 Final line search alpha, max atom move = 1 1.53293e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9723 | 2.9723 | 2.9723 | 0.0 | 71.94 Neigh | 0.60838 | 0.60838 | 0.60838 | 0.0 | 14.73 Comm | 0.15218 | 0.15218 | 0.15218 | 0.0 | 3.68 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.03 Other | | 0.397 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 281 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 : 121865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121865 -3023.7019 -3023.7019 -11905.34 -1685.8088 1048.3672 -35078.58 -3023.7019 0 121900 -3023.9849 -3023.9849 165.98578 -3.7544308 384.18716 117.52462 -3023.9849 0 122000 -3024.0118 -3024.0118 -19.266531 -63.917842 1.3934697 4.7247791 -3024.0118 0 122100 -3024.0125 -3024.0125 6.2305928 7.9757659 -6.3049853 17.020998 -3024.0125 0 122200 -3024.0125 -3024.0125 -3.4728464 -14.514321 3.828995 0.2667866 -3024.0125 0 122300 -3024.0125 -3024.0125 0.022605185 2.6970518 -3.9604267 1.3311904 -3024.0125 0 122400 -3024.0126 -3024.0126 -0.57209494 -0.46856962 -0.60864767 -0.63906752 -3024.0126 0 122485 -3024.0126 -3024.0126 0.79887545 1.1074015 0.88194263 0.40728226 -3024.0126 0 Loop time of 2.69751 on 1 procs for 620 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 = -3023.70190413 -3024.01255196 -3024.01255196 Force two-norm initial, final = 34.8676 0.00148458 Force max component initial, final = 33.3188 0.00105105 Final line search alpha, max atom move = 1 0.00105105 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 57.96 Neigh | 0.68248 | 0.68248 | 0.68248 | 0.0 | 25.30 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 5.71 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.03 Other | | 0.2964 | | | 10.99 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: 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 = 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 : 122485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122485 -3026.2332 -3026.2332 -11872.395 -3202.7239 1880.6326 -34295.093 -3026.2332 0 122500 -3026.4912 -3026.4912 -2364.5692 -2305.2168 -2745.0248 -2043.466 -3026.4912 0 122600 -3026.5333 -3026.5333 -198.4372 -225.58562 -183.93502 -185.79097 -3026.5333 0 122700 -3026.5344 -3026.5344 53.651563 81.270452 47.262355 32.421881 -3026.5344 0 122800 -3026.5344 -3026.5344 24.00976 100.36626 -165.05826 136.72128 -3026.5344 0 122900 -3026.5344 -3026.5344 4.4220047 5.8982999 6.1076901 1.2600241 -3026.5344 0 123000 -3026.5344 -3026.5344 3.6279273 2.829587 3.3376596 4.7165351 -3026.5344 0 123100 -3026.5344 -3026.5344 0.55521577 0.997781 -0.32230989 0.99017619 -3026.5344 0 123200 -3026.5344 -3026.5344 0.020648234 -0.03964481 0.10808337 -0.0064938593 -3026.5344 0 123300 -3026.5344 -3026.5344 0.005174781 0.0040792978 0.0083511435 0.0030939015 -3026.5344 0 123363 -3026.5344 -3026.5344 -8.0966522e-05 -0.00029904959 -6.9234639e-05 0.00012538466 -3026.5344 0 Loop time of 3.57737 on 1 procs for 878 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 = -3026.23315897 -3026.53444691 -3026.53444691 Force two-norm initial, final = 34.2518 3.28606e-07 Force max component initial, final = 32.554 2.83668e-07 Final line search alpha, max atom move = 1 2.83668e-07 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4496 | 2.4496 | 2.4496 | 0.0 | 68.47 Neigh | 0.68181 | 0.68181 | 0.68181 | 0.0 | 19.06 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 3.98 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.03 Other | | 0.3024 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 328 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 : 123363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123363 -3028.5921 -3028.5921 -11108.108 -5070.8465 2996.4613 -31249.94 -3028.5921 0 123400 -3028.8279 -3028.8279 1215.7049 1002.5677 1397.4753 1247.0719 -3028.8279 0 123500 -3028.8398 -3028.8398 -17.543131 -40.414006 -7.3730162 -4.8423694 -3028.8398 0 123600 -3028.8398 -3028.8398 -39.035797 -48.894803 -161.74 93.527411 -3028.8398 0 123700 -3028.8399 -3028.8399 0.19347253 0.26874133 1.7851073 -1.4734311 -3028.8399 0 123800 -3028.8399 -3028.8399 -0.33896896 -0.6914523 0.67955284 -1.0050074 -3028.8399 0 123900 -3028.8399 -3028.8399 1.1303113 0.96205588 1.1902602 1.2386177 -3028.8399 0 124000 -3028.8399 -3028.8399 -0.31409183 0.66797248 -0.92127333 -0.68897463 -3028.8399 0 124100 -3028.8399 -3028.8399 -0.018220217 1.0130475 -0.36053265 -0.70717547 -3028.8399 0 124200 -3028.8399 -3028.8399 0.00058961448 0.0019111118 -1.1563324e-05 -0.00013070504 -3028.8399 0 124300 -3028.8399 -3028.8399 3.0681872e-06 5.381904e-06 4.949171e-06 -1.1265133e-06 -3028.8399 0 124400 -3028.8399 -3028.8399 5.0401798e-09 4.3857229e-08 -4.2332355e-08 1.3595665e-08 -3028.8399 0 124405 -3028.8399 -3028.8399 3.1335747e-09 -2.4157952e-08 -8.6183877e-08 1.1974255e-07 -3028.8399 0 Loop time of 4.07484 on 1 procs for 1042 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 = -3028.59214469 -3028.8398629 -3028.8398629 Force two-norm initial, final = 31.5356 1.56162e-10 Force max component initial, final = 29.6457 1.13609e-10 Final line search alpha, max atom move = 1 1.13609e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8924 | 2.8924 | 2.8924 | 0.0 | 70.98 Neigh | 0.60948 | 0.60948 | 0.60948 | 0.0 | 14.96 Comm | 0.1542 | 0.1542 | 0.1542 | 0.0 | 3.78 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.03 Other | | 0.4172 | | | 10.24 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 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 : 124405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124405 -3030.4893 -3030.4893 -8766.7493 -6826.6534 4708.2191 -24181.814 -3030.4893 0 124500 -3030.6377 -3030.6377 197.57093 258.88317 83.48422 250.34539 -3030.6377 0 124600 -3030.6388 -3030.6388 -16.528477 -17.686532 -18.08773 -13.811169 -3030.6388 0 124700 -3030.6388 -3030.6388 -4.9492299 -7.1476861 13.600666 -21.30067 -3030.6388 0 124800 -3030.6388 -3030.6388 1.9064657 -4.4135473 -2.0011579 12.134102 -3030.6388 0 124900 -3030.6388 -3030.6388 -0.23866705 -0.13767221 -0.070502033 -0.50782691 -3030.6388 0 125000 -3030.6388 -3030.6388 -0.00014570466 0.00078846398 -0.011220225 0.009994647 -3030.6388 0 125100 -3030.6388 -3030.6388 0.0017052293 0.00068426019 0.003389262 0.0010421658 -3030.6388 0 125200 -3030.6388 -3030.6388 1.8454239e-06 4.762761e-06 -2.4262404e-07 1.0161348e-06 -3030.6388 0 125300 -3030.6388 -3030.6388 -2.7008006e-07 3.7908919e-07 -1.0399434e-06 -1.4938593e-07 -3030.6388 0 125316 -3030.6388 -3030.6388 1.9103817e-07 9.108739e-08 2.5177125e-07 2.3025588e-07 -3030.6388 0 Loop time of 3.56261 on 1 procs for 911 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 = -3030.48931568 -3030.6388436 -3030.6388436 Force two-norm initial, final = 25.3015 3.3774e-10 Force max component initial, final = 22.9284 2.3859e-10 Final line search alpha, max atom move = 1 2.3859e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5297 | 2.5297 | 2.5297 | 0.0 | 71.01 Neigh | 0.51959 | 0.51959 | 0.51959 | 0.0 | 14.58 Comm | 0.17126 | 0.17126 | 0.17126 | 0.0 | 4.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.03 Other | | 0.3406 | | | 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: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 246 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125316 -3031.6357 -3031.6357 -5469.1137 -8572.1435 6500.2795 -14335.477 -3031.6357 0 125400 -3031.6867 -3031.6867 -449.30256 -311.45778 -845.07255 -191.37736 -3031.6867 0 125500 -3031.6875 -3031.6875 27.499629 20.472837 4.194457 57.831592 -3031.6875 0 125600 -3031.6875 -3031.6875 9.4293121 17.574228 -7.3877986 18.101507 -3031.6875 0 125700 -3031.6875 -3031.6875 2.6963525 1.6885054 2.1965981 4.203954 -3031.6875 0 125800 -3031.6875 -3031.6875 1.1844196 1.0321677 0.53347796 1.9876132 -3031.6875 0 125900 -3031.6875 -3031.6875 0.40952473 0.0098759282 0.37262856 0.8460697 -3031.6875 0 126000 -3031.6875 -3031.6875 0.022340533 0.2686086 0.23809376 -0.43968076 -3031.6875 0 126100 -3031.6875 -3031.6875 0.01552738 0.094702493 -0.059312023 0.011191671 -3031.6875 0 126185 -3031.6875 -3031.6875 -0.0010443405 0.0057020915 -0.0069901026 -0.0018450103 -3031.6875 0 Loop time of 3.32932 on 1 procs for 869 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.6356574 -3031.68749796 -3031.68749796 Force two-norm initial, final = 17.5288 9.41443e-06 Force max component initial, final = 13.5871 6.62213e-06 Final line search alpha, max atom move = 1 6.62213e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4233 | 2.4233 | 2.4233 | 0.0 | 72.79 Neigh | 0.46938 | 0.46938 | 0.46938 | 0.0 | 14.10 Comm | 0.081251 | 0.081251 | 0.081251 | 0.0 | 2.44 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.03 Other | | 0.3541 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126185 -3031.9041 -3031.9041 -1136.3864 -8665.1305 8214.3306 -2958.3594 -3031.9041 0 126200 -3031.908 -3031.908 469.26698 -78.209415 -2.8061544 1488.8165 -3031.908 0 126300 -3031.9083 -3031.9083 -90.542454 -187.44266 73.251525 -157.43623 -3031.9083 0 126400 -3031.9083 -3031.9083 0.35119667 -4.5470944 2.0776559 3.5230286 -3031.9083 0 126500 -3031.9083 -3031.9083 -0.40274622 -0.33850299 -0.49646432 -0.37327136 -3031.9083 0 126600 -3031.9083 -3031.9083 0.041080255 -0.035837181 0.14661689 0.012461052 -3031.9083 0 126700 -3031.9083 -3031.9083 0.0002542322 6.1270202e-05 0.00076114333 -5.9716923e-05 -3031.9083 0 126800 -3031.9083 -3031.9083 4.0083209e-06 6.586912e-06 8.3037661e-06 -2.8657153e-06 -3031.9083 0 126877 -3031.9083 -3031.9083 -1.0910667e-07 -2.1238746e-07 -2.4087317e-07 1.2594062e-07 -3031.9083 0 Loop time of 2.61262 on 1 procs for 692 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 = -3031.90412751 -3031.9082959 -3031.9082959 Force two-norm initial, final = 11.6918 3.65097e-10 Force max component initial, final = 8.21092 2.28177e-10 Final line search alpha, max atom move = 1 2.28177e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9671 | 1.9671 | 1.9671 | 0.0 | 75.29 Neigh | 0.17296 | 0.17296 | 0.17296 | 0.0 | 6.62 Comm | 0.14102 | 0.14102 | 0.14102 | 0.0 | 5.40 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.04 Other | | 0.3303 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 111 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 : 126877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126877 -3031.3101 -3031.3101 3121.7195 591.64465 474.56719 8298.9466 -3031.3101 0 126900 -3031.3243 -3031.3243 81.503837 -3.7888467 -7.9828485 256.28321 -3031.3243 0 127000 -3031.3261 -3031.3261 -38.27613 -13.292783 -60.334973 -41.200636 -3031.3261 0 127100 -3031.3261 -3031.3261 -2.5496119 -1.5480513 -2.9576447 -3.1431396 -3031.3261 0 127200 -3031.3261 -3031.3261 8.3416721 -1.7068326 13.924673 12.807176 -3031.3261 0 127300 -3031.3261 -3031.3261 0.13213774 -1.2153351 0.34032137 1.271427 -3031.3261 0 127400 -3031.3261 -3031.3261 0.089252862 -0.6322795 0.0019308867 0.8981072 -3031.3261 0 127500 -3031.3261 -3031.3261 0.22804096 0.63764336 -0.47358997 0.5200695 -3031.3261 0 127600 -3031.3261 -3031.3261 0.00043707146 0.00073540101 0.00018168775 0.00039412562 -3031.3261 0 127700 -3031.3261 -3031.3261 -3.3788893e-05 -3.3343734e-05 2.1931588e-05 -8.9954532e-05 -3031.3261 0 127800 -3031.3261 -3031.3261 -4.0718671e-07 -2.4703928e-06 5.9499717e-07 6.5383548e-07 -3031.3261 0 127833 -3031.3261 -3031.3261 -3.9475389e-07 -1.4176166e-07 -2.5908764e-07 -7.8341236e-07 -3031.3261 0 Loop time of 3.59034 on 1 procs for 956 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 = -3031.31009302 -3031.32608571 -3031.32608571 Force two-norm initial, final = 8.30263 1.00405e-09 Force max component initial, final = 7.86358 7.42285e-10 Final line search alpha, max atom move = 1 7.42285e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7379 | 2.7379 | 2.7379 | 0.0 | 76.26 Neigh | 0.36059 | 0.36059 | 0.36059 | 0.0 | 10.04 Comm | 0.13701 | 0.13701 | 0.13701 | 0.0 | 3.82 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.03 Other | | 0.3533 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 127833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127833 -3030.7129 -3030.7129 3250.6597 -7728.5106 8736.2795 8744.2102 -3030.7129 0 127900 -3030.7316 -3030.7316 462.5973 638.49975 247.4231 501.86904 -3030.7316 0 128000 -3030.732 -3030.732 -13.168084 8.5762434 -44.719061 -3.361435 -3030.732 0 128100 -3030.732 -3030.732 1.8626148 11.386321 -6.6112365 0.81275996 -3030.732 0 128200 -3030.732 -3030.732 -3.15345 -7.6282967 -1.8988974 0.066844093 -3030.732 0 128300 -3030.732 -3030.732 3.8557201 0.72983109 8.0361734 2.8011557 -3030.732 0 128365 -3030.732 -3030.732 0.013053945 -0.49059139 0.13835796 0.39139527 -3030.732 0 Loop time of 2.15217 on 1 procs for 532 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 = -3030.71285244 -3030.73203124 -3030.73203124 Force two-norm initial, final = 14.0719 0.000623363 Force max component initial, final = 8.28646 0.000465087 Final line search alpha, max atom move = 1 0.000465087 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 67.92 Neigh | 0.44669 | 0.44669 | 0.44669 | 0.0 | 20.76 Comm | 0.043677 | 0.043677 | 0.043677 | 0.0 | 2.03 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.03 Other | | 0.1994 | | | 9.26 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: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 185 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128365 -3029.7148 -3029.7148 5494.8264 -6796.4068 8573.7922 14707.094 -3029.7148 0 128400 -3029.7593 -3029.7593 287.533 123.3786 418.16404 321.05636 -3029.7593 0 128500 -3029.7625 -3029.7625 478.63834 899.49909 513.07161 23.344314 -3029.7625 0 128600 -3029.7627 -3029.7627 -7.9448817 94.941754 -110.01669 -8.7597091 -3029.7627 0 128700 -3029.7627 -3029.7627 -0.041710538 44.699397 11.464258 -56.288787 -3029.7627 0 128800 -3029.7627 -3029.7627 -0.92245166 -1.913745 -0.9747089 0.12109895 -3029.7627 0 128900 -3029.7627 -3029.7627 -0.96653371 -1.5452149 -3.8322103 2.4778241 -3029.7627 0 129000 -3029.7627 -3029.7627 -0.27650076 -1.300321 0.65472727 -0.18390851 -3029.7627 0 129100 -3029.7627 -3029.7627 0.022651428 0.078316918 -0.035315741 0.024953107 -3029.7627 0 129200 -3029.7627 -3029.7627 0.0059220819 0.013764591 -0.014781611 0.018783266 -3029.7627 0 129300 -3029.7627 -3029.7627 0.0018549449 0.0014857458 0.0069620427 -0.0028829539 -3029.7627 0 129400 -3029.7627 -3029.7627 -4.4197595e-06 2.8689336e-05 6.8401325e-06 -4.8788747e-05 -3029.7627 0 129500 -3029.7627 -3029.7627 -7.7783299e-08 -7.7724054e-08 -7.8938413e-08 -7.6687429e-08 -3029.7627 0 129554 -3029.7627 -3029.7627 -1.2625811e-09 -3.6341259e-09 -2.9959277e-08 2.980566e-08 -3029.7627 0 Loop time of 4.42113 on 1 procs for 1189 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 = -3029.71477037 -3029.76269848 -3029.76269848 Force two-norm initial, final = 17.9279 6.26851e-11 Force max component initial, final = 13.939 2.83959e-11 Final line search alpha, max atom move = 1 2.83959e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2402 | 3.2402 | 3.2402 | 0.0 | 73.29 Neigh | 0.54609 | 0.54609 | 0.54609 | 0.0 | 12.35 Comm | 0.14167 | 0.14167 | 0.14167 | 0.0 | 3.20 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.03 Other | | 0.4914 | | | 11.11 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: 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 = 247 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 : 129554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129554 -3028.6039 -3028.6039 6269.5979 -5638.0347 7571.6808 16875.148 -3028.6039 0 129600 -3028.6613 -3028.6613 -21.702516 379.50098 -461.21021 16.601674 -3028.6613 0 129700 -3028.6647 -3028.6647 1.1192765 8.0759416 3.5760669 -8.294179 -3028.6647 0 129800 -3028.6648 -3028.6648 1.044924 -0.7198908 -0.54354739 4.3982101 -3028.6648 0 129900 -3028.6648 -3028.6648 0.7307578 1.3020168 3.6049352 -2.7146787 -3028.6648 0 130000 -3028.6648 -3028.6648 -0.90550443 -0.93404233 -0.88326529 -0.89920568 -3028.6648 0 130100 -3028.6648 -3028.6648 0.83779166 1.2391106 1.0581339 0.2161305 -3028.6648 0 130200 -3028.6648 -3028.6648 0.26951518 0.25238508 -0.10411582 0.6602763 -3028.6648 0 130300 -3028.6648 -3028.6648 0.17438184 0.35857076 0.14840184 0.016172917 -3028.6648 0 130400 -3028.6648 -3028.6648 0.0054129047 0.0088974534 0.0010938035 0.0062474572 -3028.6648 0 130500 -3028.6648 -3028.6648 0.0041398899 0.0046457071 0.0070442888 0.0007296736 -3028.6648 0 130600 -3028.6648 -3028.6648 9.3534417e-05 3.642469e-05 1.2187264e-05 0.0002319913 -3028.6648 0 130700 -3028.6648 -3028.6648 -1.0046639e-06 -3.756286e-07 -6.1985917e-07 -2.0185038e-06 -3028.6648 0 130755 -3028.6648 -3028.6648 3.2571282e-07 2.9998013e-07 8.753962e-07 -1.9823789e-07 -3028.6648 0 Loop time of 4.32133 on 1 procs for 1201 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 = -3028.60392723 -3028.66476671 -3028.66476671 Force two-norm initial, final = 19.0122 9.00976e-10 Force max component initial, final = 15.9972 8.29965e-10 Final line search alpha, max atom move = 1 8.29965e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2438 | 3.2438 | 3.2438 | 0.0 | 75.06 Neigh | 0.44351 | 0.44351 | 0.44351 | 0.0 | 10.26 Comm | 0.16436 | 0.16436 | 0.16436 | 0.0 | 3.80 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.01 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.03 Other | | 0.4679 | | | 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: 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 = 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 : 130755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130755 -3027.5584 -3027.5584 5950.2648 -4655.032 6330.4374 16175.389 -3027.5584 0 130800 -3027.6117 -3027.6117 -598.93089 -209.64053 -622.29906 -964.85306 -3027.6117 0 130900 -3027.6139 -3027.6139 184.05749 416.99006 93.643248 41.539165 -3027.6139 0 131000 -3027.6139 -3027.6139 8.5964086 12.683062 -0.49325518 13.59942 -3027.6139 0 131100 -3027.6139 -3027.6139 -3.4344742 -3.6113248 0.84067611 -7.532774 -3027.6139 0 131200 -3027.6139 -3027.6139 0.65254981 0.72642516 0.63015434 0.60106993 -3027.6139 0 131300 -3027.6139 -3027.6139 0.0165202 0.12185734 0.0034296438 -0.075726387 -3027.6139 0 131400 -3027.6139 -3027.6139 -0.0019024995 -0.0014951024 0.015000673 -0.019213069 -3027.6139 0 131500 -3027.6139 -3027.6139 -1.6920523e-05 3.9510548e-06 -9.5546969e-05 4.0834344e-05 -3027.6139 0 131600 -3027.6139 -3027.6139 -2.3218381e-07 -1.716966e-07 -2.8802076e-07 -2.3683406e-07 -3027.6139 0 131643 -3027.6139 -3027.6139 -1.3285959e-08 9.3642809e-08 2.0676896e-09 -1.3556838e-07 -3027.6139 0 Loop time of 3.44203 on 1 procs for 888 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.55842451 -3027.61394531 -3027.61394531 Force two-norm initial, final = 17.7219 2.57369e-10 Force max component initial, final = 15.3376 1.2854e-10 Final line search alpha, max atom move = 1 1.2854e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5383 | 2.5383 | 2.5383 | 0.0 | 73.74 Neigh | 0.45369 | 0.45369 | 0.45369 | 0.0 | 13.18 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 2.98 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.03 Other | | 0.346 | | | 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: 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 = 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 : 131643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131643 -3026.679 -3026.679 5114.2662 -3463.8913 5067.3549 13739.335 -3026.679 0 131700 -3026.7184 -3026.7184 -188.75853 -25.228016 25.349349 -566.39693 -3026.7184 0 131800 -3026.7193 -3026.7193 -52.661748 -40.358973 24.263181 -141.88945 -3026.7193 0 131900 -3026.7194 -3026.7194 7.9045684 2.838011 8.8000131 12.075681 -3026.7194 0 132000 -3026.7194 -3026.7194 4.7414541 3.4106067 7.3743836 3.4393718 -3026.7194 0 132100 -3026.7194 -3026.7194 -0.27330828 -0.49582513 -0.39100191 0.066902207 -3026.7194 0 132200 -3026.7194 -3026.7194 -0.27574735 -1.2871135 1.2586574 -0.79878595 -3026.7194 0 132300 -3026.7194 -3026.7194 0.015031979 0.12834841 -0.10161724 0.018364767 -3026.7194 0 132400 -3026.7194 -3026.7194 5.8041131e-05 3.4462119e-05 2.1592382e-05 0.00011806889 -3026.7194 0 132500 -3026.7194 -3026.7194 4.5959403e-07 -1.0953574e-06 -1.6457269e-06 4.1198664e-06 -3026.7194 0 132586 -3026.7194 -3026.7194 5.5947943e-08 8.9238928e-08 4.010289e-08 3.8502012e-08 -3026.7194 0 Loop time of 3.66432 on 1 procs for 943 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 = -3026.67902683 -3026.71936979 -3026.71936979 Force two-norm initial, final = 14.8488 2.04535e-10 Force max component initial, final = 13.0308 8.46615e-11 Final line search alpha, max atom move = 1 8.46615e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7131 | 2.7131 | 2.7131 | 0.0 | 74.04 Neigh | 0.53295 | 0.53295 | 0.53295 | 0.0 | 14.54 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 4.41 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.03 Other | | 0.2552 | | | 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: 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 = 247 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132586 -3026.0182 -3026.0182 3788.2987 -2474.5317 3520.338 10319.09 -3026.0182 0 132600 -3026.0369 -3026.0369 159.16711 -266.24462 32.376153 711.36981 -3026.0369 0 132700 -3026.0412 -3026.0412 -18.826974 -77.752325 90.946255 -69.674851 -3026.0412 0 132800 -3026.0413 -3026.0413 18.645134 42.42934 11.36923 2.1368333 -3026.0413 0 132900 -3026.0413 -3026.0413 -2.878663 -1.6335856 -4.3508951 -2.6515084 -3026.0413 0 133000 -3026.0413 -3026.0413 -0.53588254 1.5660011 4.6005211 -7.7741699 -3026.0413 0 133100 -3026.0413 -3026.0413 -0.021326115 -0.029339537 -0.038836553 0.0041977465 -3026.0413 0 133200 -3026.0413 -3026.0413 9.2839099e-05 0.00016687039 2.0756144e-06 0.00010957129 -3026.0413 0 133251 -3026.0413 -3026.0413 -0.0002553355 -0.00044672328 -0.00019362534 -0.00012565789 -3026.0413 0 Loop time of 2.57667 on 1 procs for 665 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 = -3026.01822394 -3026.04129086 -3026.04129086 Force two-norm initial, final = 11.0443 5.18637e-07 Force max component initial, final = 9.78902 4.23865e-07 Final line search alpha, max atom move = 1 4.23865e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.933 | 1.933 | 1.933 | 0.0 | 75.02 Neigh | 0.35061 | 0.35061 | 0.35061 | 0.0 | 13.61 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 4.31 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.03 Other | | 0.1811 | | | 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 182 Dangerous builds = 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 : 133251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133251 -3025.6038 -3025.6038 2333.0268 -1575.0159 2093.8169 6480.2795 -3025.6038 0 133300 -3025.6126 -3025.6126 -1142.438 -513.41589 -2064.5307 -849.36738 -3025.6126 0 133400 -3025.613 -3025.613 -11.339822 -15.748945 -28.320923 10.050401 -3025.613 0 133500 -3025.6131 -3025.6131 -11.850137 3.7688883 -23.520175 -15.799126 -3025.6131 0 133600 -3025.6131 -3025.6131 0.24112629 0.13284599 0.37669236 0.21384054 -3025.6131 0 133700 -3025.6131 -3025.6131 -0.56536143 -1.6317001 0.48708212 -0.55146634 -3025.6131 0 133720 -3025.6131 -3025.6131 -0.092372592 -0.32690726 0.053521996 -0.0037325078 -3025.6131 0 Loop time of 1.95495 on 1 procs for 469 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 = -3025.6038282 -3025.61305364 -3025.61305364 Force two-norm initial, final = 6.90772 0.000373594 Force max component initial, final = 6.14838 0.000310205 Final line search alpha, max atom move = 1 0.000310205 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 73.71 Neigh | 0.2983 | 0.2983 | 0.2983 | 0.0 | 15.26 Comm | 0.064198 | 0.064198 | 0.064198 | 0.0 | 3.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.03 Other | | 0.1508 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 133720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133720 -3025.4491 -3025.4491 1040.9221 -527.15297 1025.2655 2624.6538 -3025.4491 0 133800 -3025.4506 -3025.4506 -12.932504 -8.4865813 -8.8564699 -21.454462 -3025.4506 0 133900 -3025.4506 -3025.4506 2.5265909 0.52525643 4.5070029 2.5475134 -3025.4506 0 134000 -3025.4506 -3025.4506 7.1963349 5.7372883 -2.2973091 18.149025 -3025.4506 0 134100 -3025.4506 -3025.4506 0.068742527 -0.074051078 0.10962355 0.17065511 -3025.4506 0 134200 -3025.4506 -3025.4506 0.02440535 0.036676961 0.023670201 0.012868888 -3025.4506 0 134218 -3025.4506 -3025.4506 0.029018789 0.044673923 -0.013909042 0.056291487 -3025.4506 0 Loop time of 1.9419 on 1 procs for 498 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 = -3025.44914713 -3025.45059258 -3025.45059258 Force two-norm initial, final = 2.82158 6.97434e-05 Force max component initial, final = 2.49048 5.34138e-05 Final line search alpha, max atom move = 1 5.34138e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3601 | 1.3601 | 1.3601 | 0.0 | 70.04 Neigh | 0.30025 | 0.30025 | 0.30025 | 0.0 | 15.46 Comm | 0.097469 | 0.097469 | 0.097469 | 0.0 | 5.02 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.03 Other | | 0.1833 | | | 9.44 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: 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 = 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 : 134218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134218 -3025.5555 -3025.5555 -605.40134 250.58427 -520.0831 -1546.7052 -3025.5555 0 134300 -3025.556 -3025.556 -124.65275 -117.47308 -209.33868 -47.146509 -3025.556 0 134400 -3025.556 -3025.556 -2.4971266 -3.4659719 -5.3056412 1.2802332 -3025.556 0 134500 -3025.556 -3025.556 2.1844277 2.9860126 5.8219599 -2.2546894 -3025.556 0 134600 -3025.556 -3025.556 -0.10037156 0.089144166 -0.51798643 0.12772758 -3025.556 0 134639 -3025.556 -3025.556 0.075923305 0.081857498 0.053659989 0.092252427 -3025.556 0 Loop time of 1.62983 on 1 procs for 421 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 = -3025.55548573 -3025.5560012 -3025.5560012 Force two-norm initial, final = 1.62824 0.000147935 Force max component initial, final = 1.4677 8.75405e-05 Final line search alpha, max atom move = 1 8.75405e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 71.46 Neigh | 0.25247 | 0.25247 | 0.25247 | 0.0 | 15.49 Comm | 0.047385 | 0.047385 | 0.047385 | 0.0 | 2.91 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.03 Other | | 0.1646 | | | 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: 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 = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134639 -3025.9216 -3025.9216 -2020.9459 1220.643 -1809.1113 -5474.3693 -3025.9216 0 134700 -3025.928 -3025.928 69.625084 126.18845 51.125833 31.560973 -3025.928 0 134800 -3025.9282 -3025.9282 -2.1722723 -4.0805023 -5.4914062 3.0550917 -3025.9282 0 134900 -3025.9282 -3025.9282 -7.2416695 -9.9970201 -9.0560452 -2.6719433 -3025.9282 0 135000 -3025.9282 -3025.9282 -0.18817494 0.64391067 -0.68313946 -0.52529603 -3025.9282 0 135100 -3025.9282 -3025.9282 0.075081316 0.069649138 0.040462268 0.11513254 -3025.9282 0 135181 -3025.9282 -3025.9282 -0.0027384983 -0.0035231715 -0.0023933173 -0.0022990062 -3025.9282 0 Loop time of 2.03726 on 1 procs for 542 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 = -3025.92157757 -3025.92820875 -3025.92820875 Force two-norm initial, final = 5.81268 6.55301e-06 Force max component initial, final = 5.19461 3.34275e-06 Final line search alpha, max atom move = 1 3.34275e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 73.22 Neigh | 0.27034 | 0.27034 | 0.27034 | 0.0 | 13.27 Comm | 0.091559 | 0.091559 | 0.091559 | 0.0 | 4.49 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.03 Other | | 0.183 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 120 Dangerous builds = 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 : 135181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135181 -3026.5365 -3026.5365 -3200.5005 2323.8486 -3033.1064 -8892.2436 -3026.5365 0 135200 -3026.5526 -3026.5526 -2054.8383 -1683.8849 -2575.5462 -1905.0837 -3026.5526 0 135300 -3026.5549 -3026.5549 -37.124424 -48.577254 -87.561956 24.765936 -3026.5549 0 135400 -3026.5549 -3026.5549 0.93465811 -19.81286 35.040244 -12.423409 -3026.5549 0 135500 -3026.555 -3026.555 -18.707074 -14.837268 -21.266383 -20.017569 -3026.555 0 135600 -3026.555 -3026.555 -0.48584918 -0.78787594 -1.0628032 0.39313156 -3026.555 0 135700 -3026.555 -3026.555 0.09527133 0.09868418 0.051998262 0.13513155 -3026.555 0 135800 -3026.555 -3026.555 0.033876369 0.07396366 -0.0042506297 0.031916077 -3026.555 0 135900 -3026.555 -3026.555 -0.038007622 -0.027271678 -0.038464596 -0.048286591 -3026.555 0 136000 -3026.555 -3026.555 0.00034848109 0.00069144616 0.00062627808 -0.00027228098 -3026.555 0 136061 -3026.555 -3026.555 1.3113778e-06 -1.8783718e-06 7.1438539e-06 -1.3313485e-06 -3026.555 0 Loop time of 3.43343 on 1 procs for 880 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 = -3026.53653871 -3026.5549525 -3026.5549525 Force two-norm initial, final = 9.5551 1.73636e-08 Force max component initial, final = 8.43707 6.77737e-09 Final line search alpha, max atom move = 1 6.77737e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4513 | 2.4513 | 2.4513 | 0.0 | 71.40 Neigh | 0.44018 | 0.44018 | 0.44018 | 0.0 | 12.82 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 4.64 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.03 Other | | 0.3812 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 180 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136061 -3027.3755 -3027.3755 -4480.9227 2959.9389 -4314.2745 -12088.432 -3027.3755 0 136100 -3027.4072 -3027.4072 254.69287 40.09917 489.46763 234.51181 -3027.4072 0 136200 -3027.4097 -3027.4097 -149.17953 41.202325 -182.02888 -306.71203 -3027.4097 0 136300 -3027.4097 -3027.4097 15.52825 23.891881 0.71177858 21.98109 -3027.4097 0 136400 -3027.4097 -3027.4097 -1.1807876 -4.3411169 1.0139069 -0.2151527 -3027.4097 0 136482 -3027.4097 -3027.4097 0.19414166 2.8411719 -1.0943672 -1.1643797 -3027.4097 0 Loop time of 1.95105 on 1 procs for 421 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 = -3027.37550519 -3027.40973034 -3027.40973034 Force two-norm initial, final = 12.9958 0.00310828 Force max component initial, final = 11.468 0.00269463 Final line search alpha, max atom move = 1 0.00269463 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2864 | 1.2864 | 1.2864 | 0.0 | 65.93 Neigh | 0.43711 | 0.43711 | 0.43711 | 0.0 | 22.40 Comm | 0.040323 | 0.040323 | 0.040323 | 0.0 | 2.07 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.012763 | 0.012763 | 0.012763 | 0.0 | 0.65 Other | | 0.1744 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 212 Dangerous builds = 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 : 136482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136482 -3028.3895 -3028.3895 -5225.5193 4009.2699 -5474.1538 -14211.674 -3028.3895 0 136500 -3028.4316 -3028.4316 -759.17258 306.35284 152.08182 -2735.9524 -3028.4316 0 136600 -3028.4382 -3028.4382 -49.805336 30.615265 -99.744575 -80.286699 -3028.4382 0 136700 -3028.4384 -3028.4384 46.077493 67.016097 33.863375 37.353008 -3028.4384 0 136800 -3028.4384 -3028.4384 7.3968196 25.050895 -17.14675 14.286313 -3028.4384 0 136900 -3028.4384 -3028.4384 -0.48898693 -5.7106061 1.777446 2.4661993 -3028.4384 0 137000 -3028.4384 -3028.4384 -1.073905 -2.3969098 -1.0698251 0.24501984 -3028.4384 0 137100 -3028.4384 -3028.4384 0.052614276 0.039282701 0.09481909 0.023741035 -3028.4384 0 137200 -3028.4384 -3028.4384 -0.12704002 -0.079861216 -0.22618977 -0.075069072 -3028.4384 0 137300 -3028.4384 -3028.4384 -0.00020328687 -0.0006374651 -7.6128395e-05 0.00010373289 -3028.4384 0 137315 -3028.4384 -3028.4384 -0.0015716978 0.00012871481 -0.002830608 -0.0020132001 -3028.4384 0 Loop time of 3.20954 on 1 procs for 833 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 = -3028.38952794 -3028.43841428 -3028.43841428 Force two-norm initial, final = 15.5316 3.30658e-06 Force max component initial, final = 13.4796 2.68435e-06 Final line search alpha, max atom move = 1 2.68435e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2598 | 2.2598 | 2.2598 | 0.0 | 70.41 Neigh | 0.56323 | 0.56323 | 0.56323 | 0.0 | 17.55 Comm | 0.11308 | 0.11308 | 0.11308 | 0.0 | 3.52 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.03 Other | | 0.2722 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 137315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137315 -3029.4896 -3029.4896 -5686.4828 4910.2887 -6600.7147 -15369.022 -3029.4896 0 137400 -3029.5455 -3029.5455 -228.7109 -406.47316 -414.61634 134.9568 -3029.5455 0 137500 -3029.5466 -3029.5466 11.874008 51.684801 -108.36347 92.300688 -3029.5466 0 137600 -3029.5466 -3029.5466 -21.612051 1.7658294 -27.636032 -38.965949 -3029.5466 0 137700 -3029.5466 -3029.5466 1.1415017 1.2556847 0.97853039 1.19029 -3029.5466 0 137800 -3029.5466 -3029.5466 -2.7171237 -3.6497806 -1.6492248 -2.8523659 -3029.5466 0 137900 -3029.5466 -3029.5466 -0.2727907 -0.092648228 0.046060214 -0.77178408 -3029.5466 0 138000 -3029.5466 -3029.5466 0.29098261 0.77327568 -0.2472562 0.34692834 -3029.5466 0 138100 -3029.5466 -3029.5466 0.01327041 -0.11974694 -0.075558863 0.23511704 -3029.5466 0 138200 -3029.5466 -3029.5466 0.040079819 0.00310291 -0.010706983 0.12784353 -3029.5466 0 138300 -3029.5466 -3029.5466 0.01072785 0.0049067788 -0.0067145699 0.03399134 -3029.5466 0 138400 -3029.5466 -3029.5466 0.0079425948 -0.025127496 0.021338774 0.027616506 -3029.5466 0 138500 -3029.5466 -3029.5466 0.0011640335 0.00089880421 0.00091744323 0.0016758531 -3029.5466 0 138600 -3029.5466 -3029.5466 0.00045171819 0.00045667179 0.00037901147 0.00051947132 -3029.5466 0 138700 -3029.5466 -3029.5466 7.7154118e-05 0.00023812323 0.00012688547 -0.00013354634 -3029.5466 0 138725 -3029.5466 -3029.5466 -2.4752498e-06 -0.00010581982 4.384623e-05 5.4547836e-05 -3029.5466 0 Loop time of 5.2098 on 1 procs for 1410 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 = -3029.48955697 -3029.54662169 -3029.54662169 Force two-norm initial, final = 17.1491 1.2732e-07 Force max component initial, final = 14.574 1.00305e-07 Final line search alpha, max atom move = 1 1.00305e-07 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8342 | 3.8342 | 3.8342 | 0.0 | 73.60 Neigh | 0.67205 | 0.67205 | 0.67205 | 0.0 | 12.90 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 2.49 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.03 Other | | 0.5718 | | | 10.97 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 254 Dangerous builds = 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 : 138725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138725 -3030.5266 -3030.5266 -5124.7416 6107.0027 -7510.7245 -13970.503 -3030.5266 0 138800 -3030.5747 -3030.5747 272.29056 114.71848 -99.820795 801.974 -3030.5747 0 138900 -3030.5758 -3030.5758 -18.937771 -26.462245 -25.785998 -4.5650683 -3030.5758 0 139000 -3030.5758 -3030.5758 -5.8653051 2.5241448 -0.43872752 -19.681333 -3030.5758 0 139100 -3030.5758 -3030.5758 -0.81310951 -1.4165988 -1.2350823 0.21235257 -3030.5758 0 139200 -3030.5758 -3030.5758 1.2010706 8.5168423 -2.1608907 -2.7527396 -3030.5758 0 139300 -3030.5758 -3030.5758 -0.05182354 -0.40654634 -0.44623988 0.6973156 -3030.5758 0 139400 -3030.5758 -3030.5758 0.089590192 0.028011351 0.041694364 0.19906486 -3030.5758 0 139500 -3030.5758 -3030.5758 -0.05868824 -0.046550659 -0.069810895 -0.059703166 -3030.5758 0 139600 -3030.5758 -3030.5758 0.00012152985 0.00053647661 0.00041635403 -0.00058824109 -3030.5758 0 139700 -3030.5758 -3030.5758 3.5832588e-06 6.7922983e-06 4.4839819e-06 -5.2650379e-07 -3030.5758 0 139747 -3030.5758 -3030.5758 4.3176177e-07 1.9600898e-07 9.0961221e-07 1.8966411e-07 -3030.5758 0 Loop time of 3.9234 on 1 procs for 1022 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 = -3030.52664589 -3030.57583225 -3030.57583225 Force two-norm initial, final = 16.6627 1.11601e-09 Force max component initial, final = 13.2445 8.62283e-10 Final line search alpha, max atom move = 1 8.62283e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9204 | 2.9204 | 2.9204 | 0.0 | 74.44 Neigh | 0.52281 | 0.52281 | 0.52281 | 0.0 | 13.33 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 3.00 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.03 Other | | 0.361 | | | 9.20 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: 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 = 217 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139747 -3031.2674 -3031.2674 -3597.4941 7113.611 -8078.7759 -9827.3175 -3031.2674 0 139800 -3031.292 -3031.292 343.02478 139.38596 567.88192 321.80646 -3031.292 0 139900 -3031.2928 -3031.2928 64.011658 -105.73559 103.95566 193.8149 -3031.2928 0 140000 -3031.2928 -3031.2928 -8.7477277 1.246084 -31.66739 4.1781234 -3031.2928 0 140100 -3031.2928 -3031.2928 -0.3530532 -1.036444 1.9143596 -1.9370752 -3031.2928 0 140200 -3031.2928 -3031.2928 0.16140291 0.33608727 -0.15842596 0.30654741 -3031.2928 0 140300 -3031.2928 -3031.2928 0.23830687 0.049466982 0.39360278 0.27185085 -3031.2928 0 140400 -3031.2928 -3031.2928 0.080669506 0.11677231 0.099198656 0.02603755 -3031.2928 0 140500 -3031.2928 -3031.2928 0.0013953769 -0.0018460002 -0.083071345 0.089103476 -3031.2928 0 140600 -3031.2928 -3031.2928 5.3322307e-05 0.0026724317 0.001845164 -0.0043576288 -3031.2928 0 140700 -3031.2928 -3031.2928 -2.4205059e-06 -2.0935699e-07 -1.5823147e-06 -5.4698461e-06 -3031.2928 0 140800 -3031.2928 -3031.2928 -6.6490088e-07 -4.5564531e-07 -2.1972362e-07 -1.3193337e-06 -3031.2928 0 140852 -3031.2928 -3031.2928 -1.6021503e-07 -2.5962931e-07 -6.048156e-08 -1.6053424e-07 -3031.2928 0 Loop time of 3.97009 on 1 procs for 1105 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 = -3031.26740931 -3031.29277158 -3031.29277158 Force two-norm initial, final = 14.1386 3.22475e-10 Force max component initial, final = 9.31459 2.45986e-10 Final line search alpha, max atom move = 1 2.45986e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0659 | 3.0659 | 3.0659 | 0.0 | 77.22 Neigh | 0.33053 | 0.33053 | 0.33053 | 0.0 | 8.33 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 3.90 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.03 Other | | 0.4172 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 131 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 : 140852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140852 -3031.4239 -3031.4239 -642.47386 8055.5111 -8032.4732 -1950.4595 -3031.4239 0 140900 -3031.4266 -3031.4266 -102.18054 2.1517653 -40.910746 -267.78264 -3031.4266 0 141000 -3031.4267 -3031.4267 0.31211435 -2.8328765 -0.055403877 3.8246234 -3031.4267 0 141100 -3031.4267 -3031.4267 -3.2179481 -7.6688798 -2.8195982 0.83463364 -3031.4267 0 141200 -3031.4267 -3031.4267 2.1282808 2.8795249 3.0282231 0.47709458 -3031.4267 0 141300 -3031.4267 -3031.4267 0.023618143 -0.0086922331 0.13004658 -0.050499916 -3031.4267 0 141400 -3031.4267 -3031.4267 -0.011386953 -0.019169845 -0.033882657 0.018891642 -3031.4267 0 141500 -3031.4267 -3031.4267 -0.0050374456 0.00088707144 -0.0062434138 -0.0097559945 -3031.4267 0 141600 -3031.4267 -3031.4267 -5.7525652e-06 4.5526371e-05 4.0067057e-05 -0.00010285112 -3031.4267 0 141700 -3031.4267 -3031.4267 -1.4739291e-07 -2.3650818e-07 -3.2155703e-08 -1.7351486e-07 -3031.4267 0 141739 -3031.4267 -3031.4267 1.5373422e-08 2.9418465e-08 4.2578936e-08 -2.5877134e-08 -3031.4267 0 Loop time of 3.18795 on 1 procs for 887 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 = -3031.42385951 -3031.42667051 -3031.42667051 Force two-norm initial, final = 10.9546 6.60598e-11 Force max component initial, final = 7.6341 4.03601e-11 Final line search alpha, max atom move = 1 4.03601e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5394 | 2.5394 | 2.5394 | 0.0 | 79.66 Neigh | 0.19054 | 0.19054 | 0.19054 | 0.0 | 5.98 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 4.22 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.03 Other | | 0.322 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 92 Dangerous builds = 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 : 141739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141739 -3030.7489 -3030.7489 3553.0221 8477.4113 -7239.1439 9420.799 -3030.7489 0 141800 -3030.7701 -3030.7701 -37.08522 313.25101 -215.23042 -209.27624 -3030.7701 0 141900 -3030.7706 -3030.7706 11.288496 4.5208105 21.361125 7.9835519 -3030.7706 0 142000 -3030.7707 -3030.7707 18.525055 22.915454 -0.58683799 33.246548 -3030.7707 0 142100 -3030.7707 -3030.7707 1.8648143 -7.1908238 1.6907709 11.094496 -3030.7707 0 142200 -3030.7707 -3030.7707 0.17908187 0.37944269 0.16127543 -0.0034725172 -3030.7707 0 142253 -3030.7707 -3030.7707 -0.071141204 0.086756558 -0.37411468 0.073934511 -3030.7707 0 Loop time of 2.12224 on 1 procs for 514 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 = -3030.74888929 -3030.77065572 -3030.77065572 Force two-norm initial, final = 14.1319 0.000407116 Force max component initial, final = 8.92773 0.000354665 Final line search alpha, max atom move = 1 0.000354665 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 70.11 Neigh | 0.40934 | 0.40934 | 0.40934 | 0.0 | 19.29 Comm | 0.089179 | 0.089179 | 0.089179 | 0.0 | 4.20 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.03 Other | | 0.135 | | | 6.36 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 180 Dangerous builds = 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 : 142253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142253 -3029.1956 -3029.1956 8137.9961 7951.4406 -5852.9006 22315.448 -3029.1956 0 142300 -3029.2997 -3029.2997 188.16212 675.59249 -17.061714 -94.044422 -3029.2997 0 142400 -3029.3039 -3029.3039 -688.09896 -614.41773 -378.6037 -1071.2754 -3029.3039 0 142500 -3029.304 -3029.304 -27.583094 -149.76672 11.494258 55.523179 -3029.304 0 142600 -3029.304 -3029.304 -2.1496137 -0.8836328 -2.8314025 -2.7338057 -3029.304 0 142700 -3029.304 -3029.304 -0.51165425 -2.3182333 -3.696053 4.4793236 -3029.304 0 142800 -3029.304 -3029.304 -1.7370998 -1.3101367 -2.2024543 -1.6987084 -3029.304 0 142900 -3029.304 -3029.304 1.6465922 0.53013404 0.85079392 3.5588486 -3029.304 0 143000 -3029.304 -3029.304 -0.85816858 -1.8621781 -1.325343 0.61301541 -3029.304 0 143005 -3029.304 -3029.304 0.42957601 -0.12228704 0.61453383 0.79648123 -3029.304 0 Loop time of 3.13963 on 1 procs for 752 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 = -3029.19557505 -3029.30402444 -3029.30402444 Force two-norm initial, final = 24.1176 0.000978962 Force max component initial, final = 21.1504 0.000754828 Final line search alpha, max atom move = 1 0.000754828 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9671 | 1.9671 | 1.9671 | 0.0 | 62.65 Neigh | 0.57104 | 0.57104 | 0.57104 | 0.0 | 18.19 Comm | 0.24877 | 0.24877 | 0.24877 | 0.0 | 7.92 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.03 Other | | 0.3515 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 251 Dangerous builds = 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 : 143005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143005 -3026.9874 -3026.9874 12020.743 6612.9136 -4155.9468 33605.263 -3026.9874 0 143100 -3027.2157 -3027.2157 -663.12649 -832.28483 -834.32645 -322.76817 -3027.2157 0 143200 -3027.2164 -3027.2164 62.328451 239.81991 -96.780218 43.945658 -3027.2164 0 143300 -3027.2164 -3027.2164 5.9490518 6.696676 4.0851987 7.0652807 -3027.2164 0 143400 -3027.2164 -3027.2164 -3.4729294 -3.4710049 -8.0972009 1.1494176 -3027.2164 0 143500 -3027.2164 -3027.2164 -0.12146453 0.25672703 -1.0258647 0.40474409 -3027.2164 0 143600 -3027.2164 -3027.2164 0.0050988794 0.00073836556 0.00099794225 0.01356033 -3027.2164 0 143700 -3027.2164 -3027.2164 0.00014661462 3.0026711e-05 0.00043331447 -2.3497308e-05 -3027.2164 0 143800 -3027.2164 -3027.2164 1.5632777e-07 -7.8954505e-08 -3.1766699e-07 8.6560481e-07 -3027.2164 0 143900 -3027.2164 -3027.2164 -4.3046995e-08 -1.358803e-08 -8.2479156e-08 -3.3073798e-08 -3027.2164 0 143991 -3027.2164 -3027.2164 -1.1903359e-08 -1.0676897e-08 -1.029795e-07 7.7946318e-08 -3027.2164 0 Loop time of 3.92848 on 1 procs for 986 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 = -3026.98736703 -3027.21642453 -3027.21642453 Force two-norm initial, final = 34.2623 1.39995e-10 Force max component initial, final = 31.8607 9.76874e-11 Final line search alpha, max atom move = 1 9.76874e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6708 | 2.6708 | 2.6708 | 0.0 | 67.98 Neigh | 0.65177 | 0.65177 | 0.65177 | 0.0 | 16.59 Comm | 0.22071 | 0.22071 | 0.22071 | 0.0 | 5.62 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.03 Other | | 0.3837 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 143991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143991 -3024.4743 -3024.4743 14398.466 4658.3117 -2641.5033 41178.59 -3024.4743 0 144000 -3024.7255 -3024.7255 -10453.773 -26016.05 6661.0487 -12006.319 -3024.7255 0 144100 -3024.7964 -3024.7964 -376.06355 41.793974 -660.16131 -509.82332 -3024.7964 0 144200 -3024.797 -3024.797 -113.76429 -116.30531 -165.13039 -59.857179 -3024.797 0 144300 -3024.797 -3024.797 20.917639 -21.506969 54.862388 29.397497 -3024.797 0 144400 -3024.797 -3024.797 -0.68263035 -0.83636133 -0.51592006 -0.69560967 -3024.797 0 144500 -3024.797 -3024.797 -0.10357621 -2.0123491 -0.76151305 2.4631335 -3024.797 0 144600 -3024.797 -3024.797 0.2579598 0.31211177 -0.63520296 1.0969706 -3024.797 0 144700 -3024.797 -3024.797 0.00085678958 0.0013511891 -0.002964125 0.0041833046 -3024.797 0 144778 -3024.797 -3024.797 -0.018350916 -0.033772271 -0.013766183 -0.0075142935 -3024.797 0 Loop time of 3.15648 on 1 procs for 787 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 = -3024.47425152 -3024.79702213 -3024.79702213 Force two-norm initial, final = 41.2485 3.53859e-05 Force max component initial, final = 39.0589 3.2055e-05 Final line search alpha, max atom move = 1 3.2055e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0738 | 2.0738 | 2.0738 | 0.0 | 65.70 Neigh | 0.60684 | 0.60684 | 0.60684 | 0.0 | 19.23 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 4.25 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.03 Other | | 0.3405 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 238 Dangerous builds = 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 : 144778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144778 -3021.9509 -3021.9509 14988.997 2635.3396 -1520.1856 43851.837 -3021.9509 0 144800 -3022.2689 -3022.2689 -4206.4103 -907.30743 -6507.233 -5204.6903 -3022.2689 0 144900 -3022.3057 -3022.3057 184.63325 151.64776 407.10744 -4.8554554 -3022.3057 0 145000 -3022.3068 -3022.3068 -145.50069 -19.870385 -482.8141 66.182423 -3022.3068 0 145100 -3022.3068 -3022.3068 84.923867 164.44319 98.793379 -8.4649687 -3022.3068 0 145200 -3022.3068 -3022.3068 7.2029557 10.073504 2.3789032 9.1564597 -3022.3068 0 145300 -3022.3068 -3022.3068 8.1388211 10.488825 13.931173 -0.0035341321 -3022.3068 0 145400 -3022.3068 -3022.3068 -0.26303501 -1.3245644 1.4133102 -0.87785089 -3022.3068 0 145500 -3022.3068 -3022.3068 0.053519439 0.027344907 0.024493077 0.10872033 -3022.3068 0 145600 -3022.3068 -3022.3068 -0.00024266976 -0.0024360107 -0.0033759165 0.005083918 -3022.3068 0 145637 -3022.3068 -3022.3068 -0.0028549375 -0.0022893662 -0.0042983608 -0.0019770854 -3022.3068 0 Loop time of 3.59719 on 1 procs for 859 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 = -3021.9509423 -3022.30682082 -3022.30682082 Force two-norm initial, final = 43.6683 5.44124e-06 Force max component initial, final = 41.6182 4.08179e-06 Final line search alpha, max atom move = 1 4.08179e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3669 | 2.3669 | 2.3669 | 0.0 | 65.80 Neigh | 0.7376 | 0.7376 | 0.7376 | 0.0 | 20.50 Comm | 0.23175 | 0.23175 | 0.23175 | 0.0 | 6.44 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.03 Other | | 0.2596 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 145637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145637 -3019.5875 -3019.5875 14424.989 725.01877 -738.58971 43288.537 -3019.5875 0 145700 -3019.9195 -3019.9195 -945.71746 -915.71597 -14.444341 -1906.9921 -3019.9195 0 145800 -3019.9264 -3019.9264 58.452312 -121.89002 42.172638 255.07432 -3019.9264 0 145900 -3019.9265 -3019.9265 90.367703 274.70332 -10.938919 7.3387113 -3019.9265 0 146000 -3019.9265 -3019.9265 -11.253214 5.8372128 3.441905 -43.038759 -3019.9265 0 146100 -3019.9265 -3019.9265 1.4359278 4.199493 1.0805762 -0.9722857 -3019.9265 0 146200 -3019.9265 -3019.9265 -0.77214902 -0.49198441 -1.2517625 -0.57270017 -3019.9265 0 146300 -3019.9265 -3019.9265 -0.016059554 -0.034406339 -0.01927718 0.0055048557 -3019.9265 0 146400 -3019.9265 -3019.9265 -1.3798492e-05 7.5882605e-06 -0.00022514123 0.0001761575 -3019.9265 0 146500 -3019.9265 -3019.9265 1.5498439e-06 9.0000818e-07 1.56314e-06 2.1863836e-06 -3019.9265 0 146567 -3019.9265 -3019.9265 6.1272034e-09 -1.0284202e-07 6.0985486e-08 6.0238144e-08 -3019.9265 0 Loop time of 3.72118 on 1 procs for 930 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 = -3019.58749168 -3019.92650318 -3019.92650318 Force two-norm initial, final = 42.9847 1.84881e-10 Force max component initial, final = 41.1088 9.77357e-11 Final line search alpha, max atom move = 1 9.77357e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5399 | 2.5399 | 2.5399 | 0.0 | 68.26 Neigh | 0.68426 | 0.68426 | 0.68426 | 0.0 | 18.39 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 3.75 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.03 Other | | 0.3562 | | | 9.57 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: 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 = 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 : 146567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146567 -3017.4632 -3017.4632 13368.93 -156.76347 -274.23138 40537.786 -3017.4632 0 146600 -3017.734 -3017.734 -2624.4586 -3192.8093 -1530.6176 -3149.9489 -3017.734 0 146700 -3017.7567 -3017.7567 -93.947001 -322.39894 188.9254 -148.36746 -3017.7567 0 146800 -3017.7568 -3017.7568 10.708506 -13.689299 34.724381 11.090435 -3017.7568 0 146900 -3017.7568 -3017.7568 -1.512376 -0.35304433 0.84405324 -5.0281368 -3017.7568 0 147000 -3017.7568 -3017.7568 -0.25868494 -0.61870482 -0.30915569 0.1518057 -3017.7568 0 147100 -3017.7568 -3017.7568 -0.13552171 -0.12804057 0.12690188 -0.40542643 -3017.7568 0 147200 -3017.7568 -3017.7568 -0.094355425 -0.15863886 -0.13388772 0.0094603076 -3017.7568 0 147300 -3017.7568 -3017.7568 0.30548812 0.50733844 -0.051161531 0.46028745 -3017.7568 0 147400 -3017.7568 -3017.7568 0.0028952877 0.00097974509 0.03128261 -0.023576492 -3017.7568 0 147500 -3017.7568 -3017.7568 0.00059864795 0.00092423031 3.7280668e-05 0.00083443288 -3017.7568 0 147600 -3017.7568 -3017.7568 1.8878191e-06 -2.2658436e-05 2.7684988e-06 2.5553394e-05 -3017.7568 0 147669 -3017.7568 -3017.7568 1.1540922e-06 1.1217982e-06 6.1165997e-07 1.7288183e-06 -3017.7568 0 Loop time of 4.31314 on 1 procs for 1102 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 = -3017.46323126 -3017.75679579 -3017.75679579 Force two-norm initial, final = 40.2099 2.13842e-09 Force max component initial, final = 38.5203 1.64272e-09 Final line search alpha, max atom move = 1 1.64272e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0506 | 3.0506 | 3.0506 | 0.0 | 70.73 Neigh | 0.58095 | 0.58095 | 0.58095 | 0.0 | 13.47 Comm | 0.22125 | 0.22125 | 0.22125 | 0.0 | 5.13 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.03 Other | | 0.4587 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 147669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147669 -3015.6041 -3015.6041 11899.322 -905.15175 -17.764256 36620.883 -3015.6041 0 147700 -3015.8241 -3015.8241 1770.0276 2696.2151 295.60925 2318.2586 -3015.8241 0 147800 -3015.842 -3015.842 18.650373 -156.75878 137.22977 75.480132 -3015.842 0 147900 -3015.8424 -3015.8424 4.7148153 -5.4878374 23.175973 -3.5436898 -3015.8424 0 148000 -3015.8424 -3015.8424 -31.876902 -13.055484 -44.590985 -37.984238 -3015.8424 0 148100 -3015.8424 -3015.8424 -1.0482454 -0.37584196 -1.7399973 -1.0288971 -3015.8424 0 148200 -3015.8424 -3015.8424 -4.5848431 -3.8981558 -6.5528847 -3.3034887 -3015.8424 0 148300 -3015.8424 -3015.8424 1.2850852 3.6210759 0.76454975 -0.53037001 -3015.8424 0 148400 -3015.8424 -3015.8424 0.11689099 -0.29095228 0.25903358 0.38259166 -3015.8424 0 148447 -3015.8424 -3015.8424 0.024202605 0.4567917 0.29752953 -0.68171341 -3015.8424 0 Loop time of 3.20092 on 1 procs for 778 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 = -3015.60406304 -3015.84237901 -3015.84237901 Force two-norm initial, final = 36.2984 0.000963263 Force max component initial, final = 34.8191 0.000648161 Final line search alpha, max atom move = 1 0.000648161 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2053 | 2.2053 | 2.2053 | 0.0 | 68.90 Neigh | 0.59584 | 0.59584 | 0.59584 | 0.0 | 18.61 Comm | 0.13165 | 0.13165 | 0.13165 | 0.0 | 4.11 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.03 Other | | 0.2669 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 270 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 : 148447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148447 -3014.0166 -3014.0166 10198.079 -1349.4716 41.696238 31902.011 -3014.0166 0 148500 -3014.1926 -3014.1926 -214.32144 -221.08427 -298.86824 -123.0118 -3014.1926 0 148600 -3014.1982 -3014.1982 -40.085326 -153.50281 54.251384 -21.004556 -3014.1982 0 148700 -3014.1983 -3014.1983 -0.03786525 17.830587 -6.7785906 -11.165592 -3014.1983 0 148800 -3014.1983 -3014.1983 4.3579361 22.591182 -6.5923244 -2.9250494 -3014.1983 0 148900 -3014.1983 -3014.1983 -2.1048838 1.2892115 2.6036595 -10.207522 -3014.1983 0 149000 -3014.1983 -3014.1983 1.6469591 2.527681 2.0408525 0.37234373 -3014.1983 0 149100 -3014.1983 -3014.1983 -0.38004048 0.2085915 -0.97205414 -0.3766588 -3014.1983 0 149188 -3014.1983 -3014.1983 0.76705493 0.58462213 1.3462568 0.37028585 -3014.1983 0 Loop time of 3.06084 on 1 procs for 741 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 = -3014.01660546 -3014.19829881 -3014.19829881 Force two-norm initial, final = 31.6242 0.00146849 Force max component initial, final = 30.3492 0.0012813 Final line search alpha, max atom move = 1 0.0012813 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0757 | 2.0757 | 2.0757 | 0.0 | 67.81 Neigh | 0.62034 | 0.62034 | 0.62034 | 0.0 | 20.27 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 3.31 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.2625 | | | 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 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 : 149188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149188 -3012.6859 -3012.6859 8510.3478 -1590.2867 150.39092 26970.939 -3012.6859 0 149200 -3012.792 -3012.792 329.18457 113.90764 967.95253 -94.30644 -3012.792 0 149300 -3012.8171 -3012.8171 -159.33876 -27.145708 -208.81679 -242.05378 -3012.8171 0 149400 -3012.8175 -3012.8175 -15.493189 -76.588056 -62.041595 92.150084 -3012.8175 0 149500 -3012.8175 -3012.8175 -23.075007 -12.402414 -33.731094 -23.091511 -3012.8175 0 149600 -3012.8175 -3012.8175 -6.1691238 4.9382339 -21.571834 -1.873771 -3012.8175 0 149700 -3012.8175 -3012.8175 -3.3987789 -0.558428 -2.3011353 -7.3367732 -3012.8175 0 149800 -3012.8175 -3012.8175 0.24829501 0.55654436 0.33982755 -0.15148687 -3012.8175 0 149900 -3012.8175 -3012.8175 -0.13443757 -0.65481869 -0.34869903 0.60020501 -3012.8175 0 150000 -3012.8175 -3012.8175 -0.001050722 0.0072655204 -0.0054587002 -0.0049589862 -3012.8175 0 150100 -3012.8175 -3012.8175 -5.9861443e-05 7.2788632e-05 -1.3363958e-05 -0.000239009 -3012.8175 0 150200 -3012.8175 -3012.8175 -4.7967422e-07 5.1316712e-06 4.2830782e-06 -1.0853772e-05 -3012.8175 0 150265 -3012.8175 -3012.8175 -4.4985481e-07 -7.8316849e-07 -4.2414749e-07 -1.4224845e-07 -3012.8175 0 Loop time of 3.09482 on 1 procs for 1077 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 = -3012.68594741 -3012.81749376 -3012.81749376 Force two-norm initial, final = 26.7513 1.64291e-09 Force max component initial, final = 25.6709 7.45772e-10 Final line search alpha, max atom move = 1 7.45772e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4201 | 2.4201 | 2.4201 | 0.0 | 78.20 Neigh | 0.35051 | 0.35051 | 0.35051 | 0.0 | 11.33 Comm | 0.10594 | 0.10594 | 0.10594 | 0.0 | 3.42 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.04 Other | | 0.2167 | | | 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: 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 = 298 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 : 150265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150265 -3011.5992 -3011.5992 6881.0103 -1651.0897 152.75974 22141.361 -3011.5992 0 150300 -3011.6844 -3011.6844 -500.38826 -1843.8855 955.83066 -613.10992 -3011.6844 0 150400 -3011.6889 -3011.6889 -23.548151 -128.6966 63.246451 -5.1943062 -3011.6889 0 150500 -3011.689 -3011.689 6.8979375 -6.2002296 24.392423 2.5016192 -3011.689 0 150600 -3011.689 -3011.689 -10.773918 -9.475304 -11.29488 -11.551569 -3011.689 0 150700 -3011.689 -3011.689 1.0927509 2.2503006 -0.095878692 1.123831 -3011.689 0 150800 -3011.689 -3011.689 0.31990703 0.63020765 1.9406307 -1.6111172 -3011.689 0 150820 -3011.689 -3011.689 0.0058322363 -0.0047254047 0.036481664 -0.01425955 -3011.689 0 Loop time of 2.10641 on 1 procs for 555 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 = -3011.59924218 -3011.6890183 -3011.6890183 Force two-norm initial, final = 21.9762 0.000167158 Force max component initial, final = 21.0831 3.47491e-05 Final line search alpha, max atom move = 1 3.47491e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 71.39 Neigh | 0.3687 | 0.3687 | 0.3687 | 0.0 | 17.50 Comm | 0.082447 | 0.082447 | 0.082447 | 0.0 | 3.91 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.03 Other | | 0.1506 | | | 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: 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 = 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 : 150820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150820 -3010.7435 -3010.7435 5357.0549 -1449.4101 74.802193 17445.773 -3010.7435 0 150900 -3010.7994 -3010.7994 97.433186 521.46732 -342.29367 113.12592 -3010.7994 0 151000 -3010.8001 -3010.8001 -13.404228 -2.6400439 -33.160255 -4.4123847 -3010.8001 0 151100 -3010.8001 -3010.8001 -8.1330697 -14.061305 0.52894893 -10.866853 -3010.8001 0 151200 -3010.8001 -3010.8001 -0.96200559 -1.5769544 -0.58780975 -0.72125264 -3010.8001 0 151210 -3010.8001 -3010.8001 -0.10068125 -0.24339095 -0.025862676 -0.032790109 -3010.8001 0 Loop time of 1.79486 on 1 procs for 390 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 = -3010.74354906 -3010.80013945 -3010.80013945 Force two-norm initial, final = 17.3234 0.000255984 Force max component initial, final = 16.6179 0.000231914 Final line search alpha, max atom move = 1 0.000231914 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1799 | 1.1799 | 1.1799 | 0.0 | 65.74 Neigh | 0.33774 | 0.33774 | 0.33774 | 0.0 | 18.82 Comm | 0.099047 | 0.099047 | 0.099047 | 0.0 | 5.52 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.03 Other | | 0.1775 | | | 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: 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 = 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 : 151210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151210 -3010.1071 -3010.1071 3939.3471 -1186.3322 106.31257 12898.061 -3010.1071 0 151300 -3010.1383 -3010.1383 -733.21679 -476.4416 -722.11893 -1001.0898 -3010.1383 0 151400 -3010.1387 -3010.1387 -5.0731427 -9.0978717 -2.1241341 -3.9974224 -3010.1387 0 151500 -3010.1388 -3010.1388 6.445616 14.262799 4.1089864 0.96506272 -3010.1388 0 151600 -3010.1388 -3010.1388 0.019462352 0.46317934 -0.09252656 -0.31226573 -3010.1388 0 151700 -3010.1388 -3010.1388 -0.033042393 -0.084420589 0.038059147 -0.052765737 -3010.1388 0 151800 -3010.1388 -3010.1388 -0.13058916 -0.053470095 -0.075540998 -0.26275637 -3010.1388 0 151805 -3010.1388 -3010.1388 0.012257291 0.012146828 0.012589307 0.012035736 -3010.1388 0 Loop time of 2.09339 on 1 procs for 595 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 = -3010.10713387 -3010.13875368 -3010.13875368 Force two-norm initial, final = 12.8187 2.33983e-05 Force max component initial, final = 12.2895 1.19977e-05 Final line search alpha, max atom move = 1 1.19977e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5093 | 1.5093 | 1.5093 | 0.0 | 72.10 Neigh | 0.32221 | 0.32221 | 0.32221 | 0.0 | 15.39 Comm | 0.072876 | 0.072876 | 0.072876 | 0.0 | 3.48 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.03 Other | | 0.1882 | | | 8.99 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: 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 = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151805 -3009.6807 -3009.6807 2620.2281 -816.52821 27.042925 8650.1696 -3009.6807 0 151900 -3009.6949 -3009.6949 -292.17136 -205.06399 -274.69239 -396.75769 -3009.6949 0 152000 -3009.6951 -3009.6951 -21.5825 -40.904282 -15.535393 -8.307824 -3009.6951 0 152100 -3009.6951 -3009.6951 5.0357168 0.62185856 14.241891 0.24340119 -3009.6951 0 152200 -3009.6951 -3009.6951 -3.2624627 -2.8779764 -1.6105834 -5.2988285 -3009.6951 0 152300 -3009.6951 -3009.6951 0.88718916 -0.35070545 0.85849432 2.1537786 -3009.6951 0 152342 -3009.6951 -3009.6951 0.034301585 0.040208902 0.0063075284 0.056388325 -3009.6951 0 Loop time of 1.9875 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 = -3009.68073805 -3009.69514221 -3009.69514221 Force two-norm initial, final = 8.59418 9.20672e-05 Force max component initial, final = 8.24386 5.37399e-05 Final line search alpha, max atom move = 1 5.37399e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3165 | 1.3165 | 1.3165 | 0.0 | 66.24 Neigh | 0.38627 | 0.38627 | 0.38627 | 0.0 | 19.43 Comm | 0.096538 | 0.096538 | 0.096538 | 0.0 | 4.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.03 Other | | 0.1875 | | | 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: 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 = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152342 -3009.4595 -3009.4595 1358.4884 -348.67746 17.047079 4407.0956 -3009.4595 0 152400 -3009.4632 -3009.4632 -686.41953 -166.51818 -905.94126 -986.79916 -3009.4632 0 152500 -3009.4634 -3009.4634 -7.7972119 -18.45204 -24.500957 19.561361 -3009.4634 0 152600 -3009.4634 -3009.4634 -1.0038353 -9.8212473 9.4968109 -2.6870696 -3009.4634 0 152700 -3009.4634 -3009.4634 -0.19369976 -1.6309642 1.898173 -0.84830811 -3009.4634 0 152800 -3009.4634 -3009.4634 -1.3829255 -2.0930637 -1.0194658 -1.0362469 -3009.4634 0 152900 -3009.4634 -3009.4634 0.0035603906 0.022380134 0.014957673 -0.026656635 -3009.4634 0 153000 -3009.4634 -3009.4634 0.010787973 0.0079491256 0.013404664 0.011010129 -3009.4634 0 153100 -3009.4634 -3009.4634 1.5776337e-06 0.00011937531 -3.8129726e-05 -7.6512687e-05 -3009.4634 0 153200 -3009.4634 -3009.4634 1.4604664e-07 2.2878906e-07 3.1465899e-07 -1.0530813e-07 -3009.4634 0 153300 -3009.4634 -3009.4634 -1.6311129e-08 -2.082301e-08 -2.1826155e-08 -6.2842219e-09 -3009.4634 0 153306 -3009.4634 -3009.4634 -5.3259877e-09 7.9487849e-08 -2.5583401e-08 -6.9882411e-08 -3009.4634 0 Loop time of 3.37118 on 1 procs for 964 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 = -3009.45946963 -3009.46336604 -3009.46336604 Force two-norm initial, final = 4.37916 1.08713e-10 Force max component initial, final = 4.20072 7.57717e-11 Final line search alpha, max atom move = 1 7.57717e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4884 | 2.4884 | 2.4884 | 0.0 | 73.81 Neigh | 0.47074 | 0.47074 | 0.47074 | 0.0 | 13.96 Comm | 0.14434 | 0.14434 | 0.14434 | 0.0 | 4.28 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.03 Other | | 0.2664 | | | 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: 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 = 198 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 : 153306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153306 -3009.4394 -3009.4394 221.91261 65.635668 47.964753 552.1374 -3009.4394 0 153400 -3009.4395 -3009.4395 3.0842662 5.0557395 -1.7017201 5.898779 -3009.4395 0 153500 -3009.4395 -3009.4395 1.3191589 0.94874567 -0.30731153 3.3160426 -3009.4395 0 153600 -3009.4395 -3009.4395 -0.4760735 -1.4815418 -0.059106058 0.11242731 -3009.4395 0 153700 -3009.4395 -3009.4395 0.0042352122 0.15623803 0.13855721 -0.2820896 -3009.4395 0 153800 -3009.4395 -3009.4395 -0.068616596 -0.092020011 0.021154386 -0.13498416 -3009.4395 0 153860 -3009.4395 -3009.4395 -0.0013980214 0.0032320378 -0.0073258743 -0.00010022785 -3009.4395 0 Loop time of 1.50806 on 1 procs for 554 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 = -3009.4394292 -3009.4394814 -3009.4394814 Force two-norm initial, final = 0.547397 1.9427e-05 Force max component initial, final = 0.526322 6.98343e-06 Final line search alpha, max atom move = 1 6.98343e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 75.96 Neigh | 0.15637 | 0.15637 | 0.15637 | 0.0 | 10.37 Comm | 0.050637 | 0.050637 | 0.050637 | 0.0 | 3.36 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.05 Other | | 0.1546 | | | 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: 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 = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153860 -3009.6191 -3009.6191 -955.05107 353.15003 38.653734 -3256.957 -3009.6191 0 153900 -3009.6212 -3009.6212 -275.62835 -706.02324 -399.87273 279.01094 -3009.6212 0 154000 -3009.6214 -3009.6214 33.438996 0.6282326 152.70883 -53.020078 -3009.6214 0 154100 -3009.6214 -3009.6214 14.884594 11.757821 24.732974 8.1629869 -3009.6214 0 154200 -3009.6214 -3009.6214 0.23417413 -0.39876139 0.29735691 0.80392687 -3009.6214 0 154300 -3009.6214 -3009.6214 0.11467736 0.27498005 1.144035 -1.074983 -3009.6214 0 154400 -3009.6214 -3009.6214 0.003784089 0.0058325919 0.0062026632 -0.00068298814 -3009.6214 0 154500 -3009.6214 -3009.6214 -0.020501445 -0.029149046 -0.0044051802 -0.027950108 -3009.6214 0 154600 -3009.6214 -3009.6214 -0.00036988531 -0.00024998675 0.00027164358 -0.0011313127 -3009.6214 0 154700 -3009.6214 -3009.6214 -1.4802233e-06 -9.5149106e-07 -2.7850386e-06 -7.0414036e-07 -3009.6214 0 154772 -3009.6214 -3009.6214 -9.5508097e-08 -2.5781428e-07 -1.1408097e-08 -1.7301912e-08 -3009.6214 0 Loop time of 2.7937 on 1 procs for 912 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 = -3009.61910586 -3009.62140275 -3009.62140275 Force two-norm initial, final = 3.25089 2.72602e-10 Force max component initial, final = 3.10472 2.45748e-10 Final line search alpha, max atom move = 1 2.45748e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0522 | 2.0522 | 2.0522 | 0.0 | 73.46 Neigh | 0.2348 | 0.2348 | 0.2348 | 0.0 | 8.40 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 4.48 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.04 Other | | 0.3804 | | | 13.61 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: 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 = 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 : 154772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154772 -3010.0019 -3010.0019 -2240.6492 631.21472 -74.634987 -7278.5274 -3010.0019 0 154800 -3010.0116 -3010.0116 -98.993488 36.447498 -88.323504 -245.10446 -3010.0116 0 154900 -3010.0128 -3010.0128 -31.446828 -57.889403 5.3232066 -41.774288 -3010.0128 0 155000 -3010.0128 -3010.0128 14.784887 31.80494 8.7336762 3.8160447 -3010.0128 0 155100 -3010.0128 -3010.0128 0.90282363 0.64396786 1.0209883 1.0435147 -3010.0128 0 155200 -3010.0128 -3010.0128 0.65305329 1.7278488 -2.6612869 2.892598 -3010.0128 0 155300 -3010.0128 -3010.0128 0.028040021 -0.33982308 0.3500774 0.073865747 -3010.0128 0 155400 -3010.0128 -3010.0128 0.005112005 0.032879615 -0.014219134 -0.0033244655 -3010.0128 0 155500 -3010.0128 -3010.0128 -0.00064057351 0.0057736404 -0.005722379 -0.0019729819 -3010.0128 0 155600 -3010.0128 -3010.0128 -2.3348906e-07 2.9568345e-05 4.1261981e-05 -7.1530792e-05 -3010.0128 0 155700 -3010.0128 -3010.0128 -8.342936e-07 -4.8852439e-07 1.9772679e-07 -2.2120832e-06 -3010.0128 0 155800 -3010.0128 -3010.0128 1.605057e-07 4.9440221e-07 -1.3061772e-08 1.7666488e-10 -3010.0128 0 155847 -3010.0128 -3010.0128 -9.6064617e-08 -1.964354e-07 1.1959412e-08 -1.0371787e-07 -3010.0128 0 Loop time of 2.62699 on 1 procs for 1075 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 = -3010.00193999 -3010.01281345 -3010.01281345 Force two-norm initial, final = 7.22473 2.28672e-10 Force max component initial, final = 6.9379 1.87216e-10 Final line search alpha, max atom move = 1 1.87216e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1135 | 2.1135 | 2.1135 | 0.0 | 80.45 Neigh | 0.18204 | 0.18204 | 0.18204 | 0.0 | 6.93 Comm | 0.10814 | 0.10814 | 0.10814 | 0.0 | 4.12 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.05 Other | | 0.2218 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 176 Dangerous builds = 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 : 155847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155847 -3010.594 -3010.594 -3491.4985 796.89117 -184.59905 -11086.787 -3010.594 0 155900 -3010.6186 -3010.6186 -468.59515 -325.2511 451.55706 -1532.0914 -3010.6186 0 156000 -3010.6196 -3010.6196 72.892223 -1.6871807 80.725102 139.63875 -3010.6196 0 156100 -3010.6196 -3010.6196 -4.2850468 -2.2948464 44.155304 -54.715598 -3010.6196 0 156200 -3010.6196 -3010.6196 12.760088 16.181298 17.976594 4.1223721 -3010.6196 0 156300 -3010.6196 -3010.6196 -0.026422591 -0.21586209 -0.20371604 0.34031036 -3010.6196 0 156400 -3010.6196 -3010.6196 0.052602072 0.13326825 0.026196666 -0.0016586952 -3010.6196 0 156500 -3010.6196 -3010.6196 0.0010885225 0.0020348188 -0.0013745183 0.0026052672 -3010.6196 0 156573 -3010.6196 -3010.6196 5.5605998e-05 9.4639505e-06 4.7801391e-06 0.0001525739 -3010.6196 0 Loop time of 2.76347 on 1 procs for 726 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.59396697 -3010.61963204 -3010.61963204 Force two-norm initial, final = 10.9931 1.59924e-07 Force max component initial, final = 10.5665 1.45413e-07 Final line search alpha, max atom move = 1 1.45413e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9491 | 1.9491 | 1.9491 | 0.0 | 70.53 Neigh | 0.47999 | 0.47999 | 0.47999 | 0.0 | 17.37 Comm | 0.083071 | 0.083071 | 0.083071 | 0.0 | 3.01 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.03 Other | | 0.2503 | | | 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: 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 = 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 : 156573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156573 -3011.4046 -3011.4046 -4461.4055 1275.3881 -45.875484 -14613.729 -3011.4046 0 156600 -3011.4472 -3011.4472 2480.8847 1998.5151 1956.8399 3487.2991 -3011.4472 0 156700 -3011.4504 -3011.4504 -606.12744 -655.6514 -625.89349 -536.83743 -3011.4504 0 156800 -3011.4508 -3011.4508 -2.9771211 -3.1417929 -2.0984663 -3.6911042 -3011.4508 0 156900 -3011.4508 -3011.4508 -2.0393855 -1.1873191 -1.516703 -3.4141345 -3011.4508 0 157000 -3011.4508 -3011.4508 2.1152113 3.2291474 2.9885695 0.12791693 -3011.4508 0 157100 -3011.4508 -3011.4508 -0.10224225 0.22317774 -0.19403198 -0.3358725 -3011.4508 0 157200 -3011.4508 -3011.4508 -0.053127377 -0.11154337 0.20473926 -0.25257803 -3011.4508 0 157300 -3011.4508 -3011.4508 -0.065750993 -0.047661248 -0.084263964 -0.065327765 -3011.4508 0 157400 -3011.4508 -3011.4508 -1.5195884e-05 -2.1216511e-05 8.0937954e-08 -2.4452079e-05 -3011.4508 0 157493 -3011.4508 -3011.4508 4.3383207e-06 1.4960998e-05 1.057783e-05 -1.2523866e-05 -3011.4508 0 Loop time of 2.16502 on 1 procs for 920 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 = -3011.40455494 -3011.45077171 -3011.45077171 Force two-norm initial, final = 14.5185 2.13282e-08 Force max component initial, final = 13.9251 1.42518e-08 Final line search alpha, max atom move = 1 1.42518e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 67.54 Neigh | 0.43179 | 0.43179 | 0.43179 | 0.0 | 19.94 Comm | 0.085921 | 0.085921 | 0.085921 | 0.0 | 3.97 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.1837 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 228 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157493 -3012.4445 -3012.4445 -5822.803 1252.285 -256.57043 -18464.124 -3012.4445 0 157500 -3012.4944 -3012.4944 370.78326 722.00123 -744.73289 1135.0814 -3012.4944 0 157600 -3012.5177 -3012.5177 -272.29611 -141.96144 -152.37533 -522.55155 -3012.5177 0 157700 -3012.5189 -3012.5189 174.06529 58.290382 305.89215 158.01335 -3012.5189 0 157800 -3012.5189 -3012.5189 0.52883369 -6.8762619 8.3481416 0.1146214 -3012.5189 0 157900 -3012.5189 -3012.5189 0.47732008 0.067848354 1.1684944 0.19561751 -3012.5189 0 158000 -3012.5189 -3012.5189 -0.24879023 -0.27097946 -0.22231919 -0.25307204 -3012.5189 0 158100 -3012.5189 -3012.5189 0.023385236 0.1556319 -0.026850817 -0.058625379 -3012.5189 0 158200 -3012.5189 -3012.5189 -1.7805881e-05 2.7037347e-05 -6.0862584e-05 -1.9592404e-05 -3012.5189 0 158280 -3012.5189 -3012.5189 -9.6495617e-09 8.5535532e-09 -2.8494366e-08 -9.0078722e-09 -3012.5189 0 Loop time of 2.21329 on 1 procs for 787 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 = -3012.44454596 -3012.51888308 -3012.51888308 Force two-norm initial, final = 18.31 2.62902e-10 Force max component initial, final = 17.5893 5.59131e-11 Final line search alpha, max atom move = 1 5.59131e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5338 | 1.5338 | 1.5338 | 0.0 | 69.30 Neigh | 0.43733 | 0.43733 | 0.43733 | 0.0 | 19.76 Comm | 0.080823 | 0.080823 | 0.080823 | 0.0 | 3.65 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.04 Other | | 0.1602 | | | 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: 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 = 219 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158280 -3013.7274 -3013.7274 -6960.709 1294.0916 -146.77913 -22029.439 -3013.7274 0 158300 -3013.8195 -3013.8195 2957.7239 5716.6213 -85.115677 3241.6661 -3013.8195 0 158400 -3013.8356 -3013.8356 637.48789 83.645957 908.04604 920.77166 -3013.8356 0 158500 -3013.8358 -3013.8358 -75.959466 -101.78474 -182.14473 56.051067 -3013.8358 0 158600 -3013.8358 -3013.8358 -6.3488857 -6.1433035 -4.1556295 -8.7477243 -3013.8358 0 158700 -3013.8358 -3013.8358 -1.1496576 -13.84724 -2.3188772 12.717144 -3013.8358 0 158800 -3013.8358 -3013.8358 0.027391902 -0.028133192 -2.4030792 2.5133881 -3013.8358 0 158884 -3013.8358 -3013.8358 -0.013707086 0.0059039733 0.0043340465 -0.051359278 -3013.8358 0 Loop time of 2.21199 on 1 procs for 604 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 = -3013.72738852 -3013.83582064 -3013.83582064 Force two-norm initial, final = 21.8408 5.5566e-05 Force max component initial, final = 20.9785 4.89089e-05 Final line search alpha, max atom move = 1 4.89089e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4826 | 1.4826 | 1.4826 | 0.0 | 67.02 Neigh | 0.49406 | 0.49406 | 0.49406 | 0.0 | 22.34 Comm | 0.082689 | 0.082689 | 0.082689 | 0.0 | 3.74 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.03 Other | | 0.1518 | | | 6.86 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: 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 = 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 : 158884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158884 -3015.2647 -3015.2647 -8019.1095 1283.4877 56.56703 -25397.383 -3015.2647 0 158900 -3015.3888 -3015.3888 -2147.2261 -6047.9101 137.06897 -530.83717 -3015.3888 0 159000 -3015.4118 -3015.4118 -370.58691 -280.3041 -413.31777 -418.13885 -3015.4118 0 159100 -3015.4133 -3015.4133 -30.401398 -46.094647 -4.1906917 -40.918856 -3015.4133 0 159200 -3015.4133 -3015.4133 -4.1127044 -0.35548488 -7.5929901 -4.3896381 -3015.4133 0 159300 -3015.4133 -3015.4133 -0.77729164 0.43997128 -2.2220302 -0.549816 -3015.4133 0 159400 -3015.4133 -3015.4133 -0.55294903 -1.1224592 0.56062173 -1.0970096 -3015.4133 0 159500 -3015.4133 -3015.4133 -0.051807765 1.5873574 -3.4964096 1.7536289 -3015.4133 0 159600 -3015.4133 -3015.4133 0.0015278849 0.0048883161 0.0022759098 -0.0025805713 -3015.4133 0 159700 -3015.4133 -3015.4133 -2.1629229e-05 -0.00035272629 4.9696239e-05 0.00023814236 -3015.4133 0 159800 -3015.4133 -3015.4133 -8.5122015e-06 -9.6789272e-06 -3.0043236e-06 -1.2853354e-05 -3015.4133 0 159890 -3015.4133 -3015.4133 6.2433483e-07 8.0336788e-07 5.3518837e-07 5.3444825e-07 -3015.4133 0 Loop time of 3.1805 on 1 procs for 1006 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 = -3015.26472396 -3015.41332369 -3015.41332369 Force two-norm initial, final = 25.1845 1.14404e-09 Force max component initial, final = 24.1757 7.64314e-10 Final line search alpha, max atom move = 1 7.64314e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.372 | 2.372 | 2.372 | 0.0 | 74.58 Neigh | 0.39491 | 0.39491 | 0.39491 | 0.0 | 12.42 Comm | 0.11715 | 0.11715 | 0.11715 | 0.0 | 3.68 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.04 Other | | 0.295 | | | 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: 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 = 258 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 : 159890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159890 -3017.0647 -3017.0647 -9176.1241 964.58138 129.92927 -28622.883 -3017.0647 0 159900 -3017.2122 -3017.2122 -8560.7235 -21384.251 -4772.9203 475.00108 -3017.2122 0 160000 -3017.2584 -3017.2584 -155.51512 -895.33681 -22.439895 451.23136 -3017.2584 0 160100 -3017.2587 -3017.2587 18.666013 18.025992 -48.134248 86.106295 -3017.2587 0 160200 -3017.2587 -3017.2587 0.50950967 -12.805174 -6.9497701 21.283473 -3017.2587 0 160300 -3017.2587 -3017.2587 0.78006853 0.50626199 2.994484 -1.1605404 -3017.2587 0 160400 -3017.2587 -3017.2587 -0.68514351 -3.3260562 4.0465997 -2.775974 -3017.2587 0 160500 -3017.2587 -3017.2587 1.3612198 2.5005505 0.69024823 0.89286085 -3017.2587 0 160600 -3017.2587 -3017.2587 1.6602684 1.294114 3.1004555 0.58623558 -3017.2587 0 160700 -3017.2587 -3017.2587 0.020138183 -0.37348569 -0.21313044 0.64703068 -3017.2587 0 160800 -3017.2587 -3017.2587 -0.14951736 -0.29845569 -0.12992234 -0.020174046 -3017.2587 0 160900 -3017.2587 -3017.2587 -0.36513992 -0.37851159 -0.30701833 -0.40988985 -3017.2587 0 161000 -3017.2587 -3017.2587 -0.0036799422 -0.089998603 0.1731502 -0.094191426 -3017.2587 0 161035 -3017.2587 -3017.2587 0.0093807104 0.0066267468 -0.023086525 0.044601909 -3017.2587 0 Loop time of 2.60111 on 1 procs for 1145 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 = -3017.06471912 -3017.2587444 -3017.2587444 Force two-norm initial, final = 28.3794 5.05078e-05 Force max component initial, final = 27.233 4.24369e-05 Final line search alpha, max atom move = 1 4.24369e-05 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8864 | 1.8864 | 1.8864 | 0.0 | 72.52 Neigh | 0.42797 | 0.42797 | 0.42797 | 0.0 | 16.45 Comm | 0.093998 | 0.093998 | 0.093998 | 0.0 | 3.61 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.05 Other | | 0.1912 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 292 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 : 161035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161035 -3019.1254 -3019.1254 -10428.83 271.22406 102.20746 -31659.923 -3019.1254 0 161100 -3019.3594 -3019.3594 -1539.2144 -4618.2236 3822.7659 -3822.1855 -3019.3594 0 161200 -3019.3653 -3019.3653 -209.21478 -84.161273 194.4449 -737.92796 -3019.3653 0 161300 -3019.3655 -3019.3655 -68.509723 12.128726 -141.82388 -75.834012 -3019.3655 0 161400 -3019.3655 -3019.3655 -1.4058106 -0.17714486 1.9417681 -5.9820549 -3019.3655 0 161500 -3019.3655 -3019.3655 -3.8315497 -2.5026816 -5.8405268 -3.1514408 -3019.3655 0 161600 -3019.3655 -3019.3655 0.88357712 0.21965824 0.62515301 1.8059201 -3019.3655 0 161641 -3019.3655 -3019.3655 -0.76511579 -0.52975738 -0.5855904 -1.1799996 -3019.3655 0 Loop time of 1.34831 on 1 procs for 606 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 = -3019.12538416 -3019.36549679 -3019.36549679 Force two-norm initial, final = 31.379 0.00143367 Force max component initial, final = 30.1064 0.00112213 Final line search alpha, max atom move = 1 0.00112213 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78362 | 0.78362 | 0.78362 | 0.0 | 58.12 Neigh | 0.33422 | 0.33422 | 0.33422 | 0.0 | 24.79 Comm | 0.051195 | 0.051195 | 0.051195 | 0.0 | 3.80 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.05 Other | | 0.1785 | | | 13.24 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: 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 = 280 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 : 161641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161641 -3021.4154 -3021.4154 -11244.714 -475.72351 456.58532 -33715.003 -3021.4154 0 161700 -3021.6887 -3021.6887 -1331.9407 -3003.261 -591.18528 -401.37582 -3021.6887 0 161800 -3021.6944 -3021.6944 70.902428 139.38124 -465.81158 539.13763 -3021.6944 0 161900 -3021.6946 -3021.6946 -7.4155616 -0.98966493 -0.093732644 -21.163287 -3021.6946 0 162000 -3021.6946 -3021.6946 25.696495 30.658385 0.911098 45.520002 -3021.6946 0 162100 -3021.6947 -3021.6947 2.0836405 -0.73598862 -1.077486 8.064396 -3021.6947 0 162200 -3021.6947 -3021.6947 -7.2749927 -5.0104618 -20.009426 3.1949093 -3021.6947 0 162300 -3021.6947 -3021.6947 0.076962958 0.13513835 0.20987739 -0.11412687 -3021.6947 0 162400 -3021.6947 -3021.6947 0.014607581 -0.012249969 -0.0047874289 0.06086014 -3021.6947 0 162500 -3021.6947 -3021.6947 0.000634001 -0.0031495873 0.001926547 0.0031250432 -3021.6947 0 162575 -3021.6947 -3021.6947 -0.00032055936 -0.0043972685 -0.00012728452 0.0035628749 -3021.6947 0 Loop time of 2.3457 on 1 procs for 934 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 = -3021.41536306 -3021.69466494 -3021.69466494 Force two-norm initial, final = 33.4448 5.49247e-06 Force max component initial, final = 32.0419 4.17599e-06 Final line search alpha, max atom move = 1 4.17599e-06 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6484 | 1.6484 | 1.6484 | 0.0 | 70.27 Neigh | 0.42553 | 0.42553 | 0.42553 | 0.0 | 18.14 Comm | 0.071671 | 0.071671 | 0.071671 | 0.0 | 3.06 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.1988 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 162575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162575 -3023.8635 -3023.8635 -11860.953 -1714.3559 871.66772 -34740.171 -3023.8635 0 162600 -3024.1296 -3024.1296 -1712.4059 -5685.4587 -405.23243 953.47354 -3024.1296 0 162700 -3024.162 -3024.162 -15.944581 -232.53176 36.512798 148.18522 -3024.162 0 162800 -3024.1643 -3024.1643 244.68857 801.03475 54.727586 -121.69663 -3024.1643 0 162900 -3024.1643 -3024.1643 19.239762 10.545389 24.076374 23.097523 -3024.1643 0 163000 -3024.1643 -3024.1643 -6.7318853 2.2535216 -25.005589 2.5564114 -3024.1643 0 163100 -3024.1643 -3024.1643 -5.8717227 -14.494312 -9.869272 6.7484157 -3024.1643 0 163177 -3024.1643 -3024.1643 -0.75790012 -1.0310583 -1.534353 0.29171101 -3024.1643 0 Loop time of 2.02535 on 1 procs for 602 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 = -3023.86348953 -3024.16431411 -3024.16431411 Force two-norm initial, final = 34.5153 0.00192987 Force max component initial, final = 32.9957 0.00145646 Final line search alpha, max atom move = 1 0.00145646 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 63.05 Neigh | 0.49039 | 0.49039 | 0.49039 | 0.0 | 24.21 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 5.13 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.1531 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 163177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163177 -3026.3275 -3026.3275 -11553.873 -3122.8067 1812.6346 -33351.448 -3026.3275 0 163200 -3026.5814 -3026.5814 503.86968 6355.2459 -7154.3936 2310.7567 -3026.5814 0 163300 -3026.6106 -3026.6106 -191.36743 -196.41043 -438.07909 60.387225 -3026.6106 0 163400 -3026.6117 -3026.6117 3.8247413 -4.2976543 -1.6911524 17.463031 -3026.6117 0 163500 -3026.6117 -3026.6117 37.588434 31.673897 46.509395 34.58201 -3026.6117 0 163600 -3026.6118 -3026.6118 -15.30111 -26.352537 7.7970874 -27.347881 -3026.6118 0 163700 -3026.6118 -3026.6118 -4.8759318 -7.1969362 0.16214502 -7.5930043 -3026.6118 0 163759 -3026.6118 -3026.6118 0.056006463 0.73386425 0.26671976 -0.83256462 -3026.6118 0 Loop time of 1.68283 on 1 procs for 582 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 = -3026.3274939 -3026.61175631 -3026.61175631 Force two-norm initial, final = 33.3113 0.00143553 Force max component initial, final = 31.6571 0.00079035 Final line search alpha, max atom move = 1 0.00079035 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0424 | 1.0424 | 1.0424 | 0.0 | 61.94 Neigh | 0.45738 | 0.45738 | 0.45738 | 0.0 | 27.18 Comm | 0.05292 | 0.05292 | 0.05292 | 0.0 | 3.14 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.04 Other | | 0.1293 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 163759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163759 -3028.5733 -3028.5733 -10540.977 -4929.1131 2957.4475 -29651.265 -3028.5733 0 163800 -3028.7858 -3028.7858 -696.16536 -658.08359 -737.57345 -692.83906 -3028.7858 0 163900 -3028.7952 -3028.7952 193.57833 -13.821526 223.52717 371.02935 -3028.7952 0 164000 -3028.7961 -3028.7961 14.986687 -37.938104 42.895404 40.002761 -3028.7961 0 164100 -3028.7961 -3028.7961 -115.9637 -143.91406 -73.130173 -130.84686 -3028.7961 0 164200 -3028.7961 -3028.7961 -3.4060519 -11.56799 1.7309648 -0.38113075 -3028.7961 0 164300 -3028.7961 -3028.7961 0.40511302 2.2548143 0.37554293 -1.4150182 -3028.7961 0 164400 -3028.7961 -3028.7961 -0.32191868 -0.24814433 -0.61987052 -0.097741174 -3028.7961 0 164500 -3028.7961 -3028.7961 0.00052654011 0.00080503908 0.0002608912 0.00051369006 -3028.7961 0 164600 -3028.7961 -3028.7961 -1.1618074e-07 5.5981227e-07 -8.3438563e-07 -7.3968845e-08 -3028.7961 0 164700 -3028.7961 -3028.7961 -3.2536432e-08 -3.0922998e-08 -3.9157617e-08 -2.752868e-08 -3028.7961 0 164800 -3028.7961 -3028.7961 -2.8814324e-09 2.5496334e-08 -1.3500947e-08 -2.0639684e-08 -3028.7961 0 164804 -3028.7961 -3028.7961 2.9557117e-08 4.5384518e-08 3.9944362e-08 3.3424725e-09 -3028.7961 0 Loop time of 3.52011 on 1 procs for 1045 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 = -3028.57327671 -3028.79610872 -3028.79610872 Force two-norm initial, final = 29.9578 6.3848e-11 Force max component initial, final = 28.1287 4.30306e-11 Final line search alpha, max atom move = 1 4.30306e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3883 | 2.3883 | 2.3883 | 0.0 | 67.85 Neigh | 0.70066 | 0.70066 | 0.70066 | 0.0 | 19.90 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 3.44 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.04 Other | | 0.3084 | | | 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: 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 = 304 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 : 164804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164804 -3030.3026 -3030.3026 -7975.5655 -6623.895 4658.6 -21961.402 -3030.3026 0 164900 -3030.4251 -3030.4251 164.39028 503.22756 -54.777192 44.720473 -3030.4251 0 165000 -3030.4259 -3030.4259 -36.527449 72.777382 -73.103219 -109.25651 -3030.4259 0 165100 -3030.4259 -3030.4259 -7.5372897 -10.547291 -7.0249651 -5.0396134 -3030.4259 0 165200 -3030.4259 -3030.4259 -7.6003667 -4.2808953 -6.1757702 -12.344434 -3030.4259 0 165300 -3030.4259 -3030.4259 26.887878 -54.618142 42.093876 93.187899 -3030.4259 0 165400 -3030.4259 -3030.4259 -0.35704068 -0.20635844 -0.80631036 -0.058453228 -3030.4259 0 165500 -3030.4259 -3030.4259 -0.11870805 -0.38406036 -0.028622877 0.056559089 -3030.4259 0 165600 -3030.4259 -3030.4259 -0.013238089 -0.029811812 -0.059129761 0.049227307 -3030.4259 0 165671 -3030.4259 -3030.4259 0.0099367845 0.05012723 -0.043441574 0.023124697 -3030.4259 0 Loop time of 3.07916 on 1 procs for 867 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.302573 -3030.42594277 -3030.42594277 Force two-norm initial, final = 23.1613 8.32433e-05 Force max component initial, final = 20.8233 4.75154e-05 Final line search alpha, max atom move = 1 4.75154e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8971 | 1.8971 | 1.8971 | 0.0 | 61.61 Neigh | 0.6804 | 0.6804 | 0.6804 | 0.0 | 22.10 Comm | 0.18162 | 0.18162 | 0.18162 | 0.0 | 5.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.03 Other | | 0.3188 | | | 10.35 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: 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 = 330 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 : 165671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165671 -3031.2449 -3031.2449 -4619.5922 -8162.4142 6238.4229 -11934.785 -3031.2449 0 165700 -3031.2773 -3031.2773 -345.8228 163.81171 -94.079479 -1107.2006 -3031.2773 0 165800 -3031.28 -3031.28 106.23736 292.38275 -53.52212 79.851459 -3031.28 0 165900 -3031.2801 -3031.2801 -30.300967 -22.110804 -14.440666 -54.35143 -3031.2801 0 166000 -3031.2801 -3031.2801 -8.0681298 -15.581679 -3.778826 -4.843884 -3031.2801 0 166100 -3031.2801 -3031.2801 1.6125206 -8.0654053 -0.27684256 13.17981 -3031.2801 0 166200 -3031.2801 -3031.2801 0.040406557 -0.03359728 0.044764036 0.11005292 -3031.2801 0 166300 -3031.2801 -3031.2801 -0.044685323 -0.23289922 -0.052105384 0.15094864 -3031.2801 0 166400 -3031.2801 -3031.2801 0.0019510051 -0.0043672219 0.0042104402 0.0060097971 -3031.2801 0 166500 -3031.2801 -3031.2801 6.7484638e-05 6.1822522e-05 7.4664479e-05 6.5966913e-05 -3031.2801 0 166600 -3031.2801 -3031.2801 1.4641757e-07 3.4174648e-07 -7.4364188e-07 8.4114812e-07 -3031.2801 0 166647 -3031.2801 -3031.2801 -1.8380044e-06 -1.7143467e-06 -1.6640014e-06 -2.1356653e-06 -3031.2801 0 Loop time of 2.62491 on 1 procs for 976 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 = -3031.24490382 -3031.28014042 -3031.28014042 Force two-norm initial, final = 15.3435 3.04273e-09 Force max component initial, final = 11.3123 2.02437e-09 Final line search alpha, max atom move = 1 2.02437e-09 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.899 | 1.899 | 1.899 | 0.0 | 72.35 Neigh | 0.37693 | 0.37693 | 0.37693 | 0.0 | 14.36 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 3.82 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.04 Other | | 0.2473 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 166647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166647 -3031.3206 -3031.3206 -270.7022 -8234.0374 7878.2198 -456.28897 -3031.3206 0 166700 -3031.3225 -3031.3225 4.0281936 24.771428 7.6041392 -20.290986 -3031.3225 0 166800 -3031.3225 -3031.3225 -0.67441048 2.14118 -6.7675146 2.6031032 -3031.3225 0 166900 -3031.3225 -3031.3225 0.0058561773 0.11401638 -1.4059567 1.3095088 -3031.3225 0 167000 -3031.3225 -3031.3225 -0.19315342 -0.04763947 -1.5376701 1.0058493 -3031.3225 0 167100 -3031.3225 -3031.3225 -0.025621574 0.034621643 -0.045961866 -0.065524501 -3031.3225 0 167200 -3031.3225 -3031.3225 -0.00086996486 -8.6789332e-05 -0.0028853444 0.00036223912 -3031.3225 0 167300 -3031.3225 -3031.3225 -1.9451222e-05 -0.00013452397 2.615823e-05 5.0012075e-05 -3031.3225 0 167400 -3031.3225 -3031.3225 8.132043e-08 -5.2004446e-07 1.0092695e-06 -2.4526379e-07 -3031.3225 0 167474 -3031.3225 -3031.3225 5.7452187e-08 7.3113502e-08 9.2998217e-09 8.9943237e-08 -3031.3225 0 Loop time of 2.03648 on 1 procs for 827 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 = -3031.3205962 -3031.32250557 -3031.32250557 Force two-norm initial, final = 10.809 1.68666e-10 Force max component initial, final = 7.80309 8.52356e-11 Final line search alpha, max atom move = 1 8.52356e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6773 | 1.6773 | 1.6773 | 0.0 | 82.36 Neigh | 0.089451 | 0.089451 | 0.089451 | 0.0 | 4.39 Comm | 0.068586 | 0.068586 | 0.068586 | 0.0 | 3.37 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Other | | 0.2 | | | 9.82 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: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 167474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167474 -3030.529 -3030.529 4374.9903 886.11204 857.2208 11381.638 -3030.529 0 167500 -3030.5553 -3030.5553 119.38786 13.753066 188.03086 156.37966 -3030.5553 0 167600 -3030.5576 -3030.5576 -44.525717 46.678174 -65.972336 -114.28299 -3030.5576 0 167700 -3030.5576 -3030.5576 -4.0966051 -1.1875705 -6.601649 -4.5005959 -3030.5576 0 167800 -3030.5576 -3030.5576 -0.43758826 5.5868391 -3.6145054 -3.2850984 -3030.5576 0 167900 -3030.5576 -3030.5576 -0.37738282 -0.58111516 -0.31484403 -0.23618926 -3030.5576 0 167975 -3030.5576 -3030.5576 0.40471555 0.62697645 0.36295248 0.22421771 -3030.5576 0 Loop time of 1.04849 on 1 procs for 501 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.52901834 -3030.55762814 -3030.55762814 Force two-norm initial, final = 11.3792 0.00077664 Force max component initial, final = 10.7858 0.000594268 Final line search alpha, max atom move = 1 0.000594268 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68801 | 0.68801 | 0.68801 | 0.0 | 65.62 Neigh | 0.22602 | 0.22602 | 0.22602 | 0.0 | 21.56 Comm | 0.043131 | 0.043131 | 0.043131 | 0.0 | 4.11 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.09063 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 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 : 167975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167975 -3029.7765 -3029.7765 4035.7229 -7110.9775 7981.1703 11236.976 -3029.7765 0 168000 -3029.8034 -3029.8034 343.11098 105.095 959.6797 -35.441759 -3029.8034 0 168100 -3029.8062 -3029.8062 96.617168 49.840455 -270.82178 510.83283 -3029.8062 0 168200 -3029.8063 -3029.8063 -18.008251 -18.497995 -62.241482 26.714724 -3029.8063 0 168300 -3029.8063 -3029.8063 6.5614297 12.836626 18.28048 -11.432817 -3029.8063 0 168400 -3029.8063 -3029.8063 0.55603377 -17.943628 13.844854 5.7668754 -3029.8063 0 168500 -3029.8063 -3029.8063 0.03525233 0.35922264 -0.39972571 0.14626006 -3029.8063 0 168600 -3029.8063 -3029.8063 -0.015560773 0.01653348 -0.045177004 -0.018038794 -3029.8063 0 168700 -3029.8063 -3029.8063 -0.00098334814 0.0036262304 -0.0061598022 -0.00041647262 -3029.8063 0 168800 -3029.8063 -3029.8063 -7.9923752e-07 -1.4697725e-07 -4.732039e-07 -1.7775314e-06 -3029.8063 0 168833 -3029.8063 -3029.8063 -2.4005722e-08 -5.0709961e-08 5.3237402e-09 -2.6630947e-08 -3029.8063 0 Loop time of 3.16932 on 1 procs for 858 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 = -3029.77652649 -3029.80633194 -3029.80633194 Force two-norm initial, final = 15.0976 1.12647e-10 Force max component initial, final = 10.6505 4.80826e-11 Final line search alpha, max atom move = 1 4.80826e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3534 | 2.3534 | 2.3534 | 0.0 | 74.26 Neigh | 0.4496 | 0.4496 | 0.4496 | 0.0 | 14.19 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 5.48 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.03 Other | | 0.1913 | | | 6.04 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: 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 = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168833 -3028.6827 -3028.6827 5838.4211 -6297.8215 7649.3734 16163.711 -3028.6827 0 168900 -3028.7392 -3028.7392 126.85164 107.34276 174.96138 98.250791 -3028.7392 0 169000 -3028.7407 -3028.7407 10.741813 15.297634 11.149482 5.7783231 -3028.7407 0 169100 -3028.7407 -3028.7407 5.0714434 47.514493 4.5442278 -36.84439 -3028.7407 0 169200 -3028.7407 -3028.7407 1.6331339 1.2353259 2.9073542 0.75672163 -3028.7407 0 169300 -3028.7407 -3028.7407 -0.16285094 -2.7476627 3.9567635 -1.6976536 -3028.7407 0 169400 -3028.7407 -3028.7407 -1.8748084 -1.8743544 -1.8449532 -1.9051177 -3028.7407 0 169420 -3028.7407 -3028.7407 0.2433806 0.82992987 0.35210366 -0.45189172 -3028.7407 0 Loop time of 2.20447 on 1 procs for 587 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 = -3028.6826891 -3028.74071761 -3028.74071761 Force two-norm initial, final = 18.6356 0.00145606 Force max component initial, final = 15.3226 0.000787083 Final line search alpha, max atom move = 1 0.000787083 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 61.00 Neigh | 0.4883 | 0.4883 | 0.4883 | 0.0 | 22.15 Comm | 0.13575 | 0.13575 | 0.13575 | 0.0 | 6.16 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.012922 | 0.012922 | 0.012922 | 0.0 | 0.59 Other | | 0.2226 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 169420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169420 -3027.5267 -3027.5267 6484.5458 -5216.4985 6945.3847 17724.751 -3027.5267 0 169500 -3027.5927 -3027.5927 -223.45544 -221.98442 -708.41118 260.02928 -3027.5927 0 169600 -3027.594 -3027.594 -58.954205 12.850944 -83.087816 -106.62574 -3027.594 0 169700 -3027.594 -3027.594 9.2880715 8.1397846 7.5059333 12.218497 -3027.594 0 169800 -3027.594 -3027.594 -5.072983 -3.0305517 -4.512009 -7.6763881 -3027.594 0 169900 -3027.594 -3027.594 -0.67753853 -0.81160445 -0.37015154 -0.85085958 -3027.594 0 169965 -3027.594 -3027.594 0.29412461 0.53466336 0.17634021 0.17137025 -3027.594 0 Loop time of 1.98287 on 1 procs for 545 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 = -3027.52671852 -3027.59398047 -3027.59398047 Force two-norm initial, final = 19.4625 0.000717962 Force max component initial, final = 16.8063 0.000507168 Final line search alpha, max atom move = 1 0.000507168 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.335 | 1.335 | 1.335 | 0.0 | 67.32 Neigh | 0.39738 | 0.39738 | 0.39738 | 0.0 | 20.04 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 5.45 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.03 Other | | 0.1417 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 162 Dangerous builds = 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 : 169965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169965 -3026.4653 -3026.4653 5995.3683 -4346.7345 5781.3749 16551.465 -3026.4653 0 170000 -3026.519 -3026.519 872.04342 -1790.0805 193.97172 4212.239 -3026.519 0 170100 -3026.5236 -3026.5236 365.64241 475.72869 320.14095 301.0576 -3026.5236 0 170200 -3026.5237 -3026.5237 3.3329474 6.8962482 5.682178 -2.5795842 -3026.5237 0 170300 -3026.5237 -3026.5237 -1.691709 -3.8241508 -2.0963739 0.84539782 -3026.5237 0 170400 -3026.5237 -3026.5237 0.29160772 -0.38376781 1.7143247 -0.45573369 -3026.5237 0 170500 -3026.5237 -3026.5237 0.36284099 0.43929967 -0.04949296 0.69871624 -3026.5237 0 170600 -3026.5237 -3026.5237 -0.00013667383 -0.0059984788 0.0049181786 0.00067027872 -3026.5237 0 170700 -3026.5237 -3026.5237 0.00070785013 0.00020237107 0.00092763826 0.00099354107 -3026.5237 0 170800 -3026.5237 -3026.5237 -2.2969966e-06 -2.6101839e-06 -2.4294425e-06 -1.8513633e-06 -3026.5237 0 170875 -3026.5237 -3026.5237 9.1962967e-08 1.0490266e-07 1.5666485e-07 1.4321392e-08 -3026.5237 0 Loop time of 3.09385 on 1 procs for 910 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 = -3026.46533098 -3026.5237213 -3026.5237213 Force two-norm initial, final = 17.8393 2.9893e-10 Force max component initial, final = 15.6979 1.48613e-10 Final line search alpha, max atom move = 1 1.48613e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3161 | 2.3161 | 2.3161 | 0.0 | 74.86 Neigh | 0.39271 | 0.39271 | 0.39271 | 0.0 | 12.69 Comm | 0.099883 | 0.099883 | 0.099883 | 0.0 | 3.23 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.03 Other | | 0.2839 | | | 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: 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 = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170875 -3025.5833 -3025.5833 5119.3998 -3198.7355 4609.5535 13947.381 -3025.5833 0 170900 -3025.6201 -3025.6201 -597.32488 1432.6767 622.89136 -3847.5427 -3025.6201 0 171000 -3025.6249 -3025.6249 -405.6877 363.67454 -870.17327 -710.56437 -3025.6249 0 171100 -3025.625 -3025.625 -12.568479 -15.272903 -9.9469612 -12.485573 -3025.625 0 171200 -3025.625 -3025.625 3.9662394 3.2466858 9.9114202 -1.2593879 -3025.625 0 171300 -3025.625 -3025.625 -1.1025361 -1.2813723 -1.7601253 -0.26611075 -3025.625 0 171400 -3025.625 -3025.625 1.6612371 1.7433692 1.7467592 1.4935828 -3025.625 0 171500 -3025.625 -3025.625 -0.095229029 0.10661516 -0.28973247 -0.10256977 -3025.625 0 171600 -3025.625 -3025.625 -0.13790839 -0.35886755 -0.13038596 0.075528328 -3025.625 0 171700 -3025.625 -3025.625 -0.00023242013 0.00023184377 -3.7834952e-05 -0.00089126921 -3025.625 0 171788 -3025.625 -3025.625 -9.7819882e-06 2.1366461e-05 -4.9236677e-05 -1.4757489e-06 -3025.625 0 Loop time of 3.06728 on 1 procs for 913 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 = -3025.5833072 -3025.62503398 -3025.62503398 Force two-norm initial, final = 14.8578 5.37324e-08 Force max component initial, final = 13.2314 4.67174e-08 Final line search alpha, max atom move = 1 4.67174e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3165 | 2.3165 | 2.3165 | 0.0 | 75.52 Neigh | 0.41985 | 0.41985 | 0.41985 | 0.0 | 13.69 Comm | 0.095435 | 0.095435 | 0.095435 | 0.0 | 3.11 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.03 Other | | 0.2342 | | | 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: 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 = 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 : 171788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171788 -3024.9276 -3024.9276 3798.9761 -2297.2904 3223.568 10470.651 -3024.9276 0 171800 -3024.9464 -3024.9464 -1102.2534 -2300.9684 -303.42136 -702.37049 -3024.9464 0 171900 -3024.9506 -3024.9506 -543.56043 -740.25015 -99.795548 -790.63561 -3024.9506 0 172000 -3024.9509 -3024.9509 -58.091618 -115.87196 -28.516227 -29.886665 -3024.9509 0 172100 -3024.9509 -3024.9509 0.72339477 18.109657 3.6471814 -19.586654 -3024.9509 0 172200 -3024.951 -3024.951 -4.9368045 -6.994301 -2.4339902 -5.3821223 -3024.951 0 172300 -3024.951 -3024.951 0.061219448 0.07948542 0.056863022 0.047309902 -3024.951 0 172400 -3024.951 -3024.951 -0.002476623 -0.0049650693 -0.0058362146 0.0033714151 -3024.951 0 172500 -3024.951 -3024.951 0.00024476434 0.007001615 0.006821262 -0.013088584 -3024.951 0 172600 -3024.951 -3024.951 -5.1978392e-06 -3.0529509e-06 -4.8210554e-06 -7.7195112e-06 -3024.951 0 172698 -3024.951 -3024.951 9.6847415e-09 -1.4354865e-07 3.2310854e-07 -1.5050567e-07 -3024.951 0 Loop time of 3.1196 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 = -3024.92757206 -3024.95095026 -3024.95095026 Force two-norm initial, final = 11.0651 3.70669e-10 Force max component initial, final = 9.93533 3.06632e-10 Final line search alpha, max atom move = 1 3.06632e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3927 | 2.3927 | 2.3927 | 0.0 | 76.70 Neigh | 0.38021 | 0.38021 | 0.38021 | 0.0 | 12.19 Comm | 0.074643 | 0.074643 | 0.074643 | 0.0 | 2.39 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Other | | 0.2709 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172698 -3024.5187 -3024.5187 2332.5447 -1466.5986 1933.7733 6530.4594 -3024.5187 0 172700 -3024.5194 -3024.5194 151.37262 1180.2675 469.44304 -1195.5927 -3024.5194 0 172800 -3024.5279 -3024.5279 -383.16219 199.7403 -1086.2811 -262.94573 -3024.5279 0 172900 -3024.528 -3024.528 -9.4832606 -2.4327974 -13.694627 -12.322358 -3024.528 0 173000 -3024.528 -3024.528 -2.9707856 10.172945 -14.396743 -4.6885592 -3024.528 0 173100 -3024.528 -3024.528 -1.1879765 -0.80387234 -1.1868285 -1.5732286 -3024.528 0 173200 -3024.528 -3024.528 -0.055323599 -0.64261918 0.028696976 0.44795141 -3024.528 0 173300 -3024.528 -3024.528 0.063913376 -0.1049654 0.11969993 0.1770056 -3024.528 0 173400 -3024.528 -3024.528 0.0053867991 -0.059928891 0.014992822 0.061096466 -3024.528 0 173410 -3024.528 -3024.528 0.0066198569 0.14903466 -0.060229701 -0.068945393 -3024.528 0 Loop time of 2.15661 on 1 procs for 712 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 = -3024.51874788 -3024.52796927 -3024.52796927 Force two-norm initial, final = 6.88829 0.000166945 Force max component initial, final = 6.19759 0.000141456 Final line search alpha, max atom move = 1 0.000141456 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6374 | 1.6374 | 1.6374 | 0.0 | 75.92 Neigh | 0.23054 | 0.23054 | 0.23054 | 0.0 | 10.69 Comm | 0.048027 | 0.048027 | 0.048027 | 0.0 | 2.23 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.04 Other | | 0.2396 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 134 Dangerous builds = 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 : 173410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173410 -3024.3673 -3024.3673 891.6321 -526.77566 729.0967 2472.5753 -3024.3673 0 173500 -3024.3686 -3024.3686 191.99134 233.4455 -21.824215 364.35273 -3024.3686 0 173600 -3024.3687 -3024.3687 1.639435 1.8640281 2.1604586 0.89381838 -3024.3687 0 173700 -3024.3687 -3024.3687 1.1627994 1.0409031 3.4852492 -1.0377541 -3024.3687 0 173800 -3024.3687 -3024.3687 -0.18930462 0.042613401 -0.25185646 -0.35867082 -3024.3687 0 173900 -3024.3687 -3024.3687 -0.0015532708 -0.015458791 0.0044412732 0.0063577056 -3024.3687 0 174000 -3024.3687 -3024.3687 -0.019340905 0.083646739 -0.081747662 -0.059921794 -3024.3687 0 174100 -3024.3687 -3024.3687 0.033374073 0.041195001 0.027408019 0.031519198 -3024.3687 0 174200 -3024.3687 -3024.3687 3.4046422e-05 0.00030770093 -0.00027078373 6.5222072e-05 -3024.3687 0 174300 -3024.3687 -3024.3687 -5.2709594e-07 -2.7613795e-06 4.3119576e-07 7.4889594e-07 -3024.3687 0 174314 -3024.3687 -3024.3687 1.1150776e-07 -2.0921439e-08 9.1817019e-08 2.6362769e-07 -3024.3687 0 Loop time of 3.08202 on 1 procs for 904 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.36730612 -3024.36865442 -3024.36865442 Force two-norm initial, final = 2.60272 4.03972e-10 Force max component initial, final = 2.34678 2.50215e-10 Final line search alpha, max atom move = 1 2.50215e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3536 | 2.3536 | 2.3536 | 0.0 | 76.37 Neigh | 0.32746 | 0.32746 | 0.32746 | 0.0 | 10.62 Comm | 0.083769 | 0.083769 | 0.083769 | 0.0 | 2.72 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.03 Other | | 0.316 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174314 -3024.4752 -3024.4752 -436.03016 379.91065 -255.68518 -1432.3159 -3024.4752 0 174400 -3024.4757 -3024.4757 24.307664 -73.5826 71.55038 74.955212 -3024.4757 0 174500 -3024.4757 -3024.4757 0.25438786 0.21535217 0.85507108 -0.30725968 -3024.4757 0 174600 -3024.4757 -3024.4757 2.210405 4.3218416 0.872448 1.4369254 -3024.4757 0 174700 -3024.4757 -3024.4757 -0.019950267 0.10126089 -0.041730354 -0.11938134 -3024.4757 0 174800 -3024.4757 -3024.4757 0.016072658 0.016666821 0.021446231 0.010104922 -3024.4757 0 174900 -3024.4757 -3024.4757 0.0043251553 0.007064408 0.016790982 -0.010879924 -3024.4757 0 175000 -3024.4757 -3024.4757 -0.0020111242 -0.0023400567 -0.0019185271 -0.0017747887 -3024.4757 0 175100 -3024.4757 -3024.4757 1.6335077e-06 -1.9175402e-05 2.5057622e-05 -9.816964e-07 -3024.4757 0 175160 -3024.4757 -3024.4757 4.6979761e-08 6.6865152e-08 -1.1225986e-07 1.8633399e-07 -3024.4757 0 Loop time of 2.3268 on 1 procs for 846 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 = -3024.47521984 -3024.47572073 -3024.47572073 Force two-norm initial, final = 1.49644 3.12347e-10 Force max component initial, final = 1.3595 1.76862e-10 Final line search alpha, max atom move = 1 1.76862e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.815 | 1.815 | 1.815 | 0.0 | 78.01 Neigh | 0.16949 | 0.16949 | 0.16949 | 0.0 | 7.28 Comm | 0.088013 | 0.088013 | 0.088013 | 0.0 | 3.78 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04 Other | | 0.2531 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175160 -3024.8415 -3024.8415 -2076.5093 1054.419 -1670.8918 -5613.0552 -3024.8415 0 175200 -3024.8479 -3024.8479 159.60938 -5.3269982 299.50549 184.64966 -3024.8479 0 175300 -3024.8483 -3024.8483 21.392447 22.790863 12.58058 28.805898 -3024.8483 0 175400 -3024.8484 -3024.8484 -15.240385 -11.77264 -39.783173 5.8346592 -3024.8484 0 175500 -3024.8484 -3024.8484 -9.0296192 -20.948871 -1.792814 -4.3471728 -3024.8484 0 175600 -3024.8484 -3024.8484 0.32726295 0.58637746 0.85967768 -0.46426628 -3024.8484 0 175686 -3024.8484 -3024.8484 0.38411934 0.75789345 -0.74265474 1.1371193 -3024.8484 0 Loop time of 1.29236 on 1 procs for 526 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 = -3024.84151555 -3024.8483615 -3024.8483615 Force two-norm initial, final = 5.87231 0.00151986 Force max component initial, final = 5.3276 0.0010793 Final line search alpha, max atom move = 1 0.0010793 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8365 | 0.8365 | 0.8365 | 0.0 | 64.73 Neigh | 0.28489 | 0.28489 | 0.28489 | 0.0 | 22.04 Comm | 0.048079 | 0.048079 | 0.048079 | 0.0 | 3.72 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.05 Other | | 0.1222 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 175686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175686 -3025.4571 -3025.4571 -3206.2028 2187.4754 -2741.2975 -9064.7862 -3025.4571 0 175700 -3025.4726 -3025.4726 -633.51129 1100.7457 -1589.6056 -1411.674 -3025.4726 0 175800 -3025.476 -3025.476 -54.701707 -1.2098958 -46.770947 -116.12428 -3025.476 0 175900 -3025.476 -3025.476 -4.1832855 -0.31032189 -10.364366 -1.8751681 -3025.476 0 176000 -3025.476 -3025.476 -2.0897551 1.094882 -4.327614 -3.0365334 -3025.476 0 176100 -3025.476 -3025.476 3.7935916 6.0663362 2.9287198 2.3857189 -3025.476 0 176200 -3025.476 -3025.476 0.028180855 -0.12903268 0.037119066 0.17645618 -3025.476 0 176252 -3025.476 -3025.476 0.00043693593 0.00039602867 0.00039182819 0.00052295093 -3025.476 0 Loop time of 1.78341 on 1 procs for 566 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 = -3025.45709554 -3025.47598808 -3025.47598808 Force two-norm initial, final = 9.60362 9.78489e-07 Force max component initial, final = 8.60298 4.9632e-07 Final line search alpha, max atom move = 1 4.9632e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 66.30 Neigh | 0.32014 | 0.32014 | 0.32014 | 0.0 | 17.95 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 7.04 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.04 Other | | 0.1545 | | | 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: 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 = 215 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176252 -3026.2998 -3026.2998 -4506.7452 2751.4245 -3899.0598 -12372.6 -3026.2998 0 176300 -3026.3338 -3026.3338 746.60878 -1062.6699 2152.311 1150.1852 -3026.3338 0 176400 -3026.3352 -3026.3352 -101.54313 -92.33157 -113.15246 -99.145344 -3026.3352 0 176500 -3026.3353 -3026.3353 -7.5167411 1.031552 0.48407426 -24.065849 -3026.3353 0 176600 -3026.3353 -3026.3353 8.9316781 22.319664 22.593458 -18.118088 -3026.3353 0 176700 -3026.3353 -3026.3353 0.74843812 -1.354249 1.815144 1.7844195 -3026.3353 0 176800 -3026.3353 -3026.3353 -0.22285432 0.56741463 -0.85081862 -0.38515898 -3026.3353 0 176900 -3026.3353 -3026.3353 -0.10462166 -0.096072348 -0.20461164 -0.013181005 -3026.3353 0 177000 -3026.3353 -3026.3353 -8.4962026e-07 -7.1900972e-06 -5.1327412e-05 5.5968649e-05 -3026.3353 0 177100 -3026.3353 -3026.3353 -2.4318016e-06 -2.9023824e-06 -2.1182524e-06 -2.2747701e-06 -3026.3353 0 177119 -3026.3353 -3026.3353 -4.4788644e-07 -2.3891633e-08 -1.246451e-06 -7.3316704e-08 -3026.3353 0 Loop time of 3.13601 on 1 procs for 867 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 = -3026.29983914 -3026.33525714 -3026.33525714 Force two-norm initial, final = 13.0959 1.19049e-09 Force max component initial, final = 11.7406 1.18258e-09 Final line search alpha, max atom move = 1 1.18258e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.191 | 2.191 | 2.191 | 0.0 | 69.86 Neigh | 0.45631 | 0.45631 | 0.45631 | 0.0 | 14.55 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 4.55 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.03 Other | | 0.3449 | | | 11.00 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: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 238 Dangerous builds = 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 : 177119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177119 -3027.3295 -3027.3295 -5308.8111 3705.0654 -4943.734 -14687.765 -3027.3295 0 177200 -3027.3801 -3027.3801 452.28489 1281.7016 269.66637 -194.51326 -3027.3801 0 177300 -3027.3813 -3027.3813 -288.33611 -316.00581 -167.93846 -381.06405 -3027.3813 0 177400 -3027.3814 -3027.3814 -5.2330426 -6.8394682 4.0966444 -12.956304 -3027.3814 0 177500 -3027.3814 -3027.3814 -0.17236942 0.0074470674 -0.16020076 -0.36435457 -3027.3814 0 177600 -3027.3814 -3027.3814 -0.61128066 -0.78099761 -0.21054492 -0.84229946 -3027.3814 0 177700 -3027.3814 -3027.3814 -0.0012451487 -0.0013977878 -0.00095306946 -0.0013845887 -3027.3814 0 177800 -3027.3814 -3027.3814 -8.5749491e-07 3.5448972e-06 -2.3833815e-06 -3.7340004e-06 -3027.3814 0 177884 -3027.3814 -3027.3814 -2.2841867e-07 -3.2264668e-07 -6.9508763e-08 -2.9310056e-07 -3027.3814 0 Loop time of 2.84141 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 = -3027.32952435 -3027.38135683 -3027.38135683 Force two-norm initial, final = 15.7349 4.56192e-10 Force max component initial, final = 13.9346 3.05996e-10 Final line search alpha, max atom move = 1 3.05996e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9374 | 1.9374 | 1.9374 | 0.0 | 68.18 Neigh | 0.57845 | 0.57845 | 0.57845 | 0.0 | 20.36 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 3.98 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.03 Other | | 0.2115 | | | 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: 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 = 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 : 177884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177884 -3028.468 -3028.468 -5879.7438 4500.7776 -5976.8493 -16163.16 -3028.468 0 177900 -3028.5212 -3028.5212 -623.71559 -976.55265 -721.12622 -173.4679 -3028.5212 0 178000 -3028.5299 -3028.5299 458.93309 30.910359 848.58165 497.30725 -3028.5299 0 178100 -3028.5302 -3028.5302 -54.016189 -45.736637 -50.058347 -66.253583 -3028.5302 0 178200 -3028.5302 -3028.5302 -4.5194023 -6.85325 -6.0802203 -0.62473657 -3028.5302 0 178300 -3028.5302 -3028.5302 9.7533929 22.250057 8.7461897 -1.736068 -3028.5302 0 178400 -3028.5302 -3028.5302 -1.4289792 -0.11826105 -3.6909017 -0.47777491 -3028.5302 0 178500 -3028.5302 -3028.5302 0.34515637 0.07270378 0.34135418 0.62141115 -3028.5302 0 178600 -3028.5302 -3028.5302 -0.0082738793 -0.029916326 -0.010386969 0.015481658 -3028.5302 0 178666 -3028.5302 -3028.5302 -0.018921016 -0.026837544 -0.0129721 -0.016953406 -3028.5302 0 Loop time of 3.00641 on 1 procs for 782 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 = -3028.46799183 -3028.53024953 -3028.53024953 Force two-norm initial, final = 17.5538 3.99687e-05 Force max component initial, final = 15.3306 2.54449e-05 Final line search alpha, max atom move = 1 2.54449e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0397 | 2.0397 | 2.0397 | 0.0 | 67.85 Neigh | 0.50589 | 0.50589 | 0.50589 | 0.0 | 16.83 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 5.98 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.03 Other | | 0.28 | | | 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: 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 = 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 : 178666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178666 -3029.5806 -3029.5806 -5600.912 5515.9455 -6829.5655 -15489.116 -3029.5806 0 178700 -3029.6349 -3029.6349 231.08848 998.45865 -1123.5349 818.34173 -3029.6349 0 178800 -3029.6388 -3029.6388 -72.387351 -83.179695 -38.454696 -95.52766 -3029.6388 0 178900 -3029.6388 -3029.6388 9.2250233 -2.8154725 35.040369 -4.5498265 -3029.6388 0 179000 -3029.6388 -3029.6388 -2.8860579 -22.871786 12.247605 1.9660079 -3029.6388 0 179100 -3029.6388 -3029.6388 -2.8853836 -10.66441 -2.8468707 4.8551296 -3029.6388 0 179200 -3029.6388 -3029.6388 -0.86429907 0.35463594 -3.5977979 0.65026471 -3029.6388 0 179300 -3029.6388 -3029.6388 0.00051366452 0.019303282 0.00094965625 -0.018711945 -3029.6388 0 179400 -3029.6388 -3029.6388 3.7893572e-07 -2.6562288e-05 2.9238743e-05 -1.5396478e-06 -3029.6388 0 179495 -3029.6388 -3029.6388 5.853048e-08 1.9200828e-07 -5.0605815e-08 3.4188977e-08 -3029.6388 0 Loop time of 1.97167 on 1 procs for 829 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 = -3029.58063181 -3029.63882301 -3029.63882301 Force two-norm initial, final = 17.4988 2.20065e-10 Force max component initial, final = 14.6874 1.81991e-10 Final line search alpha, max atom move = 1 1.81991e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 69.23 Neigh | 0.328 | 0.328 | 0.328 | 0.0 | 16.64 Comm | 0.090354 | 0.090354 | 0.090354 | 0.0 | 4.58 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.05 Other | | 0.1872 | | | 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: 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 = 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 : 179495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179495 -3030.4545 -3030.4545 -4238.8007 6451.5039 -7388.2436 -11779.662 -3030.4545 0 179500 -3030.4779 -3030.4779 -1405.9031 2271.8044 -7261.0948 771.58089 -3030.4779 0 179600 -3030.4895 -3030.4895 -68.715456 -116.31011 -17.37821 -72.458053 -3030.4895 0 179700 -3030.4898 -3030.4898 -7.7972233 -7.5088091 -12.312226 -3.5706346 -3030.4898 0 179800 -3030.4898 -3030.4898 -3.2175494 -0.6515372 -8.2614694 -0.73964149 -3030.4898 0 179900 -3030.4898 -3030.4898 0.55416977 1.9492176 0.037246293 -0.32395456 -3030.4898 0 180000 -3030.4898 -3030.4898 -0.34458472 -0.13478059 -0.14313919 -0.75583439 -3030.4898 0 180100 -3030.4898 -3030.4898 -0.083207536 -0.20037081 0.13392097 -0.18317276 -3030.4898 0 180200 -3030.4898 -3030.4898 0.057367174 0.040237113 0.11398145 0.017882962 -3030.4898 0 180300 -3030.4898 -3030.4898 0.00035721682 -0.017070927 -0.011522534 0.029665111 -3030.4898 0 180400 -3030.4898 -3030.4898 -0.00040709723 0.00072460626 0.0010050222 -0.0029509201 -3030.4898 0 180500 -3030.4898 -3030.4898 2.1249111e-06 1.2068923e-05 -5.5770941e-06 -1.1709543e-07 -3030.4898 0 180538 -3030.4898 -3030.4898 -6.9650133e-08 5.0696519e-07 -1.8236195e-06 1.1077039e-06 -3030.4898 0 Loop time of 3.56639 on 1 procs for 1043 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 = -3030.45448454 -3030.48980046 -3030.48980046 Force two-norm initial, final = 14.9668 3.06341e-09 Force max component initial, final = 11.1673 1.72881e-09 Final line search alpha, max atom move = 1 1.72881e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6495 | 2.6495 | 2.6495 | 0.0 | 74.29 Neigh | 0.39464 | 0.39464 | 0.39464 | 0.0 | 11.07 Comm | 0.17565 | 0.17565 | 0.17565 | 0.0 | 4.93 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.013332 | 0.013332 | 0.013332 | 0.0 | 0.37 Other | | 0.333 | | | 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: 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 = 182 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180538 -3030.8086 -3030.8086 -1572.6055 7350.3408 -7387.7727 -4680.3845 -3030.8086 0 180600 -3030.8153 -3030.8153 -28.8561 -28.141666 -40.268445 -18.158189 -3030.8153 0 180700 -3030.8155 -3030.8155 -16.435988 -10.806346 -21.22222 -17.279397 -3030.8155 0 180800 -3030.8155 -3030.8155 2.9707348 3.6640057 7.5980003 -2.3498016 -3030.8155 0 180900 -3030.8155 -3030.8155 0.80472988 0.98041887 0.73415062 0.69962016 -3030.8155 0 180928 -3030.8155 -3030.8155 0.07536976 0.048675845 0.17244155 0.004991885 -3030.8155 0 Loop time of 1.50845 on 1 procs for 390 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 = -3030.80860513 -3030.8155231 -3030.8155231 Force two-norm initial, final = 10.9228 0.00026637 Force max component initial, final = 7.00245 0.000163472 Final line search alpha, max atom move = 1 0.000163472 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 66.60 Neigh | 0.3242 | 0.3242 | 0.3242 | 0.0 | 21.49 Comm | 0.045662 | 0.045662 | 0.045662 | 0.0 | 3.03 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.03 Other | | 0.1334 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180928 -3030.3762 -3030.3762 2320.1109 7677.2616 -6777.6485 6060.7195 -3030.3762 0 181000 -3030.3858 -3030.3858 108.77621 -374.01835 97.783335 602.56364 -3030.3858 0 181100 -3030.386 -3030.386 13.487366 -1.7759277 -3.4387371 45.676762 -3030.386 0 181200 -3030.386 -3030.386 -2.4834976 -2.9284339 -1.9963798 -2.5256791 -3030.386 0 181300 -3030.386 -3030.386 0.87376016 0.20359496 -0.88777067 3.3054562 -3030.386 0 181400 -3030.386 -3030.386 0.14278772 0.30700955 -0.26166876 0.38302237 -3030.386 0 181500 -3030.386 -3030.386 -0.011187146 -0.046602564 0.026954468 -0.013913343 -3030.386 0 181600 -3030.386 -3030.386 0.01285375 0.032903574 -0.0070694836 0.012727161 -3030.386 0 181700 -3030.386 -3030.386 1.9800232e-05 1.906364e-05 1.9821089e-05 2.0515967e-05 -3030.386 0 181705 -3030.386 -3030.386 -0.00023850194 -0.00020375701 -0.00035228886 -0.00015945995 -3030.386 0 Loop time of 2.73897 on 1 procs for 777 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 = -3030.37622106 -3030.38597992 -3030.38597992 Force two-norm initial, final = 11.4303 4.15057e-07 Force max component initial, final = 7.27637 3.33995e-07 Final line search alpha, max atom move = 1 3.33995e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9824 | 1.9824 | 1.9824 | 0.0 | 72.38 Neigh | 0.34395 | 0.34395 | 0.34395 | 0.0 | 12.56 Comm | 0.09267 | 0.09267 | 0.09267 | 0.0 | 3.38 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.03 Other | | 0.3189 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 162 Dangerous builds = 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 : 181705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181705 -3029.0591 -3029.0591 6985.5824 7353.817 -5485.5486 19088.479 -3029.0591 0 181800 -3029.1372 -3029.1372 67.235478 -49.960102 289.70611 -38.039575 -3029.1372 0 181900 -3029.1376 -3029.1376 25.691824 -50.422098 229.3061 -101.80853 -3029.1376 0 182000 -3029.1376 -3029.1376 -9.7055444 -25.941027 10.254947 -13.430553 -3029.1376 0 182100 -3029.1376 -3029.1376 0.23934693 -1.2062275 1.2799348 0.64433356 -3029.1376 0 182200 -3029.1376 -3029.1376 1.514001 4.0756746 4.3798926 -3.9135641 -3029.1376 0 182300 -3029.1376 -3029.1376 0.16299003 -0.38897227 0.096570793 0.78137157 -3029.1376 0 182400 -3029.1376 -3029.1376 -0.025931219 -0.17399124 -0.1113343 0.20753188 -3029.1376 0 182500 -3029.1376 -3029.1376 0.0391379 0.032729225 0.020563449 0.064121027 -3029.1376 0 182600 -3029.1376 -3029.1376 0.00021781619 0.00042747244 -0.00043985762 0.00066583375 -3029.1376 0 Loop time of 3.30244 on 1 procs for 895 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 = -3029.0590773 -3029.13759501 -3029.13759501 Force two-norm initial, final = 20.8856 8.7063e-07 Force max component initial, final = 18.0934 6.31074e-07 Final line search alpha, max atom move = 1 6.31074e-07 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3411 | 2.3411 | 2.3411 | 0.0 | 70.89 Neigh | 0.52093 | 0.52093 | 0.52093 | 0.0 | 15.77 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 4.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.03 Other | | 0.3035 | | | 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: 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 = 239 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 : 182600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182600 -3027.0304 -3027.0304 10948.651 6159.7156 -3917.0185 30603.256 -3027.0304 0 182700 -3027.2206 -3027.2206 189.2261 -136.6552 -173.2062 877.5397 -3027.2206 0 182800 -3027.2218 -3027.2218 -11.498911 -51.842269 -8.2362784 25.581815 -3027.2218 0 182900 -3027.2219 -3027.2219 18.058043 27.431476 38.247952 -11.5053 -3027.2219 0 183000 -3027.2219 -3027.2219 3.4872781 1.3610675 3.6007614 5.5000053 -3027.2219 0 183100 -3027.2219 -3027.2219 -10.903362 -16.673117 -11.325808 -4.7111598 -3027.2219 0 183200 -3027.2219 -3027.2219 0.20688277 0.26701964 0.55618066 -0.202552 -3027.2219 0 183300 -3027.2219 -3027.2219 -0.1305837 -0.078240855 0.020670082 -0.33418033 -3027.2219 0 183400 -3027.2219 -3027.2219 0.0010814197 -0.0033941824 0.0068126725 -0.00017423101 -3027.2219 0 183500 -3027.2219 -3027.2219 1.781775e-05 5.4187403e-06 9.1359453e-06 3.8898564e-05 -3027.2219 0 183600 -3027.2219 -3027.2219 -2.1678338e-06 -1.3380001e-06 -4.2339306e-06 -9.3157074e-07 -3027.2219 0 183611 -3027.2219 -3027.2219 -1.7440388e-07 -1.6183485e-07 -3.1665573e-07 -4.4721076e-08 -3027.2219 0 Loop time of 3.40524 on 1 procs for 1011 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.03035747 -3027.22186707 -3027.22186707 Force two-norm initial, final = 31.2387 3.69095e-10 Force max component initial, final = 29.0158 3.00383e-10 Final line search alpha, max atom move = 1 3.00383e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5027 | 2.5027 | 2.5027 | 0.0 | 73.49 Neigh | 0.45898 | 0.45898 | 0.45898 | 0.0 | 13.48 Comm | 0.18125 | 0.18125 | 0.18125 | 0.0 | 5.32 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.03 Other | | 0.2609 | | | 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: 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 = 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 : 183611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183611 -3024.6254 -3024.6254 13713.355 4475.3383 -2433.9564 39098.683 -3024.6254 0 183700 -3024.9139 -3024.9139 43.000756 1069.779 -222.74007 -718.0367 -3024.9139 0 183800 -3024.9173 -3024.9173 -6.8860884 -9.713231 19.980482 -30.925516 -3024.9173 0 183900 -3024.9174 -3024.9174 -4.3792267 -3.6060765 -3.2575698 -6.2740337 -3024.9174 0 184000 -3024.9174 -3024.9174 6.187563 -12.239152 6.449689 24.352152 -3024.9174 0 184100 -3024.9174 -3024.9174 -0.40445214 -0.13461345 -0.49584264 -0.58290034 -3024.9174 0 184200 -3024.9174 -3024.9174 -0.59791092 -0.67025269 -0.23454684 -0.88893323 -3024.9174 0 184217 -3024.9174 -3024.9174 -0.44339426 -0.66304089 -1.16113 0.49398811 -3024.9174 0 Loop time of 2.96501 on 1 procs for 606 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.62538405 -3024.91736366 -3024.91736366 Force two-norm initial, final = 39.1569 0.00148808 Force max component initial, final = 37.0861 0.00110198 Final line search alpha, max atom move = 1 0.00110198 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8882 | 1.8882 | 1.8882 | 0.0 | 63.68 Neigh | 0.78092 | 0.78092 | 0.78092 | 0.0 | 26.34 Comm | 0.089174 | 0.089174 | 0.089174 | 0.0 | 3.01 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0046618 | 0.0046618 | 0.0046618 | 0.0 | 0.16 Other | | 0.2018 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 184217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184217 -3022.1595 -3022.1595 14509.493 2455.0111 -1355.3017 42428.769 -3022.1595 0 184300 -3022.4903 -3022.4903 405.72861 -101.31502 1187.0759 131.42492 -3022.4903 0 184400 -3022.4946 -3022.4946 43.631962 119.3939 -32.092852 43.594834 -3022.4946 0 184500 -3022.4947 -3022.4947 -24.261627 -22.748295 -28.946198 -21.090388 -3022.4947 0 184600 -3022.4947 -3022.4947 2.79306 2.9523775 2.6940396 2.7327628 -3022.4947 0 184700 -3022.4947 -3022.4947 -1.9988049 0.071791945 -7.6222613 1.5540548 -3022.4947 0 184800 -3022.4947 -3022.4947 -1.3445481 -3.5781543 -0.21425872 -0.24123128 -3022.4947 0 184900 -3022.4947 -3022.4947 0.017830228 0.019366083 0.0042511269 0.029873473 -3022.4947 0 185000 -3022.4947 -3022.4947 1.4516112e-06 0.00043393696 -0.0010032942 0.00057371205 -3022.4947 0 185100 -3022.4947 -3022.4947 -1.0101621e-09 5.5524056e-08 1.4427749e-07 -2.0283204e-07 -3022.4947 0 185200 -3022.4947 -3022.4947 7.5345478e-08 9.0706523e-08 -2.6976807e-08 1.6230672e-07 -3022.4947 0 185281 -3022.4947 -3022.4947 4.3123023e-08 -1.5473677e-07 1.2139965e-07 1.6270619e-07 -3022.4947 0 Loop time of 3.72365 on 1 procs for 1064 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 = -3022.159498 -3022.49468314 -3022.49468314 Force two-norm initial, final = 42.2448 2.47583e-10 Force max component initial, final = 40.2665 1.54401e-10 Final line search alpha, max atom move = 1 1.54401e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6451 | 2.6451 | 2.6451 | 0.0 | 71.04 Neigh | 0.5556 | 0.5556 | 0.5556 | 0.0 | 14.92 Comm | 0.25171 | 0.25171 | 0.25171 | 0.0 | 6.76 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.04 Other | | 0.2694 | | | 7.23 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: 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 = 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 : 185281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185281 -3019.8228 -3019.8228 14099.353 603.95967 -611.38978 42305.49 -3019.8228 0 185300 -3020.1118 -3020.1118 -2191.1631 -4162.4889 -3048.5546 637.55429 -3020.1118 0 185400 -3020.148 -3020.148 -333.49881 643.4088 -1025.977 -617.92822 -3020.148 0 185500 -3020.1497 -3020.1497 49.144773 72.37397 84.662085 -9.6017361 -3020.1497 0 185600 -3020.1498 -3020.1498 25.080498 16.065467 41.566189 17.609839 -3020.1498 0 185700 -3020.1498 -3020.1498 -3.5843031 -1.4788846 -5.2105451 -4.0634798 -3020.1498 0 185800 -3020.1498 -3020.1498 -0.92218154 -0.42134138 -1.1139584 -1.2312448 -3020.1498 0 185900 -3020.1498 -3020.1498 -0.0048987605 0.021051017 -0.016882594 -0.018864705 -3020.1498 0 186000 -3020.1498 -3020.1498 0.0456298 0.048720517 0.052547243 0.035621641 -3020.1498 0 186100 -3020.1498 -3020.1498 2.7511377e-06 1.4115217e-05 8.8629165e-06 -1.4724721e-05 -3020.1498 0 186200 -3020.1498 -3020.1498 8.7420308e-08 5.2932629e-08 1.2934897e-07 7.9979327e-08 -3020.1498 0 186215 -3020.1498 -3020.1498 4.4846507e-07 -1.0258958e-06 1.1420112e-06 1.2292798e-06 -3020.1498 0 Loop time of 2.41038 on 1 procs for 934 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 = -3019.82279628 -3020.14976022 -3020.14976022 Force two-norm initial, final = 42.0193 1.8872e-09 Force max component initial, final = 40.1734 1.16725e-09 Final line search alpha, max atom move = 1 1.16725e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 71.54 Neigh | 0.35117 | 0.35117 | 0.35117 | 0.0 | 14.57 Comm | 0.080708 | 0.080708 | 0.080708 | 0.0 | 3.35 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.04 Other | | 0.2527 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 231 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 : 186215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186215 -3017.7094 -3017.7094 13170.511 -333.03934 -167.16199 40011.735 -3017.7094 0 186300 -3017.9936 -3017.9936 231.98834 1173.5561 -422.47802 -55.113073 -3017.9936 0 186400 -3017.9961 -3017.9961 186.62234 210.49295 119.49563 229.87845 -3017.9961 0 186500 -3017.9967 -3017.9967 -8.8291431 -9.993676 -8.928634 -7.5651193 -3017.9967 0 186600 -3017.9968 -3017.9968 -19.360231 -25.429369 -24.958724 -7.6925986 -3017.9968 0 186700 -3017.9968 -3017.9968 -1.1665733 -5.8637049 1.4582061 0.90577895 -3017.9968 0 186791 -3017.9968 -3017.9968 1.5084364 0.38930146 2.0170657 2.1189421 -3017.9968 0 Loop time of 2.33931 on 1 procs for 576 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 = -3017.70939649 -3017.99675436 -3017.99675436 Force two-norm initial, final = 39.6937 0.00284809 Force max component initial, final = 38.0183 0.0020133 Final line search alpha, max atom move = 1 0.0020133 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4131 | 1.4131 | 1.4131 | 0.0 | 60.41 Neigh | 0.56737 | 0.56737 | 0.56737 | 0.0 | 24.25 Comm | 0.1121 | 0.1121 | 0.1121 | 0.0 | 4.79 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.03 Other | | 0.2459 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 186791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186791 -3015.8525 -3015.8525 11753.235 -1085.9823 28.320579 36317.367 -3015.8525 0 186800 -3016.0378 -3016.0378 -9961.2083 -9977.2949 -21110.404 1204.0739 -3016.0378 0 186900 -3016.0868 -3016.0868 38.393 -49.45329 46.766475 117.86582 -3016.0868 0 187000 -3016.0879 -3016.0879 -357.22779 -552.87575 -165.97233 -352.83531 -3016.0879 0 187100 -3016.088 -3016.088 -22.070533 -30.904901 2.4965029 -37.803201 -3016.088 0 187200 -3016.088 -3016.088 -0.36068868 -0.47750118 -0.70903021 0.10446535 -3016.088 0 187300 -3016.088 -3016.088 -0.15740039 -2.2797781 0.14974818 1.6578288 -3016.088 0 187400 -3016.088 -3016.088 0.32860067 0.76576227 0.18201696 0.038022792 -3016.088 0 187500 -3016.088 -3016.088 -0.38191671 -0.47396587 -0.7879745 0.11619024 -3016.088 0 187600 -3016.088 -3016.088 -0.026350032 -0.0088890205 -0.085710347 0.015549273 -3016.088 0 187700 -3016.088 -3016.088 -0.027660315 -0.040660855 -0.021515449 -0.020804641 -3016.088 0 187800 -3016.088 -3016.088 -0.0013983051 -0.00434921 0.0024866315 -0.0023323367 -3016.088 0 187900 -3016.088 -3016.088 0.00034615426 0.0019815302 -0.0011729162 0.00022984876 -3016.088 0 187980 -3016.088 -3016.088 2.230808e-06 2.6404011e-06 2.1439326e-06 1.9080903e-06 -3016.088 0 Loop time of 4.25675 on 1 procs for 1189 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.852537 -3016.08795976 -3016.08795976 Force two-norm initial, final = 36.0066 4.11345e-09 Force max component initial, final = 34.5282 2.5119e-09 Final line search alpha, max atom move = 1 2.5119e-09 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4439 | 3.4439 | 3.4439 | 0.0 | 80.90 Neigh | 0.34504 | 0.34504 | 0.34504 | 0.0 | 8.11 Comm | 0.14056 | 0.14056 | 0.14056 | 0.0 | 3.30 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.01 Modify | 0.017654 | 0.017654 | 0.017654 | 0.0 | 0.41 Other | | 0.3093 | | | 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: 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 : 187980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187980 -3014.2639 -3014.2639 10193.747 -1374.676 190.26654 31765.649 -3014.2639 0 188000 -3014.4233 -3014.4233 660.5247 -3252.2458 2921.0842 2312.7358 -3014.4233 0 188100 -3014.444 -3014.444 575.83845 858.4894 525.40471 343.62123 -3014.444 0 188200 -3014.4444 -3014.4444 -27.870736 -40.247894 -5.77495 -37.589364 -3014.4444 0 188300 -3014.4444 -3014.4444 -0.89745053 -1.1376222 -9.4519288 7.8971994 -3014.4444 0 188400 -3014.4444 -3014.4444 -3.1022737 -9.7985374 0.016597697 0.47511845 -3014.4444 0 188500 -3014.4444 -3014.4444 -1.3821109 -0.56855218 -1.1925909 -2.3851897 -3014.4444 0 188600 -3014.4444 -3014.4444 -0.018523747 -0.018254086 -0.024521863 -0.012795291 -3014.4444 0 188628 -3014.4444 -3014.4444 -0.0043675974 -0.0017320655 -0.0072219479 -0.0041487788 -3014.4444 0 Loop time of 2.64744 on 1 procs for 648 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 = -3014.26385533 -3014.4443953 -3014.4443953 Force two-norm initial, final = 31.4929 8.27997e-06 Force max component initial, final = 30.2173 6.87295e-06 Final line search alpha, max atom move = 1 6.87295e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.761 | 1.761 | 1.761 | 0.0 | 66.52 Neigh | 0.48129 | 0.48129 | 0.48129 | 0.0 | 18.18 Comm | 0.085707 | 0.085707 | 0.085707 | 0.0 | 3.24 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.03 Other | | 0.3184 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 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 : 188628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188628 -3012.9308 -3012.9308 8395.9311 -1758.6099 122.84436 26823.559 -3012.9308 0 188700 -3013.0594 -3013.0594 507.96695 1385.5958 136.25391 2.0511613 -3013.0594 0 188800 -3013.0613 -3013.0613 -141.61877 -299.26355 -23.352855 -102.23991 -3013.0613 0 188900 -3013.0616 -3013.0616 -2.4483809 -17.906458 7.5327191 3.0285966 -3013.0616 0 189000 -3013.0616 -3013.0616 15.382311 1.3923762 30.438119 14.316436 -3013.0616 0 189100 -3013.0616 -3013.0616 1.170276 1.7194621 1.7786758 0.012690228 -3013.0616 0 189200 -3013.0616 -3013.0616 -0.2687253 0.019707263 0.26084054 -1.0867237 -3013.0616 0 189300 -3013.0616 -3013.0616 0.25816514 -0.83961272 0.10438705 1.5097211 -3013.0616 0 189400 -3013.0616 -3013.0616 0.70918954 0.50145121 0.92853447 0.69758296 -3013.0616 0 189447 -3013.0616 -3013.0616 -0.076898061 -0.034662245 -0.072306407 -0.12372553 -3013.0616 0 Loop time of 3.41415 on 1 procs for 819 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 = -3012.93082524 -3013.06160506 -3013.06160506 Force two-norm initial, final = 26.6208 0.000221488 Force max component initial, final = 25.5287 0.000117753 Final line search alpha, max atom move = 1 0.000117753 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2806 | 2.2806 | 2.2806 | 0.0 | 66.80 Neigh | 0.67556 | 0.67556 | 0.67556 | 0.0 | 19.79 Comm | 0.18565 | 0.18565 | 0.18565 | 0.0 | 5.44 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.03 Other | | 0.2711 | | | 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: 59625 ave 59625 max 59625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59625 Ave neighs/atom = 514.009 Neighbor list builds = 298 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189447 -3011.8418 -3011.8418 6851.9665 -1666.7769 156.38588 22066.291 -3011.8418 0 189500 -3011.9272 -3011.9272 -572.73573 -603.64832 -393.47235 -721.08651 -3011.9272 0 189600 -3011.9311 -3011.9311 -0.43015515 32.963105 3.1379253 -37.391495 -3011.9311 0 189700 -3011.9312 -3011.9312 1.7677785 39.307576 -17.457435 -16.546805 -3011.9312 0 189800 -3011.9312 -3011.9312 -1.0112635 -10.437073 16.90412 -9.5008376 -3011.9312 0 189900 -3011.9312 -3011.9312 -2.3891401 -2.4326716 -1.7102937 -3.024455 -3011.9312 0 190000 -3011.9312 -3011.9312 -0.57731109 -0.63397754 -0.6594138 -0.43854192 -3011.9312 0 190100 -3011.9312 -3011.9312 -0.008113904 0.01760242 -0.014675004 -0.027269127 -3011.9312 0 190200 -3011.9312 -3011.9312 1.7118694e-08 2.6340113e-05 -3.318063e-05 6.891873e-06 -3011.9312 0 190283 -3011.9312 -3011.9312 1.1468993e-07 1.8731482e-07 3.6138035e-08 1.2061693e-07 -3011.9312 0 Loop time of 3.37879 on 1 procs for 836 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 = -3011.84178604 -3011.93122541 -3011.93122541 Force two-norm initial, final = 21.9066 2.22402e-10 Force max component initial, final = 21.01 1.78419e-10 Final line search alpha, max atom move = 1 1.78419e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2658 | 2.2658 | 2.2658 | 0.0 | 67.06 Neigh | 0.73482 | 0.73482 | 0.73482 | 0.0 | 21.75 Comm | 0.10022 | 0.10022 | 0.10022 | 0.0 | 2.97 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.03 Other | | 0.2767 | | | 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: 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 = 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 : 190283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190283 -3010.9837 -3010.9837 5383.5723 -1482.8938 184.59886 17449.012 -3010.9837 0 190300 -3011.0323 -3011.0323 108.79873 -279.1564 413.9424 191.6102 -3011.0323 0 190400 -3011.04 -3011.04 -62.420265 62.910724 -42.772026 -207.39949 -3011.04 0 190500 -3011.0403 -3011.0403 27.569718 40.894509 -25.624049 67.438693 -3011.0403 0 190600 -3011.0403 -3011.0403 -0.0063277122 7.314654 -13.08393 5.7502928 -3011.0403 0 190700 -3011.0403 -3011.0403 -1.1752042 -0.69794889 -1.7616746 -1.0659891 -3011.0403 0 190800 -3011.0403 -3011.0403 0.032915048 0.14772223 0.024973699 -0.073950782 -3011.0403 0 190900 -3011.0403 -3011.0403 0.021708255 0.00012040357 0.072990054 -0.0079856933 -3011.0403 0 190901 -3011.0403 -3011.0403 -0.071228334 0.011767897 -0.155503 -0.0699499 -3011.0403 0 Loop time of 2.42278 on 1 procs for 618 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 = -3010.98368333 -3011.04026568 -3011.04026568 Force two-norm initial, final = 17.329 0.000189995 Force max component initial, final = 16.6197 0.00014815 Final line search alpha, max atom move = 1 0.00014815 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6155 | 1.6155 | 1.6155 | 0.0 | 66.68 Neigh | 0.43735 | 0.43735 | 0.43735 | 0.0 | 18.05 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 5.46 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.03 Other | | 0.2368 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 190901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190901 -3010.3462 -3010.3462 3963.7207 -1135.0906 150.51103 12875.742 -3010.3462 0 191000 -3010.3776 -3010.3776 282.11269 121.81377 325.67399 398.85032 -3010.3776 0 191100 -3010.3778 -3010.3778 9.6902229 6.7727591 4.540479 17.757431 -3010.3778 0 191200 -3010.3779 -3010.3779 -10.421899 -0.87371588 -11.455197 -18.936783 -3010.3779 0 191300 -3010.3779 -3010.3779 -0.033957638 -0.83938546 1.1158641 -0.3783516 -3010.3779 0 191400 -3010.3779 -3010.3779 0.08325788 -0.25970094 0.3053932 0.20408138 -3010.3779 0 191500 -3010.3779 -3010.3779 0.013984673 -0.019233467 0.022222703 0.038964785 -3010.3779 0 191600 -3010.3779 -3010.3779 0.0073188103 0.021513649 -0.023371778 0.02381456 -3010.3779 0 191700 -3010.3779 -3010.3779 -9.0305448e-06 9.3866511e-05 -0.00010923276 -1.1725387e-05 -3010.3779 0 191788 -3010.3779 -3010.3779 7.1983075e-09 -1.2188337e-07 1.757727e-07 -3.2294408e-08 -3010.3779 0 Loop time of 3.3751 on 1 procs for 887 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 = -3010.34621476 -3010.37785461 -3010.37785461 Force two-norm initial, final = 12.7938 4.66316e-10 Force max component initial, final = 12.2673 1.67499e-10 Final line search alpha, max atom move = 1 1.67499e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.486 | 2.486 | 2.486 | 0.0 | 73.66 Neigh | 0.43538 | 0.43538 | 0.43538 | 0.0 | 12.90 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 4.39 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.03 Other | | 0.3041 | | | 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: 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 = 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 : 191788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191788 -3009.9204 -3009.9204 2588.2251 -889.91158 43.273179 8611.3136 -3009.9204 0 191800 -3009.9317 -3009.9317 25.967544 -66.818172 246.56718 -101.84638 -3009.9317 0 191900 -3009.9346 -3009.9346 57.895752 80.535004 162.38214 -69.229888 -3009.9346 0 192000 -3009.9346 -3009.9346 -1.4457224 -0.55880779 -10.402069 6.6237095 -3009.9346 0 192100 -3009.9346 -3009.9346 -4.1037899 -3.6757388 -5.165939 -3.469692 -3009.9346 0 192200 -3009.9346 -3009.9346 -0.16235759 -0.089461987 0.0099554861 -0.40756626 -3009.9346 0 192300 -3009.9346 -3009.9346 0.069985659 0.046650874 0.11588226 0.047423843 -3009.9346 0 192400 -3009.9346 -3009.9346 0.0030353517 -0.0019564738 0.0067498999 0.0043126288 -3009.9346 0 192500 -3009.9346 -3009.9346 -8.6453287e-05 -8.6666221e-05 -8.6155922e-05 -8.6537716e-05 -3009.9346 0 192600 -3009.9346 -3009.9346 -5.2360762e-08 -4.7295492e-07 2.7589228e-07 3.9980351e-08 -3009.9346 0 192601 -3009.9346 -3009.9346 -1.4264447e-07 -3.014773e-07 -1.5814015e-07 3.1684058e-08 -3009.9346 0 Loop time of 3.12009 on 1 procs for 813 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 = -3009.9203881 -3009.93462428 -3009.93462428 Force two-norm initial, final = 8.56321 3.64395e-10 Force max component initial, final = 8.2062 2.8734e-10 Final line search alpha, max atom move = 1 2.8734e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3135 | 2.3135 | 2.3135 | 0.0 | 74.15 Neigh | 0.31131 | 0.31131 | 0.31131 | 0.0 | 9.98 Comm | 0.18164 | 0.18164 | 0.18164 | 0.0 | 5.82 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.03 Other | | 0.3124 | | | 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: 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 = 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 : 192601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192601 -3009.6994 -3009.6994 1351.0386 -327.01648 -17.467398 4397.5996 -3009.6994 0 192700 -3009.7032 -3009.7032 -0.040846198 -11.201339 28.388225 -17.309425 -3009.7032 0 192800 -3009.7033 -3009.7033 2.8756726 2.7696487 2.0980251 3.7593442 -3009.7033 0 192900 -3009.7033 -3009.7033 -3.1778731 0.32231854 -5.1600805 -4.6958574 -3009.7033 0 193000 -3009.7033 -3009.7033 0.23797846 1.0748411 -0.55804311 0.19713739 -3009.7033 0 193100 -3009.7033 -3009.7033 0.018701901 0.029735845 0.0318275 -0.0054576406 -3009.7033 0 193200 -3009.7033 -3009.7033 0.021409739 -0.0010888546 0.020458275 0.044859796 -3009.7033 0 193300 -3009.7033 -3009.7033 0.00021289242 0.0010749658 -0.00039805529 -3.8233228e-05 -3009.7033 0 193400 -3009.7033 -3009.7033 -1.1345471e-07 -1.4779636e-07 5.6119656e-07 -7.5376434e-07 -3009.7033 0 193437 -3009.7033 -3009.7033 -5.6986673e-08 -2.1384588e-09 -1.8868193e-07 1.9860366e-08 -3009.7033 0 Loop time of 2.75954 on 1 procs for 836 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 = -3009.69942431 -3009.70328048 -3009.70328048 Force two-norm initial, final = 4.36662 1.9208e-10 Force max component initial, final = 4.19133 1.79845e-10 Final line search alpha, max atom move = 1 1.79845e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1445 | 2.1445 | 2.1445 | 0.0 | 77.71 Neigh | 0.25528 | 0.25528 | 0.25528 | 0.0 | 9.25 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 4.28 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.04 Other | | 0.2403 | | | 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: 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 = 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 : 193437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193437 -3009.6814 -3009.6814 209.29023 108.11528 44.507737 475.24767 -3009.6814 0 193500 -3009.6814 -3009.6814 30.3026 8.2317135 61.598197 21.077889 -3009.6814 0 193600 -3009.6814 -3009.6814 -0.27138864 -0.63377975 -0.64538657 0.46500042 -3009.6814 0 193700 -3009.6814 -3009.6814 -0.37308367 -0.42245648 -1.3653304 0.66853584 -3009.6814 0 193800 -3009.6814 -3009.6814 0.034507369 0.094951192 0.06102657 -0.052455655 -3009.6814 0 193900 -3009.6814 -3009.6814 0.06268803 0.054933328 0.021572847 0.11155792 -3009.6814 0 194000 -3009.6814 -3009.6814 0.0003962388 0.0005590594 0.00064165403 -1.1997014e-05 -3009.6814 0 194100 -3009.6814 -3009.6814 -7.7631714e-07 -9.9105756e-07 -8.1474115e-07 -5.2315273e-07 -3009.6814 0 194164 -3009.6814 -3009.6814 -2.6947412e-08 -2.7095288e-08 -2.0575563e-08 -3.3171385e-08 -3009.6814 0 Loop time of 2.46693 on 1 procs for 727 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 = -3009.68138933 -3009.68143144 -3009.68143144 Force two-norm initial, final = 0.481483 5.79709e-11 Force max component initial, final = 0.452991 3.1618e-11 Final line search alpha, max atom move = 1 3.1618e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9723 | 1.9723 | 1.9723 | 0.0 | 79.95 Neigh | 0.18372 | 0.18372 | 0.18372 | 0.0 | 7.45 Comm | 0.10257 | 0.10257 | 0.10257 | 0.0 | 4.16 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.03 Other | | 0.2073 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194164 -3009.8655 -3009.8655 -1026.0444 281.38958 27.814315 -3387.337 -3009.8655 0 194200 -3009.8677 -3009.8677 -150.2831 -316.02241 -160.34981 25.52291 -3009.8677 0 194300 -3009.8679 -3009.8679 -0.011624795 -7.223345 5.6206575 1.5678131 -3009.8679 0 194400 -3009.8679 -3009.8679 4.0997119 3.2117501 5.5854895 3.5018961 -3009.8679 0 194500 -3009.8679 -3009.8679 0.23027827 0.054910948 1.0859935 -0.45006959 -3009.8679 0 194600 -3009.8679 -3009.8679 -0.049970919 -0.0017152357 0.087564734 -0.23576226 -3009.8679 0 194700 -3009.8679 -3009.8679 -0.054132604 -0.26520651 -0.12383952 0.22664822 -3009.8679 0 194800 -3009.8679 -3009.8679 0.10059514 0.071033095 0.091445074 0.13930726 -3009.8679 0 194900 -3009.8679 -3009.8679 -0.0045064374 0.022444213 -0.043231567 0.0072680413 -3009.8679 0 195000 -3009.8679 -3009.8679 -0.0072384299 -0.00060435112 -0.011648152 -0.0094627868 -3009.8679 0 195092 -3009.8679 -3009.8679 -0.00020594981 -0.00035317547 -0.00021632881 -4.8345153e-05 -3009.8679 0 Loop time of 3.3135 on 1 procs for 928 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 = -3009.86548302 -3009.86789261 -3009.86789261 Force two-norm initial, final = 3.36838 3.98692e-07 Force max component initial, final = 3.22874 3.36618e-07 Final line search alpha, max atom move = 1 3.36618e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.594 | 2.594 | 2.594 | 0.0 | 78.28 Neigh | 0.28666 | 0.28666 | 0.28666 | 0.0 | 8.65 Comm | 0.099682 | 0.099682 | 0.099682 | 0.0 | 3.01 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.03 Other | | 0.3319 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195092 -3010.2533 -3010.2533 -2237.3013 709.73869 -90.532904 -7331.1097 -3010.2533 0 195100 -3010.2607 -3010.2607 -230.36512 -324.94652 256.25221 -622.40104 -3010.2607 0 195200 -3010.2642 -3010.2642 -26.42822 37.605892 -77.163553 -39.726999 -3010.2642 0 195300 -3010.2643 -3010.2643 -2.1847514 -0.98866577 -9.0874044 3.5218161 -3010.2643 0 195400 -3010.2643 -3010.2643 0.40757365 -2.3531231 4.0858475 -0.51000345 -3010.2643 0 195500 -3010.2643 -3010.2643 -0.31109429 -0.40847331 -0.31763266 -0.2071769 -3010.2643 0 195600 -3010.2643 -3010.2643 0.013842696 0.070400905 0.00029489973 -0.029167717 -3010.2643 0 195658 -3010.2643 -3010.2643 0.00013094226 0.00015097667 -0.00053188096 0.00077373106 -3010.2643 0 Loop time of 2.16402 on 1 procs for 566 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.25326078 -3010.26430456 -3010.26430456 Force two-norm initial, final = 7.28368 1.19299e-06 Force max component initial, final = 6.98743 7.37457e-07 Final line search alpha, max atom move = 1 7.37457e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6084 | 1.6084 | 1.6084 | 0.0 | 74.32 Neigh | 0.29133 | 0.29133 | 0.29133 | 0.0 | 13.46 Comm | 0.056412 | 0.056412 | 0.056412 | 0.0 | 2.61 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.207 | | | 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: 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 = 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 : 195658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195658 -3010.8507 -3010.8507 -3464.6194 856.85861 -139.00777 -11111.709 -3010.8507 0 195700 -3010.8754 -3010.8754 -911.17577 220.17071 -2322.6055 -631.09257 -3010.8754 0 195800 -3010.8767 -3010.8767 -29.551392 -26.753412 -89.625443 27.72468 -3010.8767 0 195900 -3010.8767 -3010.8767 22.926261 45.818682 4.9440136 18.016088 -3010.8767 0 196000 -3010.8767 -3010.8767 -1.746526 2.301673 -5.3450507 -2.1962002 -3010.8767 0 196100 -3010.8767 -3010.8767 -1.0090263 -2.4306396 -0.27720027 -0.31923903 -3010.8767 0 196200 -3010.8767 -3010.8767 -0.10443067 -0.028265791 -0.19897276 -0.086053473 -3010.8767 0 196300 -3010.8767 -3010.8767 -0.18496644 -0.13415233 -0.24910709 -0.1716399 -3010.8767 0 196400 -3010.8767 -3010.8767 0.0025908293 -0.031880837 0.032813499 0.0068398262 -3010.8767 0 196500 -3010.8767 -3010.8767 0.00059794271 0.0024797868 -0.00059099468 -9.4964008e-05 -3010.8767 0 196600 -3010.8767 -3010.8767 -3.8986277e-05 -0.00016516552 -4.1349127e-05 8.9555815e-05 -3010.8767 0 196700 -3010.8767 -3010.8767 -2.0264943e-05 -2.0466363e-05 -1.419644e-05 -2.6132026e-05 -3010.8767 0 196800 -3010.8767 -3010.8767 1.808117e-08 1.7080652e-08 -5.0878776e-08 8.8041633e-08 -3010.8767 0 196844 -3010.8767 -3010.8767 6.4116519e-08 4.6723052e-08 1.1266473e-08 1.3436003e-07 -3010.8767 0 Loop time of 4.24712 on 1 procs for 1186 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 = -3010.85074397 -3010.87667838 -3010.87667838 Force two-norm initial, final = 11.0237 1.62089e-10 Force max component initial, final = 10.5894 1.28043e-10 Final line search alpha, max atom move = 1 1.28043e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1328 | 3.1328 | 3.1328 | 0.0 | 73.76 Neigh | 0.4524 | 0.4524 | 0.4524 | 0.0 | 10.65 Comm | 0.16476 | 0.16476 | 0.16476 | 0.0 | 3.88 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.01 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.03 Other | | 0.4953 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 190 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196844 -3011.6683 -3011.6683 -4489.2896 1296.3292 -88.617285 -14675.581 -3011.6683 0 196900 -3011.7137 -3011.7137 404.31496 -49.655193 643.18051 619.41956 -3011.7137 0 197000 -3011.7149 -3011.7149 13.018228 15.422047 15.45312 8.1795184 -3011.7149 0 197100 -3011.715 -3011.715 1.3213283 15.267321 26.41233 -37.715666 -3011.715 0 197200 -3011.715 -3011.715 -1.2451081 -1.1964256 -4.8396509 2.300752 -3011.715 0 197300 -3011.715 -3011.715 -0.028008755 0.06482218 -0.020336315 -0.12851213 -3011.715 0 197330 -3011.715 -3011.715 1.0272923 0.18316856 1.1200049 1.7787035 -3011.715 0 Loop time of 2.23273 on 1 procs for 486 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 = -3011.66832616 -3011.7150012 -3011.7150012 Force two-norm initial, final = 14.5823 0.00203496 Force max component initial, final = 13.9828 0.00169474 Final line search alpha, max atom move = 1 0.00169474 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2748 | 1.2748 | 1.2748 | 0.0 | 57.10 Neigh | 0.67911 | 0.67911 | 0.67911 | 0.0 | 30.42 Comm | 0.11502 | 0.11502 | 0.11502 | 0.0 | 5.15 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.03 Other | | 0.1631 | | | 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: 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 = 271 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 : 197330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197330 -3012.7161 -3012.7161 -5772.9239 1309.9091 -214.83053 -18413.85 -3012.7161 0 197400 -3012.7889 -3012.7889 -311.01461 204.83025 -937.96929 -199.90481 -3012.7889 0 197500 -3012.7906 -3012.7906 -44.956595 -80.660311 -67.525691 13.316216 -3012.7906 0 197600 -3012.7907 -3012.7907 -12.254644 -0.092359003 -26.82744 -9.8441333 -3012.7907 0 197700 -3012.7907 -3012.7907 -0.55353936 -0.50086283 -1.3284971 0.16874182 -3012.7907 0 197800 -3012.7907 -3012.7907 3.2876172 2.5029834 5.7862065 1.5736617 -3012.7907 0 197900 -3012.7907 -3012.7907 0.10290554 0.066234293 0.11623184 0.12625049 -3012.7907 0 198000 -3012.7907 -3012.7907 -0.0073658607 0.014326581 -0.021069771 -0.015354393 -3012.7907 0 198100 -3012.7907 -3012.7907 4.2884233e-06 1.5356245e-05 1.9307706e-05 -2.1798682e-05 -3012.7907 0 198188 -3012.7907 -3012.7907 1.7272487e-07 -5.4946463e-08 2.6585398e-07 3.0726708e-07 -3012.7907 0 Loop time of 2.89778 on 1 procs for 858 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.71611202 -3012.79065933 -3012.79065933 Force two-norm initial, final = 18.2714 4.03139e-10 Force max component initial, final = 17.5399 2.92683e-10 Final line search alpha, max atom move = 1 2.92683e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9805 | 1.9805 | 1.9805 | 0.0 | 68.35 Neigh | 0.59113 | 0.59113 | 0.59113 | 0.0 | 20.40 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 3.59 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.03 Other | | 0.221 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 198188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198188 -3014.006 -3014.006 -6982.8174 1323.2151 -208.49804 -22063.169 -3014.006 0 198200 -3014.0925 -3014.0925 755.62917 255.83344 1274.8866 736.16743 -3014.0925 0 198300 -3014.1141 -3014.1141 -255.17423 -993.96905 766.19446 -537.74812 -3014.1141 0 198400 -3014.1149 -3014.1149 -23.208766 -1.7360401 -41.394685 -26.495572 -3014.1149 0 198500 -3014.1149 -3014.1149 0.3683255 -34.12125 0.40715411 34.819073 -3014.1149 0 198600 -3014.1149 -3014.1149 1.5054147 1.121822 -0.022997325 3.4174193 -3014.1149 0 198700 -3014.1149 -3014.1149 -0.81643487 -0.64973568 -0.39478704 -1.4047819 -3014.1149 0 198800 -3014.1149 -3014.1149 0.065731489 0.081282809 0.061338874 0.054572783 -3014.1149 0 198894 -3014.1149 -3014.1149 0.0055962189 0.0055577498 0.0058820351 0.0053488719 -3014.1149 0 Loop time of 2.1557 on 1 procs for 706 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 = -3014.00597455 -3014.11492388 -3014.11492388 Force two-norm initial, final = 21.8778 1.13821e-05 Force max component initial, final = 21.0088 5.59889e-06 Final line search alpha, max atom move = 1 5.59889e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 68.59 Neigh | 0.39213 | 0.39213 | 0.39213 | 0.0 | 18.19 Comm | 0.075057 | 0.075057 | 0.075057 | 0.0 | 3.48 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.03 Other | | 0.209 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 198894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198894 -3015.5494 -3015.5494 -8158.4849 1216.538 -185.8934 -25506.099 -3015.5494 0 198900 -3015.6486 -3015.6486 -5102.9351 -4947.2738 -8193.4173 -2168.1143 -3015.6486 0 199000 -3015.6965 -3015.6965 154.98502 330.00369 -220.00504 354.95641 -3015.6965 0 199100 -3015.6983 -3015.6983 0.18549525 58.173297 -2.403614 -55.213198 -3015.6983 0 199200 -3015.6983 -3015.6983 -2.6983497 6.3584829 -7.6197578 -6.8337741 -3015.6983 0 199300 -3015.6983 -3015.6983 -0.33108159 -0.82947863 -0.5153972 0.35163105 -3015.6983 0 199400 -3015.6983 -3015.6983 0.20378504 0.22600317 0.26928441 0.11606755 -3015.6983 0 199500 -3015.6983 -3015.6983 -0.18633384 -0.22491506 -0.08577219 -0.24831427 -3015.6983 0 199600 -3015.6983 -3015.6983 0.17454859 -0.00089211111 0.16173485 0.36280305 -3015.6983 0 199700 -3015.6983 -3015.6983 0.00039379635 0.00053101726 0.00024542797 0.00040494381 -3015.6983 0 199800 -3015.6983 -3015.6983 -6.688667e-07 -2.285408e-06 -4.3892147e-06 4.6680225e-06 -3015.6983 0 199866 -3015.6983 -3015.6983 5.3448752e-08 -3.799798e-08 6.4309747e-08 1.3403449e-07 -3015.6983 0 Loop time of 2.53077 on 1 procs for 972 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 = -3015.54943395 -3015.69834115 -3015.69834115 Force two-norm initial, final = 25.2849 1.6862e-10 Force max component initial, final = 24.2772 1.27577e-10 Final line search alpha, max atom move = 1 1.27577e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9192 | 1.9192 | 1.9192 | 0.0 | 75.83 Neigh | 0.21632 | 0.21632 | 0.21632 | 0.0 | 8.55 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 4.23 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.04 Other | | 0.287 | | | 11.34 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: 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 = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199866 -3017.3513 -3017.3513 -9264.7317 947.53588 -60.86925 -28680.862 -3017.3513 0 199900 -3017.5266 -3017.5266 -430.29699 -1020.2129 -180.94307 -89.734938 -3017.5266 0 200000 -3017.5446 -3017.5446 -87.961968 -98.600476 -53.555049 -111.73038 -3017.5446 0 200100 -3017.5448 -3017.5448 6.3958064 8.196975 8.9779752 2.0124689 -3017.5448 0 200200 -3017.5448 -3017.5448 -3.2471883 5.5188327 -13.005264 -2.2551332 -3017.5448 0 200300 -3017.5448 -3017.5448 -6.3571354 5.8167885 1.7322607 -26.620455 -3017.5448 0 200400 -3017.5448 -3017.5448 0.63983712 1.0086558 -0.15917354 1.0700291 -3017.5448 0 200500 -3017.5448 -3017.5448 -0.022577985 0.1855457 -0.025877722 -0.22740193 -3017.5448 0 200600 -3017.5448 -3017.5448 0.0039960985 -0.025964445 -0.043880226 0.081832967 -3017.5448 0 200604 -3017.5448 -3017.5448 0.010373272 -0.10937407 -0.15278227 0.29327616 -3017.5448 0 Loop time of 2.92458 on 1 procs for 738 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 = -3017.35126711 -3017.54483639 -3017.54483639 Force two-norm initial, final = 28.4288 0.00033208 Force max component initial, final = 27.286 0.000279018 Final line search alpha, max atom move = 1 0.000279018 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0103 | 2.0103 | 2.0103 | 0.0 | 68.74 Neigh | 0.60175 | 0.60175 | 0.60175 | 0.0 | 20.58 Comm | 0.098143 | 0.098143 | 0.098143 | 0.0 | 3.36 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.013586 | 0.013586 | 0.013586 | 0.0 | 0.46 Other | | 0.2006 | | | 6.86 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: 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 = 257 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 : 200604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200604 -3019.4065 -3019.4065 -10321.204 396.75122 50.253544 -31410.617 -3019.4065 0 200700 -3019.6403 -3019.6403 -101.30146 -72.833728 -155.37319 -75.697471 -3019.6403 0 200800 -3019.6433 -3019.6433 -45.943007 -89.191743 -62.596855 13.959577 -3019.6433 0 200900 -3019.6433 -3019.6433 0.90288061 -5.0337015 -2.3208995 10.063243 -3019.6433 0 201000 -3019.6433 -3019.6433 -0.31380969 -3.3278938 -0.73434325 3.120808 -3019.6433 0 201100 -3019.6433 -3019.6433 1.3395398 1.4293953 2.5925933 -0.0033691267 -3019.6433 0 201200 -3019.6433 -3019.6433 -0.67120019 -1.3704218 -0.12783459 -0.51534422 -3019.6433 0 201300 -3019.6433 -3019.6433 -0.5593455 -0.5019873 -0.5976314 -0.57841781 -3019.6433 0 201400 -3019.6433 -3019.6433 3.7372131e-05 0.00093055988 9.0849069e-05 -0.00090929255 -3019.6433 0 201494 -3019.6433 -3019.6433 6.8296794e-06 7.3996652e-06 8.3061378e-06 4.7832352e-06 -3019.6433 0 Loop time of 2.45993 on 1 procs for 890 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 = -3019.40649954 -3019.64332758 -3019.64332758 Force two-norm initial, final = 31.1377 1.16574e-08 Force max component initial, final = 29.867 7.89387e-09 Final line search alpha, max atom move = 1 7.89387e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7092 | 1.7092 | 1.7092 | 0.0 | 69.48 Neigh | 0.44205 | 0.44205 | 0.44205 | 0.0 | 17.97 Comm | 0.099818 | 0.099818 | 0.099818 | 0.0 | 4.06 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.04 Other | | 0.2076 | | | 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: 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 = 250 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 : 201494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201494 -3021.6739 -3021.6739 -11186.619 -434.06924 254.96748 -33380.755 -3021.6739 0 201500 -3021.8562 -3021.8562 -6464.0152 -8027.3239 -9120.0163 -2244.7053 -3021.8562 0 201600 -3021.9466 -3021.9466 -70.051696 -5.3289396 -111.19459 -93.631562 -3021.9466 0 201700 -3021.9475 -3021.9475 -18.010228 -17.97862 -16.629072 -19.422993 -3021.9475 0 201800 -3021.9475 -3021.9475 -5.9300457 -14.490543 -7.259512 3.9599181 -3021.9475 0 201900 -3021.9475 -3021.9475 2.1807219 -34.570073 7.3432219 33.769016 -3021.9475 0 202000 -3021.9475 -3021.9475 -0.29983243 -2.6110583 6.3493758 -4.6378148 -3021.9475 0 202100 -3021.9475 -3021.9475 0.27826816 0.1093369 0.56320346 0.16226413 -3021.9475 0 202200 -3021.9475 -3021.9475 0.10383178 0.10685634 0.11776808 0.086870928 -3021.9475 0 202300 -3021.9475 -3021.9475 0.00014587819 -0.00062653526 0.00043910043 0.0006250694 -3021.9475 0 202400 -3021.9475 -3021.9475 9.2857609e-07 -6.8633172e-06 -1.2774595e-06 1.0926505e-05 -3021.9475 0 202439 -3021.9475 -3021.9475 -2.0452854e-06 -6.4925205e-06 9.7185592e-06 -9.361895e-06 -3021.9475 0 Loop time of 2.67616 on 1 procs for 945 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 = -3021.67386566 -3021.94754513 -3021.94754513 Force two-norm initial, final = 33.106 1.45474e-08 Force max component initial, final = 31.7219 9.23052e-09 Final line search alpha, max atom move = 1 9.23052e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8834 | 1.8834 | 1.8834 | 0.0 | 70.38 Neigh | 0.43933 | 0.43933 | 0.43933 | 0.0 | 16.42 Comm | 0.09174 | 0.09174 | 0.09174 | 0.0 | 3.43 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.04 Other | | 0.2602 | | | 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: 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 = 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 : 202439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202439 -3024.073 -3024.073 -11447.793 -1612.349 944.79626 -33675.825 -3024.073 0 202500 -3024.3497 -3024.3497 -382.7207 -239.82546 -345.8609 -562.47573 -3024.3497 0 202600 -3024.3584 -3024.3584 -610.51306 -631.66561 -244.37966 -955.49393 -3024.3584 0 202700 -3024.3588 -3024.3588 -7.8797277 62.908892 -108.5268 21.978725 -3024.3588 0 202800 -3024.3588 -3024.3588 -19.052795 9.0247657 -54.246529 -11.936622 -3024.3588 0 202900 -3024.3588 -3024.3588 0.12865941 0.030398241 -0.37099414 0.72657412 -3024.3588 0 203000 -3024.3588 -3024.3588 0.0085419325 -0.0069438598 -0.00016084901 0.032730506 -3024.3588 0 203100 -3024.3588 -3024.3588 0.013002281 0.015086767 0.010179635 0.013740442 -3024.3588 0 203200 -3024.3588 -3024.3588 -0.00016098622 -8.1569084e-05 -8.1208914e-05 -0.00032018066 -3024.3588 0 203300 -3024.3588 -3024.3588 2.6360931e-07 2.206918e-07 3.5046618e-07 2.1966995e-07 -3024.3588 0 203353 -3024.3588 -3024.3588 6.2294751e-08 -1.2781907e-07 3.5383597e-08 2.7931973e-07 -3024.3588 0 Loop time of 3.51176 on 1 procs for 914 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 = -3024.07302449 -3024.35882856 -3024.35882856 Force two-norm initial, final = 33.4824 2.98575e-10 Force max component initial, final = 31.9827 2.65297e-10 Final line search alpha, max atom move = 1 2.65297e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4081 | 2.4081 | 2.4081 | 0.0 | 68.57 Neigh | 0.67055 | 0.67055 | 0.67055 | 0.0 | 19.09 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 3.62 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.03 Other | | 0.3045 | | | 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: 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 = 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 : 203353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203353 -3026.4392 -3026.4392 -11146.236 -3052.0103 1691.4357 -32078.134 -3026.4392 0 203400 -3026.6848 -3026.6848 709.46301 1108.1906 1221.0675 -200.86909 -3026.6848 0 203500 -3026.7005 -3026.7005 -100.14993 -170.75554 -62.694985 -66.999253 -3026.7005 0 203600 -3026.7008 -3026.7008 -19.563359 -5.3694536 -27.773821 -25.546803 -3026.7008 0 203700 -3026.7008 -3026.7008 8.5456173 -11.231712 0.2969105 36.571653 -3026.7008 0 203800 -3026.7008 -3026.7008 -0.81471438 -0.15419579 -3.1757661 0.88581876 -3026.7008 0 203900 -3026.7008 -3026.7008 -6.1547785 1.5594979 -10.792197 -9.2316363 -3026.7008 0 204000 -3026.7008 -3026.7008 -0.98543317 -3.2709673 -1.0681245 1.3827923 -3026.7008 0 204100 -3026.7008 -3026.7008 0.0013674052 0.0014483762 0.030434342 -0.027780503 -3026.7008 0 204200 -3026.7008 -3026.7008 -0.0013636132 0.013509046 -0.0061117938 -0.011488091 -3026.7008 0 204300 -3026.7008 -3026.7008 8.2728524e-08 1.5696442e-05 -7.19348e-05 5.6486544e-05 -3026.7008 0 204400 -3026.7008 -3026.7008 -7.4852746e-07 -5.0345963e-06 -3.5725744e-07 3.1462714e-06 -3026.7008 0 204451 -3026.7008 -3026.7008 -1.5353383e-06 -1.8287278e-06 -8.2955345e-07 -1.9477336e-06 -3026.7008 0 Loop time of 2.43244 on 1 procs for 1098 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 = -3026.43922352 -3026.70078895 -3026.70078895 Force two-norm initial, final = 32.0384 3.03696e-09 Force max component initial, final = 30.4471 1.84889e-09 Final line search alpha, max atom move = 1 1.84889e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 69.38 Neigh | 0.40711 | 0.40711 | 0.40711 | 0.0 | 16.74 Comm | 0.08169 | 0.08169 | 0.08169 | 0.0 | 3.36 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.014858 | 0.014858 | 0.014858 | 0.0 | 0.61 Other | | 0.241 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 204451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204451 -3028.5278 -3028.5278 -9669.8415 -4677.6992 2920.1995 -27252.025 -3028.5278 0 204500 -3028.712 -3028.712 -1003.3419 716.72834 -895.261 -2831.493 -3028.712 0 204600 -3028.7172 -3028.7172 -456.37677 -19.521083 -733.18776 -616.42146 -3028.7172 0 204700 -3028.7174 -3028.7174 4.5956399 11.041426 8.8718426 -6.1263491 -3028.7174 0 204800 -3028.7174 -3028.7174 -1.5286436 -16.277331 6.8067928 4.8846074 -3028.7174 0 204900 -3028.7174 -3028.7174 0.67456905 0.71907843 0.71558117 0.58904756 -3028.7174 0 204973 -3028.7174 -3028.7174 0.018685551 0.0098368279 -0.2584335 0.30465333 -3028.7174 0 Loop time of 2.16936 on 1 procs for 522 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 = -3028.52783626 -3028.71744435 -3028.71744435 Force two-norm initial, final = 27.6021 0.000400667 Force max component initial, final = 25.852 0.000289033 Final line search alpha, max atom move = 1 0.000289033 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 61.33 Neigh | 0.52727 | 0.52727 | 0.52727 | 0.0 | 24.31 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 4.83 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.03 Other | | 0.2061 | | | 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: 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 = 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 : 204973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204973 -3030.0291 -3030.0291 -6968.5391 -6282.2554 4515.2333 -19138.595 -3030.0291 0 205000 -3030.1119 -3030.1119 -498.06123 2511.8724 -2277.8106 -1728.2455 -3030.1119 0 205100 -3030.1217 -3030.1217 -171.4502 26.825139 -210.49758 -330.67815 -3030.1217 0 205200 -3030.1218 -3030.1218 19.790668 28.354143 17.844347 13.173515 -3030.1218 0 205300 -3030.1218 -3030.1218 3.3716186 -5.2604319 4.0124637 11.362824 -3030.1218 0 205400 -3030.1218 -3030.1218 0.20357122 -0.13196293 -0.19423035 0.93690695 -3030.1218 0 205500 -3030.1218 -3030.1218 -0.099016225 -0.41309945 0.4599009 -0.34385013 -3030.1218 0 205600 -3030.1218 -3030.1218 -0.0013180142 -0.00016257459 -0.003780807 -1.0661124e-05 -3030.1218 0 205700 -3030.1218 -3030.1218 2.6704084e-06 2.2924163e-05 4.1748724e-05 -5.6661662e-05 -3030.1218 0 205796 -3030.1218 -3030.1218 2.7911063e-07 4.4274559e-07 -1.5440822e-07 5.4899453e-07 -3030.1218 0 Loop time of 3.22783 on 1 procs for 823 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 = -3030.02913443 -3030.12178455 -3030.12178455 Force two-norm initial, final = 20.4058 6.88245e-10 Force max component initial, final = 18.1472 5.206e-10 Final line search alpha, max atom move = 1 5.206e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3184 | 2.3184 | 2.3184 | 0.0 | 71.83 Neigh | 0.49785 | 0.49785 | 0.49785 | 0.0 | 15.42 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 3.37 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.03 Other | | 0.3015 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 205796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205796 -3030.7106 -3030.7106 -3187.076 -7461.6707 6287.57 -8387.1274 -3030.7106 0 205800 -3030.7209 -3030.7209 2507.349 -888.219 8431.2404 -20.974547 -3030.7209 0 205900 -3030.7284 -3030.7284 404.66829 183.0068 771.47116 259.52691 -3030.7284 0 206000 -3030.7286 -3030.7286 -14.449767 -6.5892814 -11.66015 -25.099869 -3030.7286 0 206100 -3030.7286 -3030.7286 5.1660788 28.130273 -5.8003251 -6.8317112 -3030.7286 0 206200 -3030.7286 -3030.7286 -1.9033101 -5.7691493 2.3862432 -2.3270241 -3030.7286 0 206300 -3030.7286 -3030.7286 -0.014545272 -0.10818463 0.06705973 -0.0025109218 -3030.7286 0 206400 -3030.7286 -3030.7286 -0.040864622 -0.21968848 0.13474662 -0.037652005 -3030.7286 0 206500 -3030.7286 -3030.7286 -0.0063255484 0.0040138001 -0.011321724 -0.011668722 -3030.7286 0 206600 -3030.7286 -3030.7286 3.5265913e-08 3.4183996e-08 -9.6767189e-09 8.1290462e-08 -3030.7286 0 206626 -3030.7286 -3030.7286 -6.0904381e-08 -3.4658724e-08 -8.5342894e-08 -6.2711526e-08 -3030.7286 0 Loop time of 3.11699 on 1 procs for 830 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.71055884 -3030.72863316 -3030.72863316 Force two-norm initial, final = 12.4572 1.96517e-10 Force max component initial, final = 7.95018 8.08691e-11 Final line search alpha, max atom move = 1 8.08691e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2766 | 2.2766 | 2.2766 | 0.0 | 73.04 Neigh | 0.42534 | 0.42534 | 0.42534 | 0.0 | 13.65 Comm | 0.11804 | 0.11804 | 0.11804 | 0.0 | 3.79 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.03 Other | | 0.2958 | | | 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: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206626 -3030.5486 -3030.5486 900.38875 -7609.7237 7567.73 2743.16 -3030.5486 0 206700 -3030.552 -3030.552 -22.114803 8.8555243 -53.352054 -21.84788 -3030.552 0 206800 -3030.552 -3030.552 1.7122753 15.953512 -1.7434596 -9.0732269 -3030.552 0 206900 -3030.552 -3030.552 -1.3917065 -0.20124766 -2.5353694 -1.4385023 -3030.552 0 207000 -3030.552 -3030.552 -0.76823129 -0.86177931 -0.7659224 -0.67699216 -3030.552 0 207071 -3030.552 -3030.552 -0.12646842 -0.23100319 -0.074509422 -0.073892658 -3030.552 0 Loop time of 1.20301 on 1 procs for 445 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 = -3030.54862157 -3030.55201049 -3030.55201049 Force two-norm initial, final = 10.5317 0.000252691 Force max component initial, final = 7.21233 0.000219 Final line search alpha, max atom move = 1 0.000219 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87751 | 0.87751 | 0.87751 | 0.0 | 72.94 Neigh | 0.19527 | 0.19527 | 0.19527 | 0.0 | 16.23 Comm | 0.035696 | 0.035696 | 0.035696 | 0.0 | 2.97 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.04 Other | | 0.0939 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207071 -3029.6057 -3029.6057 5082.4198 1072.5975 544.19455 13630.467 -3029.6057 0 207100 -3029.6432 -3029.6432 2324.7275 4200.3663 1255.8931 1517.9232 -3029.6432 0 207200 -3029.6462 -3029.6462 -6.127926 6.1326788 -5.7713184 -18.745138 -3029.6462 0 207300 -3029.6464 -3029.6464 18.295195 6.9995967 30.499369 17.38662 -3029.6464 0 207400 -3029.6464 -3029.6464 9.4084365 14.813603 5.5883551 7.8233513 -3029.6464 0 207500 -3029.6464 -3029.6464 -0.46922836 4.1811864 -2.7399859 -2.8488856 -3029.6464 0 207600 -3029.6464 -3029.6464 -0.43403846 -0.53847752 -0.5808918 -0.18274605 -3029.6464 0 207700 -3029.6464 -3029.6464 0.026515317 -0.014635893 -0.027149382 0.12133123 -3029.6464 0 207800 -3029.6464 -3029.6464 0.20394594 0.22637428 -0.14149124 0.52695477 -3029.6464 0 207900 -3029.6464 -3029.6464 -3.7478852e-05 -0.0016152273 0.00019012589 0.0013126649 -3029.6464 0 208000 -3029.6464 -3029.6464 5.172726e-05 -0.00059148384 7.213959e-05 0.00067452603 -3029.6464 0 208096 -3029.6464 -3029.6464 4.1242738e-07 3.1318798e-06 4.3781065e-06 -6.2727041e-06 -3029.6464 0 Loop time of 2.90652 on 1 procs for 1025 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 = -3029.60574362 -3029.64636953 -3029.64636953 Force two-norm initial, final = 13.6081 1.79376e-08 Force max component initial, final = 12.9191 5.94504e-09 Final line search alpha, max atom move = 1 5.94504e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1434 | 2.1434 | 2.1434 | 0.0 | 73.74 Neigh | 0.32147 | 0.32147 | 0.32147 | 0.0 | 11.06 Comm | 0.1343 | 0.1343 | 0.1343 | 0.0 | 4.62 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.04 Other | | 0.3058 | | | 10.52 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 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 : 208096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208096 -3028.6842 -3028.6842 4864.3273 -6555.7269 7234.3378 13914.371 -3028.6842 0 208100 -3028.696 -3028.696 -12779.598 -21315.295 -15285.646 -1737.8527 -3028.696 0 208200 -3028.7283 -3028.7283 -280.40711 -191.21334 -568.37013 -81.637864 -3028.7283 0 208300 -3028.7284 -3028.7284 23.249005 -16.001854 25.409153 60.339716 -3028.7284 0 208400 -3028.7284 -3028.7284 -13.155629 -24.848591 -23.742034 9.1237374 -3028.7284 0 208500 -3028.7284 -3028.7284 -3.9208401 -4.6393216 -0.58785542 -6.5353434 -3028.7284 0 208600 -3028.7284 -3028.7284 3.7013856 2.3387624 5.86864 2.8967545 -3028.7284 0 208700 -3028.7284 -3028.7284 0.035858433 -0.039074373 0.14740006 -0.00075039297 -3028.7284 0 208727 -3028.7284 -3028.7284 -0.079277757 -0.069634442 -0.24239963 0.074200798 -3028.7284 0 Loop time of 2.56113 on 1 procs for 631 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 = -3028.68422887 -3028.72842369 -3028.72842369 Force two-norm initial, final = 16.6685 0.000266403 Force max component initial, final = 13.1908 0.000229803 Final line search alpha, max atom move = 1 0.000229803 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 63.62 Neigh | 0.57119 | 0.57119 | 0.57119 | 0.0 | 22.30 Comm | 0.14363 | 0.14363 | 0.14363 | 0.0 | 5.61 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.03 Other | | 0.216 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 208727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208727 -3027.4963 -3027.4963 6537.7288 -5624.5948 6979.0469 18258.734 -3027.4963 0 208800 -3027.5657 -3027.5657 -33.607542 501.02801 -986.36241 384.51178 -3027.5657 0 208900 -3027.5671 -3027.5671 -9.4650953 -32.991583 23.349236 -18.752939 -3027.5671 0 209000 -3027.5671 -3027.5671 -5.3050913 1.2618541 -9.2079349 -7.9691932 -3027.5671 0 209100 -3027.5671 -3027.5671 -18.249487 -12.27243 -34.639719 -7.8363126 -3027.5671 0 209200 -3027.5671 -3027.5671 -0.38623489 -0.36492821 1.6718337 -2.4656101 -3027.5671 0 209297 -3027.5671 -3027.5671 0.078860947 0.80655876 -0.53508723 -0.034888687 -3027.5671 0 Loop time of 2.29686 on 1 procs for 570 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 = -3027.49632767 -3027.56709766 -3027.56709766 Force two-norm initial, final = 20.0439 0.000993601 Force max component initial, final = 17.3127 0.000765107 Final line search alpha, max atom move = 1 0.000765107 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.557 | 1.557 | 1.557 | 0.0 | 67.79 Neigh | 0.46361 | 0.46361 | 0.46361 | 0.0 | 20.18 Comm | 0.088594 | 0.088594 | 0.088594 | 0.0 | 3.86 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.03 Other | | 0.1869 | | | 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: 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 = 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 : 209297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209297 -3026.2995 -3026.2995 6695.6195 -4843.5717 6193.2292 18737.201 -3026.2995 0 209300 -3026.3107 -3026.3107 6957.5333 3006.6039 -408.07164 18274.068 -3026.3107 0 209400 -3026.3737 -3026.3737 -134.65104 461.04054 -466.54717 -398.44649 -3026.3737 0 209500 -3026.374 -3026.374 -3.1891768 -55.579838 60.782074 -14.769766 -3026.374 0 209600 -3026.374 -3026.374 -6.38914 -6.9688842 -7.907079 -4.2914569 -3026.374 0 209700 -3026.374 -3026.374 7.7121085 3.9230288 3.9099939 15.303303 -3026.374 0 209800 -3026.374 -3026.374 -1.4026026 -0.50906431 -3.0838892 -0.61485422 -3026.374 0 209900 -3026.374 -3026.374 -0.5201187 -1.9424229 0.045050216 0.3370166 -3026.374 0 209956 -3026.374 -3026.374 -0.074361524 -0.050327537 -0.00088104244 -0.17187599 -3026.374 0 Loop time of 2.16374 on 1 procs for 659 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 = -3026.29948218 -3026.37397497 -3026.37397497 Force two-norm initial, final = 20.0768 0.000174492 Force max component initial, final = 17.7711 0.000163005 Final line search alpha, max atom move = 1 0.000163005 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 69.44 Neigh | 0.41487 | 0.41487 | 0.41487 | 0.0 | 19.17 Comm | 0.077242 | 0.077242 | 0.077242 | 0.0 | 3.57 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.03 Other | | 0.1682 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 217 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 : 209956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209956 -3025.2255 -3025.2255 6108.6103 -3970.471 5125.5015 17170.801 -3025.2255 0 210000 -3025.2841 -3025.2841 -2.4625086 174.15215 68.991122 -250.53079 -3025.2841 0 210100 -3025.287 -3025.287 526.41395 721.3861 315.68281 542.17293 -3025.287 0 210200 -3025.2871 -3025.2871 -32.556659 -52.757677 -6.6960299 -38.216269 -3025.2871 0 210300 -3025.2871 -3025.2871 1.9950134 -2.1751554 6.2570636 1.903132 -3025.2871 0 210400 -3025.2871 -3025.2871 -0.29600048 -0.49050517 -0.097123814 -0.30037246 -3025.2871 0 210500 -3025.2871 -3025.2871 0.00013100539 -0.00039302675 0.0010887018 -0.00030265884 -3025.2871 0 210600 -3025.2871 -3025.2871 -6.4251012e-06 -5.9446263e-06 -1.7232997e-06 -1.1607378e-05 -3025.2871 0 210661 -3025.2871 -3025.2871 2.2248877e-07 4.0012157e-08 3.0801647e-07 3.194377e-07 -3025.2871 0 Loop time of 1.51478 on 1 procs for 705 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 = -3025.22548028 -3025.2871184 -3025.2871184 Force two-norm initial, final = 18.1488 3.18473e-09 Force max component initial, final = 16.29 6.73843e-10 Final line search alpha, max atom move = 1 6.73843e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 75.47 Neigh | 0.20204 | 0.20204 | 0.20204 | 0.0 | 13.34 Comm | 0.050499 | 0.050499 | 0.050499 | 0.0 | 3.33 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.05 Other | | 0.1181 | | | 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: 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 = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210661 -3024.3438 -3024.3438 5140.6496 -2980.7141 4043.9386 14358.724 -3024.3438 0 210700 -3024.3839 -3024.3839 -582.93667 319.52466 -912.09553 -1156.2391 -3024.3839 0 210800 -3024.3864 -3024.3864 -16.426816 -25.148319 -13.513546 -10.618583 -3024.3864 0 210900 -3024.3865 -3024.3865 -28.336658 -62.512538 25.24189 -47.739326 -3024.3865 0 211000 -3024.3865 -3024.3865 -5.3743864 -17.948179 8.3317506 -6.5067307 -3024.3865 0 211100 -3024.3865 -3024.3865 1.9487155 3.6242925 0.74520606 1.476648 -3024.3865 0 211200 -3024.3865 -3024.3865 -1.1813238 0.25490794 -3.4725643 -0.32631516 -3024.3865 0 211300 -3024.3865 -3024.3865 0.029437183 0.27326156 -0.14166689 -0.043283125 -3024.3865 0 211400 -3024.3865 -3024.3865 -0.060363315 -0.079650764 -0.056050104 -0.045389076 -3024.3865 0 211500 -3024.3865 -3024.3865 1.1517678e-05 2.8680266e-06 7.9773991e-06 2.3707607e-05 -3024.3865 0 211600 -3024.3865 -3024.3865 -1.7363316e-08 -6.4172123e-08 8.1841341e-08 -6.9759166e-08 -3024.3865 0 211649 -3024.3865 -3024.3865 3.2946322e-08 -3.2181809e-08 -1.9622393e-08 1.5064317e-07 -3024.3865 0 Loop time of 2.97743 on 1 procs for 988 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 = -3024.34383302 -3024.38650766 -3024.38650766 Force two-norm initial, final = 15.0397 2.00164e-10 Force max component initial, final = 13.6256 1.42948e-10 Final line search alpha, max atom move = 1 1.42948e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.213 | 2.213 | 2.213 | 0.0 | 74.33 Neigh | 0.34244 | 0.34244 | 0.34244 | 0.0 | 11.50 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 4.07 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.04 Other | | 0.2996 | | | 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: 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 = 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 : 211649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211649 -3023.694 -3023.694 3830.4033 -2059.6884 2906.9171 10643.981 -3023.694 0 211700 -3023.7165 -3023.7165 221.74257 341.9924 -345.43027 668.66557 -3023.7165 0 211800 -3023.7177 -3023.7177 -10.505917 67.169219 -117.24327 18.556296 -3023.7177 0 211900 -3023.7177 -3023.7177 -13.842169 -32.478377 8.9665842 -18.014713 -3023.7177 0 212000 -3023.7177 -3023.7177 0.58336336 0.10844271 -0.076760981 1.7184084 -3023.7177 0 212100 -3023.7177 -3023.7177 -0.094072449 1.8445521 -2.1399031 0.013133651 -3023.7177 0 212200 -3023.7177 -3023.7177 0.3411026 -0.18851135 0.32054569 0.89127346 -3023.7177 0 212300 -3023.7177 -3023.7177 -0.13007717 -0.19517336 -0.0075581886 -0.18749997 -3023.7177 0 212400 -3023.7177 -3023.7177 -0.017349052 -0.01353362 -0.013736072 -0.024777464 -3023.7177 0 212500 -3023.7177 -3023.7177 -3.5827098e-05 -3.0231483e-05 -5.4261332e-05 -2.2988479e-05 -3023.7177 0 212600 -3023.7177 -3023.7177 -8.9330948e-07 -1.2560146e-06 -5.2525138e-07 -8.986625e-07 -3023.7177 0 212700 -3023.7177 -3023.7177 3.8293488e-07 2.9426956e-07 3.7517677e-07 4.7935832e-07 -3023.7177 0 212701 -3023.7177 -3023.7177 -3.2236097e-08 -9.723317e-08 -6.4904546e-08 6.5429425e-08 -3023.7177 0 Loop time of 3.59688 on 1 procs for 1052 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 = -3023.69404493 -3023.71774784 -3023.71774784 Force two-norm initial, final = 11.1005 1.91317e-10 Force max component initial, final = 10.1028 9.23082e-11 Final line search alpha, max atom move = 1 9.23082e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7877 | 2.7877 | 2.7877 | 0.0 | 77.50 Neigh | 0.38252 | 0.38252 | 0.38252 | 0.0 | 10.63 Comm | 0.13202 | 0.13202 | 0.13202 | 0.0 | 3.67 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.03 Other | | 0.2932 | | | 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: 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 = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212701 -3023.2916 -3023.2916 2225.5761 -1362.7976 1577.0161 6462.5098 -3023.2916 0 212800 -3023.3006 -3023.3006 27.987337 49.349264 26.66724 7.945507 -3023.3006 0 212900 -3023.3007 -3023.3007 6.996613 0.36279459 3.8967997 16.730245 -3023.3007 0 213000 -3023.3007 -3023.3007 -4.6599274 1.2306025 -1.3442818 -13.866103 -3023.3007 0 213100 -3023.3007 -3023.3007 -3.4107578 -5.3921692 -1.4862164 -3.3538879 -3023.3007 0 213200 -3023.3007 -3023.3007 0.2079152 0.21297658 0.30520686 0.10556216 -3023.3007 0 213300 -3023.3007 -3023.3007 0.60879583 0.81859624 0.44251596 0.56527529 -3023.3007 0 213400 -3023.3007 -3023.3007 -0.10519181 -0.35224597 0.041621537 -0.0049509919 -3023.3007 0 213500 -3023.3007 -3023.3007 0.00057799034 0.0012464976 0.0001594164 0.00032805704 -3023.3007 0 213600 -3023.3007 -3023.3007 9.2423032e-07 -6.0716301e-06 2.0460622e-06 6.7982589e-06 -3023.3007 0 213700 -3023.3007 -3023.3007 -1.9858631e-06 2.5059729e-06 -2.7860822e-06 -5.6774799e-06 -3023.3007 0 213760 -3023.3007 -3023.3007 1.6976469e-07 1.3599211e-07 2.302475e-07 1.4305445e-07 -3023.3007 0 Loop time of 3.55184 on 1 procs for 1059 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 = -3023.29158339 -3023.30071408 -3023.30071408 Force two-norm initial, final = 6.72688 2.91232e-10 Force max component initial, final = 6.13494 2.18597e-10 Final line search alpha, max atom move = 1 2.18597e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6301 | 2.6301 | 2.6301 | 0.0 | 74.05 Neigh | 0.33625 | 0.33625 | 0.33625 | 0.0 | 9.47 Comm | 0.16492 | 0.16492 | 0.16492 | 0.0 | 4.64 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.03 Other | | 0.419 | | | 11.80 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 158 Dangerous builds = 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 : 213760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213760 -3023.1445 -3023.1445 791.16748 -487.76375 514.21949 2347.0467 -3023.1445 0 213800 -3023.1456 -3023.1456 56.304017 3.8295561 102.35467 62.72783 -3023.1456 0 213900 -3023.1457 -3023.1457 -23.044096 -49.075132 -38.089672 18.032515 -3023.1457 0 214000 -3023.1457 -3023.1457 0.57205023 0.38784879 0.54360421 0.78469769 -3023.1457 0 214100 -3023.1457 -3023.1457 0.023389897 -0.96247119 0.6857895 0.34685138 -3023.1457 0 214196 -3023.1457 -3023.1457 0.032954908 0.028840955 -0.000783634 0.070807402 -3023.1457 0 Loop time of 1.6615 on 1 procs for 436 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 = -3023.1444534 -3023.14572279 -3023.14572279 Force two-norm initial, final = 2.43595 7.34717e-05 Force max component initial, final = 2.22831 6.72249e-05 Final line search alpha, max atom move = 1 6.72249e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 67.89 Neigh | 0.331 | 0.331 | 0.331 | 0.0 | 19.92 Comm | 0.10526 | 0.10526 | 0.10526 | 0.0 | 6.34 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.03 Other | | 0.09664 | | | 5.82 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: 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 = 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 : 214196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214196 -3023.253 -3023.253 -522.04032 275.88509 -247.02276 -1594.9833 -3023.253 0 214200 -3023.2533 -3023.2533 387.50924 695.45136 1277.0793 -810.00299 -3023.2533 0 214300 -3023.2535 -3023.2535 -10.526857 -3.5965861 -28.905552 0.92156783 -3023.2535 0 214400 -3023.2535 -3023.2535 -0.41519306 -2.5425926 3.1236208 -1.8266074 -3023.2535 0 214500 -3023.2535 -3023.2535 0.91744181 2.2435021 -0.42067878 0.92950213 -3023.2535 0 214600 -3023.2535 -3023.2535 0.32631695 -0.21733509 0.95562235 0.24066361 -3023.2535 0 214700 -3023.2535 -3023.2535 0.035189903 -0.014097532 0.061322585 0.058344656 -3023.2535 0 214781 -3023.2535 -3023.2535 0.035720477 0.044536582 0.05267517 0.0099496784 -3023.2535 0 Loop time of 1.94774 on 1 procs for 585 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 = -3023.25295528 -3023.25351316 -3023.25351316 Force two-norm initial, final = 1.62308 6.85554e-05 Force max component initial, final = 1.51435 5.00109e-05 Final line search alpha, max atom move = 1 5.00109e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 77.41 Neigh | 0.19292 | 0.19292 | 0.19292 | 0.0 | 9.90 Comm | 0.077718 | 0.077718 | 0.077718 | 0.0 | 3.99 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.03 Other | | 0.1685 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214781 -3023.6183 -3023.6183 -1999.1311 1069.3343 -1459.2677 -5607.4599 -3023.6183 0 214800 -3023.6244 -3023.6244 -1088.2972 -1332.5236 -1572.8121 -359.55596 -3023.6244 0 214900 -3023.6252 -3023.6252 14.087295 6.111185 5.6468474 30.503852 -3023.6252 0 215000 -3023.6252 -3023.6252 -23.70668 -21.477911 -26.787224 -22.854904 -3023.6252 0 215100 -3023.6252 -3023.6252 7.1299577 6.3333946 2.3801878 12.676291 -3023.6252 0 215200 -3023.6252 -3023.6252 -0.29119119 0.03243201 -3.6266933 2.7206877 -3023.6252 0 215300 -3023.6252 -3023.6252 -0.014171792 0.10282225 -0.22652617 0.081188541 -3023.6252 0 215400 -3023.6252 -3023.6252 -0.0042700881 0.051846211 -0.045569669 -0.019086807 -3023.6252 0 215409 -3023.6252 -3023.6252 0.006514954 0.0052945597 0.0091407985 0.0051095038 -3023.6252 0 Loop time of 2.27728 on 1 procs for 628 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 = -3023.61827441 -3023.62518694 -3023.62518694 Force two-norm initial, final = 5.82406 1.37882e-05 Force max component initial, final = 5.32384 8.67775e-06 Final line search alpha, max atom move = 1 8.67775e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 71.55 Neigh | 0.40512 | 0.40512 | 0.40512 | 0.0 | 17.79 Comm | 0.076638 | 0.076638 | 0.076638 | 0.0 | 3.37 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.03 Other | | 0.1654 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 194 Dangerous builds = 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 : 215409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215409 -3024.2329 -3024.2329 -3207.8428 2042.0785 -2430.7457 -9234.8612 -3024.2329 0 215500 -3024.2519 -3024.2519 459.63744 786.05612 528.47569 64.3805 -3024.2519 0 215600 -3024.2522 -3024.2522 1.7605852 20.235319 -21.389118 6.4355542 -3024.2522 0 215700 -3024.2522 -3024.2522 1.75514 6.1866039 -7.5411167 6.6199329 -3024.2522 0 215800 -3024.2522 -3024.2522 0.060889502 0.046173203 0.081016612 0.05547869 -3024.2522 0 215844 -3024.2522 -3024.2522 -0.0014323112 -0.0025459454 -0.0013229154 -0.00042807298 -3024.2522 0 Loop time of 1.71151 on 1 procs for 435 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 = -3024.23285933 -3024.25219999 -3024.25219999 Force two-norm initial, final = 9.65546 2.83615e-05 Force max component initial, final = 8.76696 4.65063e-06 Final line search alpha, max atom move = 1 4.65063e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 65.09 Neigh | 0.43482 | 0.43482 | 0.43482 | 0.0 | 25.41 Comm | 0.046943 | 0.046943 | 0.046943 | 0.0 | 2.74 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.03 Other | | 0.115 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 215844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215844 -3025.0783 -3025.0783 -4451.4451 2612.1535 -3416.9161 -12549.573 -3025.0783 0 215900 -3025.1134 -3025.1134 -335.55268 6.865487 -648.4353 -365.08823 -3025.1134 0 216000 -3025.1146 -3025.1146 14.645088 3.992125 21.894856 18.048283 -3025.1146 0 216100 -3025.1146 -3025.1146 -9.434147 -28.39126 4.5970886 -4.5082699 -3025.1146 0 216200 -3025.1147 -3025.1147 -1.1033879 -0.17269041 0.65189499 -3.7893683 -3025.1147 0 216300 -3025.1147 -3025.1147 1.4573795 2.1181651 0.24467718 2.0092963 -3025.1147 0 216400 -3025.1147 -3025.1147 -1.3508754 -1.5081304 -1.1928257 -1.3516701 -3025.1147 0 216427 -3025.1147 -3025.1147 0.068498673 0.21208817 0.43759636 -0.44418851 -3025.1147 0 Loop time of 2.28683 on 1 procs for 583 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 = -3025.07828633 -3025.11465424 -3025.11465424 Force two-norm initial, final = 13.1179 0.000927376 Force max component initial, final = 11.9119 0.000421631 Final line search alpha, max atom move = 1 0.000421631 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4624 | 1.4624 | 1.4624 | 0.0 | 63.95 Neigh | 0.49721 | 0.49721 | 0.49721 | 0.0 | 21.74 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 5.71 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.016815 | 0.016815 | 0.016815 | 0.0 | 0.74 Other | | 0.1795 | | | 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: 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 = 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 : 216427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216427 -3026.1207 -3026.1207 -5463.162 3310.0121 -4425.338 -15274.16 -3026.1207 0 216500 -3026.1743 -3026.1743 -225.13008 138.49038 -521.16737 -292.71325 -3026.1743 0 216600 -3026.1752 -3026.1752 -22.191323 -30.97913 -23.298933 -12.295906 -3026.1752 0 216700 -3026.1752 -3026.1752 28.200366 52.03387 39.277289 -6.7100601 -3026.1752 0 216800 -3026.1752 -3026.1752 -8.9070247 -12.635704 -10.938662 -3.1467078 -3026.1752 0 216900 -3026.1752 -3026.1752 0.00052205826 -0.33297526 0.30631645 0.028224988 -3026.1752 0 217000 -3026.1752 -3026.1752 -0.067408374 -0.20708206 0.14118656 -0.13632962 -3026.1752 0 217100 -3026.1752 -3026.1752 -0.012827278 0.035972563 -0.034846642 -0.039607755 -3026.1752 0 217200 -3026.1752 -3026.1752 -0.00051406224 -0.002201545 -0.00061841092 0.0012777692 -3026.1752 0 217300 -3026.1752 -3026.1752 -1.1809412e-08 3.1366278e-07 2.2815275e-07 -5.7724377e-07 -3026.1752 0 217354 -3026.1752 -3026.1752 1.8725883e-06 1.586344e-06 2.6791389e-07 3.7635069e-06 -3026.1752 0 Loop time of 3.32399 on 1 procs for 927 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 = -3026.12071081 -3026.17524881 -3026.17524881 Force two-norm initial, final = 16.051 3.91658e-09 Force max component initial, final = 14.4951 3.57168e-09 Final line search alpha, max atom move = 1 3.57168e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3997 | 2.3997 | 2.3997 | 0.0 | 72.19 Neigh | 0.56137 | 0.56137 | 0.56137 | 0.0 | 16.89 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 3.27 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.03 Other | | 0.2531 | | | 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: 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 = 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 : 217354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217354 -3027.2954 -3027.2954 -6069.9328 4070.352 -5307.955 -16972.195 -3027.2954 0 217400 -3027.3593 -3027.3593 402.21288 877.67638 1696.6062 -1367.644 -3027.3593 0 217500 -3027.3631 -3027.3631 59.908289 -74.070977 -86.227632 340.02348 -3027.3631 0 217600 -3027.3632 -3027.3632 -6.1897842 -33.390663 -6.1931923 21.014503 -3027.3632 0 217700 -3027.3632 -3027.3632 1.0223004 0.9841346 1.2040746 0.87869201 -3027.3632 0 217800 -3027.3632 -3027.3632 -1.4856425 -1.8293657 -5.0220448 2.394483 -3027.3632 0 217900 -3027.3632 -3027.3632 1.2066049 0.40156267 1.178052 2.0401999 -3027.3632 0 218000 -3027.3632 -3027.3632 -1.207653 -2.1575558 -1.2218992 -0.24350414 -3027.3632 0 218100 -3027.3632 -3027.3632 -0.14231097 -0.0050173336 -0.24370535 -0.17821023 -3027.3632 0 218200 -3027.3632 -3027.3632 0.014485893 0.013541792 0.013819464 0.016096424 -3027.3632 0 218300 -3027.3632 -3027.3632 -2.8544173e-07 -4.2412239e-06 4.0938415e-06 -7.089427e-07 -3027.3632 0 218301 -3027.3632 -3027.3632 1.2034198e-06 6.0260795e-06 -4.6589416e-06 2.2431215e-06 -3027.3632 0 Loop time of 3.37096 on 1 procs for 947 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 = -3027.29538343 -3027.36323954 -3027.36323954 Force two-norm initial, final = 18.0075 9.90496e-09 Force max component initial, final = 16.1024 5.71496e-09 Final line search alpha, max atom move = 1 5.71496e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3785 | 2.3785 | 2.3785 | 0.0 | 70.56 Neigh | 0.54668 | 0.54668 | 0.54668 | 0.0 | 16.22 Comm | 0.14183 | 0.14183 | 0.14183 | 0.0 | 4.21 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.03 Other | | 0.3027 | | | 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: 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 = 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 : 218301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218301 -3028.4846 -3028.4846 -5881.8854 5003.4444 -6079.4401 -16569.66 -3028.4846 0 218400 -3028.5509 -3028.5509 -1093.5848 -619.54996 -1752.5412 -908.66314 -3028.5509 0 218500 -3028.5523 -3028.5523 -9.0807411 -16.233878 13.253209 -24.261555 -3028.5523 0 218600 -3028.5523 -3028.5523 -18.099414 -14.555981 -29.327729 -10.414532 -3028.5523 0 218700 -3028.5523 -3028.5523 0.80105942 1.5162549 0.279034 0.60788937 -3028.5523 0 218800 -3028.5523 -3028.5523 -0.023962065 -0.33262235 -0.23926964 0.5000058 -3028.5523 0 218900 -3028.5523 -3028.5523 0.18131626 0.63311935 -0.10462892 0.015458352 -3028.5523 0 219000 -3028.5523 -3028.5523 0.027584349 0.18750452 -0.22110174 0.11635026 -3028.5523 0 219100 -3028.5523 -3028.5523 0.0050945474 0.0077135092 0.0072777893 0.00029234392 -3028.5523 0 219200 -3028.5523 -3028.5523 0.001003427 -0.0005346527 0.0021090349 0.0014358987 -3028.5523 0 219300 -3028.5523 -3028.5523 -2.1758043e-05 -0.00011689825 2.6884787e-07 5.1355273e-05 -3028.5523 0 219400 -3028.5523 -3028.5523 1.0889643e-06 3.8739447e-07 9.7785525e-07 1.901643e-06 -3028.5523 0 219450 -3028.5523 -3028.5523 1.5956835e-09 -4.2542436e-08 -1.51666e-07 1.9899548e-07 -3028.5523 0 Loop time of 3.92347 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 = -3028.48461692 -3028.55227957 -3028.55227957 Force two-norm initial, final = 18.0938 2.44551e-10 Force max component initial, final = 15.7162 1.88757e-10 Final line search alpha, max atom move = 1 1.88757e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.895 | 2.895 | 2.895 | 0.0 | 73.79 Neigh | 0.47212 | 0.47212 | 0.47212 | 0.0 | 12.03 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 3.75 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.03 Other | | 0.4077 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 219450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219450 -3029.4974 -3029.4974 -4917.2154 5746.8641 -6628.2441 -13870.266 -3029.4974 0 219500 -3029.5437 -3029.5437 107.10099 -441.44043 558.70178 204.04162 -3029.5437 0 219600 -3029.5452 -3029.5452 116.94974 114.0316 112.31988 124.49774 -3029.5452 0 219700 -3029.5453 -3029.5453 -16.715157 -24.975887 5.7712478 -30.94083 -3029.5453 0 219800 -3029.5453 -3029.5453 -4.1029605 -1.1099649 -7.751871 -3.4470455 -3029.5453 0 219900 -3029.5453 -3029.5453 -0.22822929 0.18966173 -5.2134558 4.3391062 -3029.5453 0 220000 -3029.5453 -3029.5453 0.070619672 1.190182 0.26834326 -1.2466662 -3029.5453 0 220023 -3029.5453 -3029.5453 0.054575723 0.2089496 0.56379938 -0.60902182 -3029.5453 0 Loop time of 2.28086 on 1 procs for 573 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 = -3029.49735572 -3029.5453344 -3029.5453344 Force two-norm initial, final = 16.1155 0.000836747 Force max component initial, final = 13.1523 0.000577533 Final line search alpha, max atom move = 1 0.000577533 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.404 | 1.404 | 1.404 | 0.0 | 61.56 Neigh | 0.56522 | 0.56522 | 0.56522 | 0.0 | 24.78 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 4.82 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.03 Other | | 0.2008 | | | 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: 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 = 213 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220023 -3030.0678 -3030.0678 -2515.6402 6536.1056 -6631.5944 -7451.4318 -3030.0678 0 220100 -3030.0827 -3030.0827 -85.183793 -53.801829 -28.94589 -172.80366 -3030.0827 0 220200 -3030.0832 -3030.0832 4.3142195 6.1512483 6.0746338 0.71677625 -3030.0832 0 220300 -3030.0832 -3030.0832 2.2133504 3.9328723 0.62385875 2.0833202 -3030.0832 0 220400 -3030.0832 -3030.0832 0.35449533 0.70011142 0.50188751 -0.13851294 -3030.0832 0 220500 -3030.0832 -3030.0832 -0.82246669 -1.0354332 -1.0278339 -0.40413295 -3030.0832 0 220600 -3030.0832 -3030.0832 0.041138611 0.050022361 -0.0074306165 0.08082409 -3030.0832 0 220700 -3030.0832 -3030.0832 -0.005335245 -0.0073571164 -0.0033702057 -0.0052784129 -3030.0832 0 220800 -3030.0832 -3030.0832 9.6005956e-07 8.0150893e-07 1.2148116e-06 8.6385817e-07 -3030.0832 0 220864 -3030.0832 -3030.0832 -2.1589612e-08 1.3934107e-08 2.3159351e-08 -1.0186229e-07 -3030.0832 0 Loop time of 2.88099 on 1 procs for 841 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 = -3030.06775536 -3030.08320497 -3030.08320497 Force two-norm initial, final = 11.5449 1.77343e-10 Force max component initial, final = 7.0642 9.65729e-11 Final line search alpha, max atom move = 1 9.65729e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2438 | 2.2438 | 2.2438 | 0.0 | 77.88 Neigh | 0.31006 | 0.31006 | 0.31006 | 0.0 | 10.76 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 3.69 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.03 Other | | 0.2195 | | | 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: 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 = 145 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220864 -3029.9137 -3029.9137 1153.6383 6874.8068 -6128.0921 2714.2003 -3029.9137 0 220900 -3029.916 -3029.916 -89.661421 -134.69538 -68.870727 -65.41816 -3029.916 0 221000 -3029.9161 -3029.9161 -6.6118458 0.3953823 -14.404309 -5.8266112 -3029.9161 0 221100 -3029.9161 -3029.9161 2.722716 3.8458679 2.1331316 2.1891486 -3029.9161 0 221200 -3029.9161 -3029.9161 -1.0143119 -3.1515683 0.51077012 -0.40213765 -3029.9161 0 221300 -3029.9161 -3029.9161 -0.041745955 -0.26028038 0.17388947 -0.038846956 -3029.9161 0 221400 -3029.9161 -3029.9161 -0.075856558 0.015367522 0.025418641 -0.26835584 -3029.9161 0 221406 -3029.9161 -3029.9161 0.057468996 0.17184647 -0.045891741 0.046452258 -3029.9161 0 Loop time of 1.89477 on 1 procs for 542 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 = -3029.91369623 -3029.91612152 -3029.91612152 Force two-norm initial, final = 9.12695 0.000233704 Force max component initial, final = 6.51682 0.000162875 Final line search alpha, max atom move = 1 0.000162875 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 75.44 Neigh | 0.25998 | 0.25998 | 0.25998 | 0.0 | 13.72 Comm | 0.061175 | 0.061175 | 0.061175 | 0.0 | 3.23 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.03 Other | | 0.1435 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 122 Dangerous builds = 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 : 221406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221406 -3028.8836 -3028.8836 5386.5978 6576.9727 -5102.8581 14685.679 -3028.8836 0 221500 -3028.9312 -3028.9312 113.27851 173.51854 71.410579 94.906406 -3028.9312 0 221600 -3028.9316 -3028.9316 8.3376128 0.57541453 25.123852 -0.68642796 -3028.9316 0 221700 -3028.9316 -3028.9316 -1.6072622 -6.6396758 3.7813931 -1.963504 -3028.9316 0 221800 -3028.9316 -3028.9316 -10.485594 -11.406827 -2.7350562 -17.314901 -3028.9316 0 221900 -3028.9316 -3028.9316 0.0070999321 0.074423197 -0.10593606 0.052812656 -3028.9316 0 222000 -3028.9316 -3028.9316 0.040546766 0.031836325 0.05509659 0.034707383 -3028.9316 0 222019 -3028.9316 -3028.9316 0.0015784305 -0.0085721959 -0.015269011 0.028576498 -3028.9316 0 Loop time of 2.20194 on 1 procs for 613 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 = -3028.88359747 -3028.93164735 -3028.93164735 Force two-norm initial, final = 16.6164 3.75621e-05 Force max component initial, final = 13.9216 2.70882e-05 Final line search alpha, max atom move = 1 2.70882e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6539 | 1.6539 | 1.6539 | 0.0 | 75.11 Neigh | 0.32807 | 0.32807 | 0.32807 | 0.0 | 14.90 Comm | 0.095953 | 0.095953 | 0.095953 | 0.0 | 4.36 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.1231 | | | 5.59 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: 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 = 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 : 222019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222019 -3027.0814 -3027.0814 9604.2639 5560.9852 -3648.4379 26900.244 -3027.0814 0 222100 -3027.2286 -3027.2286 -643.73431 -1138.5401 -1660.2924 867.62961 -3027.2286 0 222200 -3027.2313 -3027.2313 56.170104 53.655613 70.743994 44.110706 -3027.2313 0 222300 -3027.2313 -3027.2313 31.94727 -4.0113669 24.739789 75.113388 -3027.2313 0 222400 -3027.2313 -3027.2313 7.8006523 -10.284497 22.50975 11.176703 -3027.2313 0 222500 -3027.2313 -3027.2313 -0.17560116 -0.12395065 -0.18708482 -0.215768 -3027.2313 0 222600 -3027.2313 -3027.2313 0.48289756 0.65269978 0.62269616 0.17329673 -3027.2313 0 222700 -3027.2313 -3027.2313 -0.013009988 -0.026164423 -0.026505141 0.013639601 -3027.2313 0 222800 -3027.2313 -3027.2313 1.0830927e-05 1.1974714e-05 8.9169591e-06 1.1601107e-05 -3027.2313 0 Loop time of 3.00535 on 1 procs for 781 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 = -3027.08139315 -3027.23132671 -3027.23132671 Force two-norm initial, final = 27.5068 8.54319e-08 Force max component initial, final = 25.506 1.77878e-08 Final line search alpha, max atom move = 1 1.77878e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.078 | 2.078 | 2.078 | 0.0 | 69.14 Neigh | 0.59471 | 0.59471 | 0.59471 | 0.0 | 19.79 Comm | 0.092216 | 0.092216 | 0.092216 | 0.0 | 3.07 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.03 Other | | 0.2394 | | | 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: 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 = 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 : 222800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222800 -3024.8209 -3024.8209 12688.677 4094.3972 -2211.3107 36182.944 -3024.8209 0 222900 -3025.0738 -3025.0738 323.2142 1066.2185 -629.17373 532.59782 -3025.0738 0 223000 -3025.0753 -3025.0753 15.160054 -134.98667 46.948224 133.51861 -3025.0753 0 223100 -3025.0753 -3025.0753 -2.7082514 -6.8892343 11.158837 -12.394357 -3025.0753 0 223200 -3025.0753 -3025.0753 -0.13917596 -1.9250572 -0.0059223612 1.5134517 -3025.0753 0 223300 -3025.0753 -3025.0753 3.1970532 -0.01488801 5.2839745 4.322073 -3025.0753 0 223400 -3025.0753 -3025.0753 -0.7783333 -2.0128833 -0.56409183 0.24197521 -3025.0753 0 223500 -3025.0753 -3025.0753 -0.0052498816 -0.0049701198 -0.007754677 -0.0030248479 -3025.0753 0 223503 -3025.0753 -3025.0753 0.0033138048 0.0053709833 0.0034001323 0.001170299 -3025.0753 0 Loop time of 2.71031 on 1 procs for 703 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.82085494 -3025.07531385 -3025.07531385 Force two-norm initial, final = 36.2375 8.86397e-06 Force max component initial, final = 34.3205 5.0975e-06 Final line search alpha, max atom move = 1 5.0975e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7866 | 1.7866 | 1.7866 | 0.0 | 65.92 Neigh | 0.5592 | 0.5592 | 0.5592 | 0.0 | 20.63 Comm | 0.13422 | 0.13422 | 0.13422 | 0.0 | 4.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.03 Other | | 0.2294 | | | 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: 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 = 249 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 : 223503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223503 -3022.4323 -3022.4323 13887.744 2227.9772 -1145.8139 40581.069 -3022.4323 0 223600 -3022.7375 -3022.7375 -265.11573 -446.26661 -102.00483 -247.07575 -3022.7375 0 223700 -3022.7414 -3022.7414 -34.866113 -20.794523 -50.598209 -33.205607 -3022.7414 0 223800 -3022.7415 -3022.7415 36.750313 36.159753 33.379406 40.711779 -3022.7415 0 223900 -3022.7415 -3022.7415 2.0904201 2.5883869 2.0149938 1.6678795 -3022.7415 0 224000 -3022.7415 -3022.7415 -8.8641771 4.7905891 -18.121807 -13.261313 -3022.7415 0 224100 -3022.7415 -3022.7415 -0.95490588 -0.96879614 -0.83841128 -1.0575102 -3022.7415 0 224200 -3022.7415 -3022.7415 -0.097603066 -0.054495025 -0.074996683 -0.16331749 -3022.7415 0 224206 -3022.7415 -3022.7415 -0.0034564742 -0.017161828 -0.019447694 0.0262401 -3022.7415 0 Loop time of 2.77371 on 1 procs for 703 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 = -3022.43227727 -3022.74152616 -3022.74152616 Force two-norm initial, final = 40.3976 3.79932e-05 Force max component initial, final = 38.5116 2.48998e-05 Final line search alpha, max atom move = 1 2.48998e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7543 | 1.7543 | 1.7543 | 0.0 | 63.25 Neigh | 0.68255 | 0.68255 | 0.68255 | 0.0 | 24.61 Comm | 0.08801 | 0.08801 | 0.08801 | 0.0 | 3.17 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.03 Other | | 0.2479 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 224206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224206 -3020.1314 -3020.1314 13873.119 654.75547 -375.87326 41340.475 -3020.1314 0 224300 -3020.4401 -3020.4401 -86.566236 -123.4219 -121.13988 -15.136926 -3020.4401 0 224400 -3020.4439 -3020.4439 61.900218 156.32748 6.9187382 22.454439 -3020.4439 0 224500 -3020.4439 -3020.4439 -4.4497815 -1.9687969 -7.4410372 -3.9395105 -3020.4439 0 224600 -3020.4439 -3020.4439 -54.358573 -27.349079 -79.183596 -56.543044 -3020.4439 0 224700 -3020.4439 -3020.4439 0.22429105 -0.80543983 1.4154866 0.062826372 -3020.4439 0 224800 -3020.4439 -3020.4439 -0.086170337 -0.055688333 -0.19491253 -0.0079101512 -3020.4439 0 224900 -3020.4439 -3020.4439 -0.026485702 0.31884051 -0.20934184 -0.18895578 -3020.4439 0 225000 -3020.4439 -3020.4439 0.026259024 0.017813729 0.050174183 0.010789161 -3020.4439 0 225100 -3020.4439 -3020.4439 0.00016154443 8.1150816e-05 0.00044136203 -3.7879558e-05 -3020.4439 0 225135 -3020.4439 -3020.4439 -7.6808106e-05 -1.0326226e-05 -7.7585059e-05 -0.00014251303 -3020.4439 0 Loop time of 3.41356 on 1 procs for 929 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 = -3020.13143966 -3020.4439343 -3020.4439343 Force two-norm initial, final = 41.0531 1.62327e-07 Force max component initial, final = 39.2545 1.35313e-07 Final line search alpha, max atom move = 1 1.35313e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4689 | 2.4689 | 2.4689 | 0.0 | 72.33 Neigh | 0.49368 | 0.49368 | 0.49368 | 0.0 | 14.46 Comm | 0.14373 | 0.14373 | 0.14373 | 0.0 | 4.21 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.03 Other | | 0.3059 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 248 Dangerous builds = 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 : 225135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225135 -3018.0317 -3018.0317 13013.642 -461.69846 -19.657047 39522.282 -3018.0317 0 225200 -3018.306 -3018.306 103.91876 254.63255 -1507.5064 1564.6301 -3018.306 0 225300 -3018.3124 -3018.3124 -298.1917 -300.6758 -828.24685 234.34754 -3018.3124 0 225400 -3018.3125 -3018.3125 -3.2230755 -19.737968 -33.220041 43.288783 -3018.3125 0 225500 -3018.3126 -3018.3126 3.0485389 2.3056658 2.6311119 4.208839 -3018.3126 0 225600 -3018.3126 -3018.3126 -0.25106949 -0.047990892 -0.36759935 -0.33761822 -3018.3126 0 225700 -3018.3126 -3018.3126 0.34657115 0.35275734 0.0052468397 0.68170928 -3018.3126 0 225800 -3018.3126 -3018.3126 0.087493102 0.38245469 0.070128667 -0.19010405 -3018.3126 0 225900 -3018.3126 -3018.3126 -0.00039309383 -0.0083052735 0.0027761482 0.0043498438 -3018.3126 0 226000 -3018.3126 -3018.3126 -7.7089936e-06 1.5638898e-05 -3.1932232e-05 -6.833646e-06 -3018.3126 0 226100 -3018.3126 -3018.3126 6.2319562e-08 7.7721807e-08 -6.6831091e-08 1.7606797e-07 -3018.3126 0 226191 -3018.3126 -3018.3126 5.3104535e-09 -1.355144e-08 1.4477769e-08 1.5005032e-08 -3018.3126 0 Loop time of 3.84115 on 1 procs for 1056 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 = -3018.03170472 -3018.31256476 -3018.31256476 Force two-norm initial, final = 39.2022 3.60443e-11 Force max component initial, final = 37.5502 1.42557e-11 Final line search alpha, max atom move = 1 1.42557e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7522 | 2.7522 | 2.7522 | 0.0 | 71.65 Neigh | 0.52602 | 0.52602 | 0.52602 | 0.0 | 13.69 Comm | 0.17915 | 0.17915 | 0.17915 | 0.0 | 4.66 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.030092 | 0.030092 | 0.030092 | 0.0 | 0.78 Other | | 0.3534 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 270 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 : 226191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226191 -3016.1797 -3016.1797 11584.102 -1191.4626 129.58532 35814.184 -3016.1797 0 226200 -3016.3613 -3016.3613 -10029.912 -7513.2535 -22799.189 222.70785 -3016.3613 0 226300 -3016.4104 -3016.4104 67.740183 210.44528 127.48946 -134.71419 -3016.4104 0 226400 -3016.411 -3016.411 69.346182 -34.323002 118.69682 123.66473 -3016.411 0 226500 -3016.411 -3016.411 -0.24178421 -3.0942545 5.3358663 -2.9669644 -3016.411 0 226600 -3016.411 -3016.411 -29.172848 -38.343266 -38.538529 -10.636748 -3016.411 0 226700 -3016.411 -3016.411 0.068772863 -0.061486541 0.40542205 -0.13761692 -3016.411 0 226800 -3016.411 -3016.411 0.00065113436 9.7754265e-05 0.004189534 -0.0023338852 -3016.411 0 226900 -3016.411 -3016.411 3.1416095e-06 0.0001266214 1.858579e-05 -0.00013578236 -3016.411 0 227000 -3016.411 -3016.411 -2.3683764e-06 -7.9892912e-07 -4.8714578e-06 -1.4347422e-06 -3016.411 0 227068 -3016.411 -3016.411 2.5491796e-08 2.8637434e-08 4.47931e-08 3.0448552e-09 -3016.411 0 Loop time of 3.29427 on 1 procs for 877 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 = -3016.17965564 -3016.41101532 -3016.41101532 Force two-norm initial, final = 35.5272 6.11764e-11 Force max component initial, final = 34.0468 4.26032e-11 Final line search alpha, max atom move = 1 4.26032e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.174 | 2.174 | 2.174 | 0.0 | 65.99 Neigh | 0.7039 | 0.7039 | 0.7039 | 0.0 | 21.37 Comm | 0.14646 | 0.14646 | 0.14646 | 0.0 | 4.45 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.03 Other | | 0.2688 | | | 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: 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 = 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 : 227068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227068 -3014.5884 -3014.5884 10211.032 -1338.6942 340.47242 31631.316 -3014.5884 0 227100 -3014.7568 -3014.7568 187.1343 -605.99339 479.41832 687.97796 -3014.7568 0 227200 -3014.7672 -3014.7672 -521.85977 -655.76705 -935.43319 25.620939 -3014.7672 0 227300 -3014.7677 -3014.7677 -10.160281 -8.495665 -9.7599159 -12.225262 -3014.7677 0 227400 -3014.7677 -3014.7677 -32.044862 -4.8663075 -10.750396 -80.517883 -3014.7677 0 227500 -3014.7677 -3014.7677 -4.6202811 -1.4605086 -8.1494367 -4.250898 -3014.7677 0 227600 -3014.7677 -3014.7677 2.6353876 0.56136955 5.8663268 1.4784664 -3014.7677 0 227700 -3014.7677 -3014.7677 0.83518211 0.071012737 0.95193657 1.482597 -3014.7677 0 227800 -3014.7677 -3014.7677 -1.4628871 -2.6867655 -0.033529741 -1.6683661 -3014.7677 0 227900 -3014.7677 -3014.7677 -0.99905144 -0.7475077 -0.93021066 -1.319436 -3014.7677 0 228000 -3014.7677 -3014.7677 -0.013807636 -0.010376815 -0.01078772 -0.020258375 -3014.7677 0 228100 -3014.7677 -3014.7677 -0.00038796781 -0.0065507449 -0.0028166405 0.008203482 -3014.7677 0 228200 -3014.7677 -3014.7677 -2.8786962e-06 -2.330443e-06 4.1181553e-06 -1.0423801e-05 -3014.7677 0 228223 -3014.7677 -3014.7677 5.549262e-07 4.6998406e-07 1.9651633e-07 9.9827821e-07 -3014.7677 0 Loop time of 4.01494 on 1 procs for 1155 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 = -3014.58839488 -3014.76771562 -3014.76771562 Force two-norm initial, final = 31.3605 1.34765e-09 Force max component initial, final = 30.0866 9.4952e-10 Final line search alpha, max atom move = 1 9.4952e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8983 | 2.8983 | 2.8983 | 0.0 | 72.19 Neigh | 0.51592 | 0.51592 | 0.51592 | 0.0 | 12.85 Comm | 0.22883 | 0.22883 | 0.22883 | 0.0 | 5.70 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.03 Other | | 0.3703 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 267 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 : 228223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228223 -3013.2519 -3013.2519 8438.3078 -1786.7657 327.14801 26774.541 -3013.2519 0 228300 -3013.3808 -3013.3808 -229.05065 136.49416 -730.24323 -93.402883 -3013.3808 0 228400 -3013.3822 -3013.3822 -12.459581 -13.8987 -15.821768 -7.6582746 -3013.3822 0 228500 -3013.3823 -3013.3823 4.9687286 13.509767 -53.621421 55.01784 -3013.3823 0 228600 -3013.3823 -3013.3823 2.358558 0.70227239 5.7734346 0.59996698 -3013.3823 0 228700 -3013.3823 -3013.3823 0.1420516 0.024255401 0.11068974 0.29120965 -3013.3823 0 228800 -3013.3823 -3013.3823 0.051806584 0.11958705 0.020113745 0.015718952 -3013.3823 0 228900 -3013.3823 -3013.3823 0.0032806425 -0.0033638911 0.0084472452 0.0047585733 -3013.3823 0 229000 -3013.3823 -3013.3823 1.9766053e-05 2.8318781e-05 1.191953e-05 1.9059846e-05 -3013.3823 0 229037 -3013.3823 -3013.3823 6.8441239e-07 1.7904972e-07 1.0590538e-06 8.1513367e-07 -3013.3823 0 Loop time of 2.9411 on 1 procs for 814 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 = -3013.25194494 -3013.38227874 -3013.38227874 Force two-norm initial, final = 26.5761 1.30272e-09 Force max component initial, final = 25.4795 1.00821e-09 Final line search alpha, max atom move = 1 1.00821e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1755 | 2.1755 | 2.1755 | 0.0 | 73.97 Neigh | 0.43151 | 0.43151 | 0.43151 | 0.0 | 14.67 Comm | 0.099305 | 0.099305 | 0.099305 | 0.0 | 3.38 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.03 Other | | 0.2337 | | | 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: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 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 : 229037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229037 -3012.1586 -3012.1586 6958.6295 -1574.9386 350.12822 22100.699 -3012.1586 0 229100 -3012.2458 -3012.2458 -896.09226 -1906.7801 -86.716156 -694.78052 -3012.2458 0 229200 -3012.2483 -3012.2483 -22.403401 95.695411 -112.21005 -50.695566 -3012.2483 0 229300 -3012.2484 -3012.2484 -29.777561 -2.7703023 10.225667 -96.788047 -3012.2484 0 229400 -3012.2484 -3012.2484 32.621524 3.0039981 20.580478 74.280097 -3012.2484 0 229500 -3012.2484 -3012.2484 -1.1289572 -2.6226079 -2.6002804 1.8360167 -3012.2484 0 229600 -3012.2484 -3012.2484 -0.91163226 0.71233224 -1.2797753 -2.1674537 -3012.2484 0 229619 -3012.2484 -3012.2484 0.57303951 -0.45850823 0.38120194 1.7964248 -3012.2484 0 Loop time of 2.44035 on 1 procs for 582 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 = -3012.15860348 -3012.24838182 -3012.24838182 Force two-norm initial, final = 21.9343 0.00181846 Force max component initial, final = 21.0406 0.00171026 Final line search alpha, max atom move = 1 0.00171026 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5908 | 1.5908 | 1.5908 | 0.0 | 65.19 Neigh | 0.58365 | 0.58365 | 0.58365 | 0.0 | 23.92 Comm | 0.082848 | 0.082848 | 0.082848 | 0.0 | 3.39 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.03 Other | | 0.1823 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 292 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229619 -3011.2976 -3011.2976 5285.0281 -1616.8341 170.64558 17301.273 -3011.2976 0 229700 -3011.3534 -3011.3534 -267.79284 597.12928 -127.75628 -1272.7515 -3011.3534 0 229800 -3011.3538 -3011.3538 29.669568 -22.132523 88.957858 22.183368 -3011.3538 0 229900 -3011.3539 -3011.3539 15.763437 3.7875173 20.063099 23.439696 -3011.3539 0 230000 -3011.3539 -3011.3539 14.456533 24.608613 5.2754733 13.485514 -3011.3539 0 230100 -3011.3539 -3011.3539 0.10227618 0.66440794 -0.29207586 -0.065503546 -3011.3539 0 230136 -3011.3539 -3011.3539 -0.055873939 0.005269677 -0.15689914 -0.015992356 -3011.3539 0 Loop time of 1.99847 on 1 procs for 517 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 = -3011.29755574 -3011.35385767 -3011.35385767 Force two-norm initial, final = 17.2029 0.000209934 Force max component initial, final = 16.4773 0.000149466 Final line search alpha, max atom move = 1 0.000149466 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2769 | 1.2769 | 1.2769 | 0.0 | 63.89 Neigh | 0.43352 | 0.43352 | 0.43352 | 0.0 | 21.69 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 5.45 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.03 Other | | 0.1784 | | | 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: 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 = 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 : 230136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230136 -3010.6588 -3010.6588 3834.4635 -1316.7074 49.987653 12770.11 -3010.6588 0 230200 -3010.6889 -3010.6889 -264.73335 -1.3033046 80.987519 -873.88425 -3010.6889 0 230300 -3010.69 -3010.69 -111.47756 -20.934092 -155.75367 -157.74491 -3010.69 0 230400 -3010.69 -3010.69 18.328509 27.495311 16.500066 10.990149 -3010.69 0 230500 -3010.69 -3010.69 -10.980915 -7.052456 -12.33461 -13.555679 -3010.69 0 230600 -3010.69 -3010.69 2.6430829 0.59747909 -0.17036689 7.5021365 -3010.69 0 230677 -3010.69 -3010.69 0.45774527 0.19186364 1.5537886 -0.37241646 -3010.69 0 Loop time of 2.06597 on 1 procs for 541 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 = -3010.65876684 -3010.69003936 -3010.69003936 Force two-norm initial, final = 12.7099 0.00166844 Force max component initial, final = 12.1655 0.0014805 Final line search alpha, max atom move = 1 0.0014805 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3807 | 1.3807 | 1.3807 | 0.0 | 66.83 Neigh | 0.41667 | 0.41667 | 0.41667 | 0.0 | 20.17 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 5.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.03 Other | | 0.1576 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 230677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230677 -3010.2317 -3010.2317 2639.185 -848.98135 141.72768 8624.8086 -3010.2317 0 230700 -3010.2445 -3010.2445 -118.43792 -96.659694 -66.228481 -192.42559 -3010.2445 0 230800 -3010.2459 -3010.2459 56.134481 -60.933706 93.423117 135.91403 -3010.2459 0 230900 -3010.2459 -3010.2459 -6.9455321 -7.9150704 -9.4100435 -3.5114825 -3010.2459 0 231000 -3010.2459 -3010.2459 -3.0583006 -1.1605609 -3.4227863 -4.5915545 -3010.2459 0 231100 -3010.2459 -3010.2459 -0.092782418 -0.12455577 -0.099369019 -0.054422462 -3010.2459 0 231200 -3010.2459 -3010.2459 -0.024361438 0.0059990391 0.011480226 -0.09056358 -3010.2459 0 231300 -3010.2459 -3010.2459 -0.01548178 -0.022611768 -0.0079891805 -0.015844393 -3010.2459 0 231400 -3010.2459 -3010.2459 -0.00046428234 -0.0006866958 -0.00023191023 -0.000474241 -3010.2459 0 231500 -3010.2459 -3010.2459 -1.5361199e-05 -3.3154133e-05 1.7874219e-06 -1.4716886e-05 -3010.2459 0 231558 -3010.2459 -3010.2459 -2.6490591e-07 -1.1359581e-07 -4.9091354e-07 -1.9020838e-07 -3010.2459 0 Loop time of 3.06315 on 1 procs for 881 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 = -3010.2316738 -3010.24592777 -3010.24592777 Force two-norm initial, final = 8.57252 5.32391e-10 Force max component initial, final = 8.21818 4.67831e-10 Final line search alpha, max atom move = 1 4.67831e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2242 | 2.2242 | 2.2242 | 0.0 | 72.61 Neigh | 0.45359 | 0.45359 | 0.45359 | 0.0 | 14.81 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 3.74 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.03 Other | | 0.2697 | | | 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: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 190 Dangerous builds = 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 : 231558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231558 -3010.011 -3010.011 1396.4816 -307.42265 119.3386 4377.5288 -3010.011 0 231600 -3010.0146 -3010.0146 56.840344 97.616962 57.515071 15.389001 -3010.0146 0 231700 -3010.0148 -3010.0148 6.1379672 -17.820281 9.6910194 26.543163 -3010.0148 0 231800 -3010.0149 -3010.0149 -1.9774129 -2.8077673 -3.213736 0.089264473 -3010.0149 0 231900 -3010.0149 -3010.0149 -0.15274574 -0.23033321 -0.10549703 -0.12240697 -3010.0149 0 232000 -3010.0149 -3010.0149 -0.31961739 0.25847091 -1.4544516 0.23712847 -3010.0149 0 232100 -3010.0149 -3010.0149 -0.31141666 -0.63266412 -0.066717825 -0.23486804 -3010.0149 0 232200 -3010.0149 -3010.0149 0.12885918 -0.29845355 0.10879025 0.57624085 -3010.0149 0 232300 -3010.0149 -3010.0149 0.26930038 0.28623112 0.22451906 0.29715096 -3010.0149 0 232400 -3010.0149 -3010.0149 -0.0016863615 0.0010225334 -0.002307412 -0.0037742058 -3010.0149 0 232500 -3010.0149 -3010.0149 3.3559579e-05 5.6581142e-05 8.3099433e-05 -3.9001838e-05 -3010.0149 0 232600 -3010.0149 -3010.0149 3.8637125e-07 4.4395642e-07 3.1246774e-07 4.0268958e-07 -3010.0149 0 232619 -3010.0149 -3010.0149 -7.3730149e-08 -1.1432425e-07 -6.5631897e-08 -4.12343e-08 -3010.0149 0 Loop time of 3.51065 on 1 procs for 1061 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 = -3010.01102485 -3010.01485177 -3010.01485177 Force two-norm initial, final = 4.34726 2.41e-10 Force max component initial, final = 4.17176 1.08959e-10 Final line search alpha, max atom move = 1 1.08959e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7224 | 2.7224 | 2.7224 | 0.0 | 77.55 Neigh | 0.35901 | 0.35901 | 0.35901 | 0.0 | 10.23 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 4.00 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.03 Other | | 0.2873 | | | 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: 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 = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232619 -3009.9952 -3009.9952 248.01091 144.98101 55.298684 543.75304 -3009.9952 0 232700 -3009.9952 -3009.9952 2.9006063 16.821773 -15.899153 7.7791985 -3009.9952 0 232800 -3009.9952 -3009.9952 -0.060343217 -0.026021185 0.016628634 -0.1716371 -3009.9952 0 232900 -3009.9952 -3009.9952 -0.12162092 -0.1283093 -0.34423169 0.10767823 -3009.9952 0 232972 -3009.9952 -3009.9952 -0.025536362 0.60935749 0.23217531 -0.91814188 -3009.9952 0 Loop time of 1.18148 on 1 procs for 353 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 = -3009.9951703 -3009.9952125 -3009.9952125 Force two-norm initial, final = 0.550243 0.00107782 Force max component initial, final = 0.518234 0.000875055 Final line search alpha, max atom move = 1 0.000875055 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86695 | 0.86695 | 0.86695 | 0.0 | 73.38 Neigh | 0.12966 | 0.12966 | 0.12966 | 0.0 | 10.97 Comm | 0.050551 | 0.050551 | 0.050551 | 0.0 | 4.28 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.03 Other | | 0.1339 | | | 11.33 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: 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 = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232972 -3010.1831 -3010.1831 -1147.6405 235.25698 -116.32757 -3561.851 -3010.1831 0 233000 -3010.1854 -3010.1854 -0.1692677 -6.8615219 -38.494012 44.847731 -3010.1854 0 233100 -3010.1857 -3010.1857 18.066542 25.775259 19.456491 8.9678747 -3010.1857 0 233200 -3010.1857 -3010.1857 0.4791239 4.4090382 1.1415299 -4.1131964 -3010.1857 0 233300 -3010.1857 -3010.1857 -0.34810903 -0.11367455 0.025349936 -0.95600247 -3010.1857 0 233400 -3010.1857 -3010.1857 0.091889101 0.041834662 0.0084136946 0.22541895 -3010.1857 0 233500 -3010.1857 -3010.1857 -0.050190005 -0.064946434 -0.060780259 -0.024843322 -3010.1857 0 233600 -3010.1857 -3010.1857 -0.0073613496 -0.011932648 -0.0089256067 -0.0012257944 -3010.1857 0 233700 -3010.1857 -3010.1857 -5.2417481e-06 1.9531767e-05 1.8405497e-05 -5.3662509e-05 -3010.1857 0 233762 -3010.1857 -3010.1857 1.6870915e-08 -1.3101335e-07 -1.3157156e-08 1.9478325e-07 -3010.1857 0 Loop time of 2.69817 on 1 procs for 790 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 = -3010.18310846 -3010.18566426 -3010.18566426 Force two-norm initial, final = 3.53187 3.22499e-10 Force max component initial, final = 3.39473 1.85643e-10 Final line search alpha, max atom move = 1 1.85643e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0855 | 2.0855 | 2.0855 | 0.0 | 77.29 Neigh | 0.3031 | 0.3031 | 0.3031 | 0.0 | 11.23 Comm | 0.097268 | 0.097268 | 0.097268 | 0.0 | 3.60 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.03 Other | | 0.2112 | | | 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: 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 = 160 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 : 233762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233762 -3010.5763 -3010.5763 -2261.4552 724.68758 -116.85454 -7392.1985 -3010.5763 0 233800 -3010.5867 -3010.5867 -174.80758 -856.99439 508.80038 -176.22874 -3010.5867 0 233900 -3010.5875 -3010.5875 -24.223931 -34.395713 -88.304102 50.028022 -3010.5875 0 234000 -3010.5875 -3010.5875 2.158478 -12.842827 -3.0070359 22.325297 -3010.5875 0 234100 -3010.5875 -3010.5875 -2.6138613 -4.8184771 -0.5424474 -2.4806595 -3010.5875 0 234200 -3010.5875 -3010.5875 -0.07233843 -0.092279136 -0.069587446 -0.055148706 -3010.5875 0 234300 -3010.5875 -3010.5875 -0.0092242325 -0.0054441666 0.00919024 -0.031418771 -3010.5875 0 234372 -3010.5875 -3010.5875 -0.00031078788 0.00014290472 -0.00016925899 -0.00090600936 -3010.5875 0 Loop time of 2.18134 on 1 procs for 610 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.57625455 -3010.58749842 -3010.58749842 Force two-norm initial, final = 7.34602 1.10668e-06 Force max component initial, final = 7.0449 8.63441e-07 Final line search alpha, max atom move = 1 8.63441e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5219 | 1.5219 | 1.5219 | 0.0 | 69.77 Neigh | 0.34368 | 0.34368 | 0.34368 | 0.0 | 15.76 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 4.72 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.012979 | 0.012979 | 0.012979 | 0.0 | 0.59 Other | | 0.1997 | | | 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: 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 = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234372 -3011.1808 -3011.1808 -3442.3517 945.37556 -129.49469 -11142.936 -3011.1808 0 234400 -3011.2042 -3011.2042 467.31531 211.95963 253.87797 936.10833 -3011.2042 0 234500 -3011.2068 -3011.2068 -266.41251 -222.32482 -470.56701 -106.34569 -3011.2068 0 234600 -3011.2069 -3011.2069 4.206273 13.14399 1.5168718 -2.042043 -3011.2069 0 234700 -3011.2069 -3011.2069 0.93875976 -1.8774705 3.4962337 1.197516 -3011.2069 0 234800 -3011.2069 -3011.2069 -1.8734103 -3.9586376 -0.94525874 -0.71633438 -3011.2069 0 234900 -3011.2069 -3011.2069 0.76437737 1.5798733 0.22072004 0.49253871 -3011.2069 0 235000 -3011.2069 -3011.2069 0.18332766 0.94254501 -0.16811275 -0.22444927 -3011.2069 0 235033 -3011.2069 -3011.2069 -0.081224534 -0.37451675 0.11371168 0.017131464 -3011.2069 0 Loop time of 2.60895 on 1 procs for 661 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 = -3011.18078062 -3011.20692933 -3011.20692933 Force two-norm initial, final = 11.0637 0.000403044 Force max component initial, final = 10.618 0.000356795 Final line search alpha, max atom move = 1 0.000356795 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7667 | 1.7667 | 1.7667 | 0.0 | 67.72 Neigh | 0.55062 | 0.55062 | 0.55062 | 0.0 | 21.11 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 4.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.03 Other | | 0.1775 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 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 : 235033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235033 -3012.0059 -3012.0059 -4673.6245 1138.1968 -238.52931 -14920.541 -3012.0059 0 235100 -3012.0522 -3012.0522 89.250596 774.34125 -666.25748 159.66801 -3012.0522 0 235200 -3012.0535 -3012.0535 -38.802613 -48.119215 -14.890557 -53.398067 -3012.0535 0 235300 -3012.0535 -3012.0535 5.3659458 3.4130384 -5.9952466 18.680046 -3012.0535 0 235400 -3012.0535 -3012.0535 -13.702836 -2.39915 -12.743179 -25.96618 -3012.0535 0 235500 -3012.0535 -3012.0535 4.3063607 1.5743384 3.7338779 7.6108659 -3012.0535 0 235600 -3012.0535 -3012.0535 0.56042521 0.78998706 -1.3261211 2.2174096 -3012.0535 0 235700 -3012.0535 -3012.0535 -0.43982755 -0.27405197 -0.63305724 -0.41237344 -3012.0535 0 235800 -3012.0535 -3012.0535 0.38019198 0.5763613 0.15708841 0.40712623 -3012.0535 0 235900 -3012.0535 -3012.0535 -0.015893498 -0.046796134 0.051919636 -0.052803994 -3012.0535 0 236000 -3012.0535 -3012.0535 -0.006637003 0.020226992 -0.036127842 -0.0040101593 -3012.0535 0 236100 -3012.0535 -3012.0535 -0.0046664515 -0.0055537539 -0.0039067719 -0.0045388287 -3012.0535 0 236200 -3012.0535 -3012.0535 5.3992577e-06 2.8756397e-05 -2.156052e-05 9.0018955e-06 -3012.0535 0 236286 -3012.0535 -3012.0535 2.3447771e-07 1.3415115e-07 8.9028998e-08 4.8025298e-07 -3012.0535 0 Loop time of 4.20565 on 1 procs for 1253 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 = -3012.00592598 -3012.0535493 -3012.0535493 Force two-norm initial, final = 14.8037 5.42044e-10 Force max component initial, final = 14.2147 4.57533e-10 Final line search alpha, max atom move = 1 4.57533e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1035 | 3.1035 | 3.1035 | 0.0 | 73.79 Neigh | 0.47739 | 0.47739 | 0.47739 | 0.0 | 11.35 Comm | 0.17893 | 0.17893 | 0.17893 | 0.0 | 4.25 Output | 0.015501 | 0.015501 | 0.015501 | 0.0 | 0.37 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.03 Other | | 0.4289 | | | 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: 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 = 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 : 236286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236286 -3013.0628 -3013.0628 -5752.8967 1406.1611 -235.78313 -18429.068 -3013.0628 0 236300 -3013.1233 -3013.1233 -460.57095 3862.0504 -5611.4697 367.70647 -3013.1233 0 236400 -3013.1368 -3013.1368 935.42033 936.89048 1601.9342 267.43633 -3013.1368 0 236500 -3013.1377 -3013.1377 -20.566478 -14.014044 -39.908091 -7.7772995 -3013.1377 0 236600 -3013.1377 -3013.1377 -1.1513398 -0.0011421913 0.5544781 -4.0073553 -3013.1377 0 236700 -3013.1377 -3013.1377 10.324685 6.58723 15.512587 8.8742369 -3013.1377 0 236800 -3013.1377 -3013.1377 -0.85114286 -0.43245711 -1.60075 -0.52022143 -3013.1377 0 236881 -3013.1377 -3013.1377 0.34232466 0.18353553 0.37609798 0.46734046 -3013.1377 0 Loop time of 2.28978 on 1 procs for 595 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 = -3013.06277414 -3013.13774889 -3013.13774889 Force two-norm initial, final = 18.2974 0.000643064 Force max component initial, final = 17.5525 0.00044511 Final line search alpha, max atom move = 1 0.00044511 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5137 | 1.5137 | 1.5137 | 0.0 | 66.11 Neigh | 0.53355 | 0.53355 | 0.53355 | 0.0 | 23.30 Comm | 0.062892 | 0.062892 | 0.062892 | 0.0 | 2.75 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.03 Other | | 0.1789 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 236881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236881 -3014.3615 -3014.3615 -7033.196 1330.1588 -331.56999 -22098.177 -3014.3615 0 236900 -3014.4539 -3014.4539 -359.3772 -316.48136 -749.05327 -12.596958 -3014.4539 0 237000 -3014.4707 -3014.4707 -773.76821 -816.94446 -1127.7602 -376.59997 -3014.4707 0 237100 -3014.4708 -3014.4708 13.238411 43.764833 -11.369092 7.3194931 -3014.4708 0 237200 -3014.4709 -3014.4709 -4.323442 -9.032687 -3.910391 -0.027248098 -3014.4709 0 237300 -3014.4709 -3014.4709 0.79933078 2.5988397 0.3545414 -0.55538871 -3014.4709 0 237400 -3014.4709 -3014.4709 0.020825922 0.070197133 0.011023335 -0.018742703 -3014.4709 0 237500 -3014.4709 -3014.4709 0.0041301074 0.01108764 -0.016144618 0.0174473 -3014.4709 0 237600 -3014.4709 -3014.4709 -0.00043364884 -0.00083255028 0.00017950153 -0.00064789776 -3014.4709 0 237700 -3014.4709 -3014.4709 -2.702515e-07 7.6321316e-08 -5.3135205e-07 -3.5572377e-07 -3014.4709 0 237800 -3014.4709 -3014.4709 6.1913605e-08 2.7987579e-08 -6.1548433e-08 2.1930167e-07 -3014.4709 0 237883 -3014.4709 -3014.4709 -3.2785353e-08 -9.1808524e-08 1.8011389e-08 -2.4558923e-08 -3014.4709 0 Loop time of 3.41975 on 1 procs for 1002 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 = -3014.36147948 -3014.47087349 -3014.47087349 Force two-norm initial, final = 21.9161 9.80437e-11 Force max component initial, final = 21.0399 8.73718e-11 Final line search alpha, max atom move = 1 8.73718e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4975 | 2.4975 | 2.4975 | 0.0 | 73.03 Neigh | 0.39647 | 0.39647 | 0.39647 | 0.0 | 11.59 Comm | 0.20815 | 0.20815 | 0.20815 | 0.0 | 6.09 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.03 Other | | 0.3163 | | | 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: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 200 Dangerous builds = 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 : 237883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237883 -3015.9113 -3015.9113 -8166.0715 1263.2946 -282.67756 -25478.831 -3015.9113 0 237900 -3016.0366 -3016.0366 -2674.2037 -4182.0129 1172.0481 -5012.6463 -3016.0366 0 238000 -3016.0589 -3016.0589 -176.05943 -964.51216 578.79151 -142.45764 -3016.0589 0 238100 -3016.0601 -3016.0601 6.6202196 35.298263 20.013939 -35.451544 -3016.0601 0 238200 -3016.0602 -3016.0602 -25.05177 -33.089469 -2.0425439 -40.023297 -3016.0602 0 238300 -3016.0602 -3016.0602 -1.7866519 -2.9050648 0.13107034 -2.5859612 -3016.0602 0 238400 -3016.0602 -3016.0602 -2.4136697 -3.3564804 -1.9555874 -1.9289413 -3016.0602 0 238500 -3016.0602 -3016.0602 0.35069184 -0.0073336234 0.071391576 0.98801756 -3016.0602 0 238600 -3016.0602 -3016.0602 -0.019275766 -0.032214053 -0.037432182 0.011818938 -3016.0602 0 238700 -3016.0602 -3016.0602 -0.0020918506 -0.0087452763 -0.0021411605 0.0046108849 -3016.0602 0 238800 -3016.0602 -3016.0602 -0.00010179491 -6.6527553e-06 -0.00020127859 -9.7453381e-05 -3016.0602 0 238810 -3016.0602 -3016.0602 4.7697422e-05 -0.00018167814 0.00013909878 0.00018567162 -3016.0602 0 Loop time of 3.43716 on 1 procs for 927 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 = -3015.91131808 -3016.06016356 -3016.06016356 Force two-norm initial, final = 25.2634 2.82978e-07 Force max component initial, final = 24.2486 1.76708e-07 Final line search alpha, max atom move = 1 1.76708e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2797 | 2.2797 | 2.2797 | 0.0 | 66.33 Neigh | 0.61559 | 0.61559 | 0.61559 | 0.0 | 17.91 Comm | 0.12669 | 0.12669 | 0.12669 | 0.0 | 3.69 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.03 Other | | 0.4138 | | | 12.04 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: 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 = 302 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 : 238810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238810 -3017.7145 -3017.7145 -9319.1486 901.71007 -263.27085 -28595.885 -3017.7145 0 238900 -3017.9035 -3017.9035 -5231.3207 -4527.5972 -5597.3679 -5568.9971 -3017.9035 0 239000 -3017.9071 -3017.9071 -43.713979 -310.64713 159.70229 19.80291 -3017.9071 0 239100 -3017.9072 -3017.9072 156.76117 16.771738 258.33838 195.17338 -3017.9072 0 239200 -3017.9072 -3017.9072 -1.7621864 -1.1760468 -1.6404373 -2.470075 -3017.9072 0 239300 -3017.9072 -3017.9072 0.1755746 0.41505456 -0.58661698 0.69828623 -3017.9072 0 239400 -3017.9072 -3017.9072 0.14803175 -0.013575358 0.31257847 0.14509212 -3017.9072 0 239500 -3017.9072 -3017.9072 0.1588263 -0.0072417914 0.26617742 0.21754326 -3017.9072 0 239600 -3017.9072 -3017.9072 -0.011110444 0.0026349714 -0.026973965 -0.0089923377 -3017.9072 0 239700 -3017.9072 -3017.9072 -0.0002740347 -0.0008978626 0.00021164571 -0.00013588721 -3017.9072 0 239800 -3017.9072 -3017.9072 -0.00012432016 -0.00011913559 -9.1479434e-05 -0.00016234546 -3017.9072 0 239900 -3017.9072 -3017.9072 1.3712019e-07 1.1091083e-07 -3.1796805e-08 3.3224655e-07 -3017.9072 0 239939 -3017.9072 -3017.9072 -8.5026262e-07 -7.8001052e-07 -4.8810347e-07 -1.2826739e-06 -3017.9072 0 Loop time of 3.25818 on 1 procs for 1129 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 = -3017.71454839 -3017.90717294 -3017.90717294 Force two-norm initial, final = 28.3453 1.52186e-09 Force max component initial, final = 27.2023 1.22019e-09 Final line search alpha, max atom move = 1 1.22019e-09 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3291 | 2.3291 | 2.3291 | 0.0 | 71.49 Neigh | 0.48259 | 0.48259 | 0.48259 | 0.0 | 14.81 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 3.77 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.013442 | 0.013442 | 0.013442 | 0.0 | 0.41 Other | | 0.31 | | | 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: 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 = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239939 -3019.7597 -3019.7597 -10161.638 569.18676 18.944129 -31073.046 -3019.7597 0 240000 -3019.9845 -3019.9845 14.346293 -237.95405 9.0701707 271.92276 -3019.9845 0 240100 -3019.9921 -3019.9921 -205.99539 66.374772 -133.86443 -550.4965 -3019.9921 0 240200 -3019.9924 -3019.9924 -6.4465663 -12.468439 -18.135265 11.264005 -3019.9924 0 240300 -3019.9925 -3019.9925 -50.674125 -60.676615 -46.826667 -44.519094 -3019.9925 0 240400 -3019.9925 -3019.9925 0.49753504 8.5869817 -3.5919052 -3.5024713 -3019.9925 0 240500 -3019.9925 -3019.9925 1.0644804 2.6483181 0.27458644 0.27053653 -3019.9925 0 240600 -3019.9925 -3019.9925 0.0040702927 -0.041009031 0.99110378 -0.93788387 -3019.9925 0 240700 -3019.9925 -3019.9925 -0.056686682 -0.33423154 0.11723803 0.046933463 -3019.9925 0 240800 -3019.9925 -3019.9925 -0.0025774147 -0.014952447 -0.0068528102 0.014073013 -3019.9925 0 240807 -3019.9925 -3019.9925 0.033164121 0.064265411 0.01158983 0.02363712 -3019.9925 0 Loop time of 2.85637 on 1 procs for 868 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 = -3019.7596561 -3019.99246826 -3019.99246826 Force two-norm initial, final = 30.8109 6.71829e-05 Force max component initial, final = 29.5429 6.10595e-05 Final line search alpha, max atom move = 1 6.10595e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8294 | 1.8294 | 1.8294 | 0.0 | 64.05 Neigh | 0.6494 | 0.6494 | 0.6494 | 0.0 | 22.74 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 5.23 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.03 Other | | 0.227 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 324 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 : 240807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240807 -3021.9975 -3021.9975 -10881.375 -316.16327 334.44573 -32662.406 -3021.9975 0 240900 -3022.2562 -3022.2562 -610.62996 -332.88319 792.56556 -2291.5723 -3022.2562 0 241000 -3022.26 -3022.26 -313.87168 -532.95845 -731.59647 322.93988 -3022.26 0 241100 -3022.2601 -3022.2601 23.770598 58.155036 10.205494 2.9512625 -3022.2601 0 241200 -3022.2601 -3022.2601 9.3599411 18.935354 1.5983384 7.5461315 -3022.2601 0 241300 -3022.2601 -3022.2601 0.2028236 0.025768976 -0.92618143 1.5088832 -3022.2601 0 241400 -3022.2601 -3022.2601 -0.71903792 -3.8708294 5.8100489 -4.0963333 -3022.2601 0 241500 -3022.2601 -3022.2601 -0.3710994 -0.28403828 0.37205053 -1.2013105 -3022.2601 0 241600 -3022.2601 -3022.2601 0.080021612 -0.02486343 0.28389629 -0.018968019 -3022.2601 0 241700 -3022.2601 -3022.2601 0.015797833 0.015668764 0.011742879 0.019981854 -3022.2601 0 241800 -3022.2601 -3022.2601 0.00012753029 0.00015776255 0.00029082895 -6.6000619e-05 -3022.2601 0 241844 -3022.2601 -3022.2601 -8.5073642e-06 -1.0189543e-05 -7.3211543e-06 -8.0113952e-06 -3022.2601 0 Loop time of 3.14658 on 1 procs for 1037 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 = -3021.99748002 -3022.26008866 -3022.26008866 Force two-norm initial, final = 32.4063 1.69501e-08 Force max component initial, final = 31.0362 9.67541e-09 Final line search alpha, max atom move = 1 9.67541e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2912 | 2.2912 | 2.2912 | 0.0 | 72.82 Neigh | 0.49452 | 0.49452 | 0.49452 | 0.0 | 15.72 Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 3.23 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.04 Other | | 0.2578 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 241844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241844 -3024.3247 -3024.3247 -11065.012 -1418.3486 857.54529 -32634.232 -3024.3247 0 241900 -3024.5786 -3024.5786 -933.03723 -780.81865 -1837.282 -181.01102 -3024.5786 0 242000 -3024.5916 -3024.5916 -25.22695 -18.861845 -11.501979 -45.317027 -3024.5916 0 242100 -3024.592 -3024.592 -7.3418999 -15.611541 13.49651 -19.910668 -3024.592 0 242200 -3024.592 -3024.592 -15.72493 1.1790219 -22.529198 -25.824612 -3024.592 0 242300 -3024.592 -3024.592 -1.4821516 -0.72724268 -1.6331385 -2.0860737 -3024.592 0 242400 -3024.592 -3024.592 -4.9636959 -4.3427905 -4.8246919 -5.7236053 -3024.592 0 242500 -3024.592 -3024.592 0.01729654 -0.25894455 0.44959294 -0.13875877 -3024.592 0 242570 -3024.592 -3024.592 -0.0081416966 0.01523422 -0.0241929 -0.01546641 -3024.592 0 Loop time of 2.31793 on 1 procs for 726 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 = -3024.32472062 -3024.59202701 -3024.59202701 Force two-norm initial, final = 32.4394 0.000133501 Force max component initial, final = 30.9912 2.29624e-05 Final line search alpha, max atom move = 1 2.29624e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 65.61 Neigh | 0.51202 | 0.51202 | 0.51202 | 0.0 | 22.09 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 4.87 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.03 Other | | 0.1712 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 283 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 : 242570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242570 -3026.5629 -3026.5629 -10513.914 -2866.5882 1630.4558 -30305.611 -3026.5629 0 242600 -3026.7758 -3026.7758 -107.06622 -648.32913 1210.2432 -883.1127 -3026.7758 0 242700 -3026.7949 -3026.7949 111.7636 -237.80353 64.119318 508.97501 -3026.7949 0 242800 -3026.7954 -3026.7954 60.64952 -31.175529 241.58645 -28.462363 -3026.7954 0 242900 -3026.7954 -3026.7954 2.9314207 13.706203 -6.5740096 1.6620685 -3026.7954 0 243000 -3026.7954 -3026.7954 -12.476512 -7.7696272 -19.935941 -9.7239679 -3026.7954 0 243100 -3026.7954 -3026.7954 1.0754731 -2.0760487 1.7560682 3.5463998 -3026.7954 0 243200 -3026.7954 -3026.7954 -1.7523979 -2.2885755 -1.7690836 -1.1995346 -3026.7954 0 243300 -3026.7954 -3026.7954 -0.060856034 -0.26401861 -0.11081536 0.19226587 -3026.7954 0 243400 -3026.7954 -3026.7954 -0.0014240072 -0.0047898202 0.005719026 -0.0052012273 -3026.7954 0 243500 -3026.7954 -3026.7954 -4.3417187e-05 -1.6549384e-06 -5.3358423e-05 -7.52382e-05 -3026.7954 0 243515 -3026.7954 -3026.7954 2.7396759e-05 0.0001087359 -0.00020641102 0.0001798654 -3026.7954 0 Loop time of 2.94736 on 1 procs for 945 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 = -3026.56291643 -3026.79540716 -3026.79540716 Force two-norm initial, final = 30.2696 2.8585e-07 Force max component initial, final = 28.7632 1.95802e-07 Final line search alpha, max atom move = 1 1.95802e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.041 | 2.041 | 2.041 | 0.0 | 69.25 Neigh | 0.53744 | 0.53744 | 0.53744 | 0.0 | 18.23 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 4.18 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.04 Other | | 0.2442 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 317 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243515 -3028.4469 -3028.4469 -8686.1492 -4384.7575 2888.3083 -24561.998 -3028.4469 0 243600 -3028.5974 -3028.5974 -1051.7191 -1554.9858 -9.7665092 -1590.4049 -3028.5974 0 243700 -3028.5995 -3028.5995 17.277083 -3.4000647 16.616812 38.614503 -3028.5995 0 243800 -3028.5996 -3028.5996 -31.164295 -40.115857 -69.543342 16.166314 -3028.5996 0 243900 -3028.5996 -3028.5996 -0.70585539 1.6055209 -5.5140941 1.7910071 -3028.5996 0 244000 -3028.5996 -3028.5996 -1.053326 -0.34851331 1.4328061 -4.2442708 -3028.5996 0 244098 -3028.5996 -3028.5996 -0.38308395 -0.50306775 -0.42183714 -0.22434698 -3028.5996 0 Loop time of 2.03776 on 1 procs for 583 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.44688885 -3028.59956888 -3028.59956888 Force two-norm initial, final = 24.9325 0.000659083 Force max component initial, final = 23.2998 0.000477014 Final line search alpha, max atom move = 1 0.000477014 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 59.68 Neigh | 0.61397 | 0.61397 | 0.61397 | 0.0 | 30.13 Comm | 0.07926 | 0.07926 | 0.07926 | 0.0 | 3.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.03 Other | | 0.1277 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 311 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 : 244098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244098 -3029.6711 -3029.6711 -5723.9363 -5848.9347 4319.1881 -15642.062 -3029.6711 0 244100 -3029.6752 -3029.6752 -2606.3447 -2937.0949 -4711.0147 -170.92451 -3029.6752 0 244200 -3029.7309 -3029.7309 17.435654 -64.957862 29.82698 87.437845 -3029.7309 0 244300 -3029.7318 -3029.7318 -28.316052 -63.339793 -20.271382 -1.3369801 -3029.7318 0 244400 -3029.7318 -3029.7318 -24.417173 15.807113 -46.781826 -42.276807 -3029.7318 0 244500 -3029.7318 -3029.7318 6.0357724 10.849375 1.5815201 5.6764224 -3029.7318 0 244600 -3029.7318 -3029.7318 1.5646175 1.0554137 -0.37657692 4.0150156 -3029.7318 0 244700 -3029.7318 -3029.7318 -0.26148959 0.024201453 -0.47154235 -0.33712787 -3029.7318 0 244800 -3029.7318 -3029.7318 -0.023440239 -0.024989313 -0.016842799 -0.028488606 -3029.7318 0 244900 -3029.7318 -3029.7318 -2.5524631e-05 -5.2895961e-05 1.6088011e-05 -3.9765943e-05 -3029.7318 0 245000 -3029.7318 -3029.7318 -1.1429057e-07 -1.4495493e-07 -3.4877654e-07 1.5085977e-07 -3029.7318 0 245100 -3029.7318 -3029.7318 -8.5659319e-09 -5.2575002e-09 -1.610067e-08 -4.3396251e-09 -3029.7318 0 Loop time of 2.98817 on 1 procs for 1002 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 = -3029.67112696 -3029.73177443 -3029.73177443 Force two-norm initial, final = 17.0197 6.35494e-11 Force max component initial, final = 14.8323 1.76875e-11 Final line search alpha, max atom move = 1 1.76875e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2022 | 2.2022 | 2.2022 | 0.0 | 73.70 Neigh | 0.4216 | 0.4216 | 0.4216 | 0.0 | 14.11 Comm | 0.11039 | 0.11039 | 0.11039 | 0.0 | 3.69 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.04 Other | | 0.2526 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245100 -3030.0479 -3030.0479 -1896.9984 -6859.1825 5896.088 -4727.9007 -3030.0479 0 245200 -3030.0537 -3030.0537 14.157583 1.5165174 22.73746 18.218771 -3030.0537 0 245300 -3030.0538 -3030.0538 12.982391 -5.6064344 21.679554 22.874052 -3030.0538 0 245400 -3030.0538 -3030.0538 -0.95959355 -0.58801963 -2.7527661 0.46200513 -3030.0538 0 245500 -3030.0538 -3030.0538 0.23971094 0.51284616 -0.41686675 0.6231534 -3030.0538 0 245564 -3030.0538 -3030.0538 0.00085216766 -0.0023659296 -0.0044043951 0.0093268277 -3030.0538 0 Loop time of 1.50747 on 1 procs for 464 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 = -3030.04788894 -3030.05378178 -3030.05378178 Force two-norm initial, final = 9.76833 1.8077e-05 Force max component initial, final = 6.50247 8.8419e-06 Final line search alpha, max atom move = 1 8.8419e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95177 | 0.95177 | 0.95177 | 0.0 | 63.14 Neigh | 0.34869 | 0.34869 | 0.34869 | 0.0 | 23.13 Comm | 0.077255 | 0.077255 | 0.077255 | 0.0 | 5.12 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.03 Other | | 0.1292 | | | 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: 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 = 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 : 245564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245564 -3029.6282 -3029.6282 2132.1906 -6865.9546 6976.6947 6285.8316 -3029.6282 0 245600 -3029.638 -3029.638 587.3247 1272.9838 64.159268 424.83099 -3029.638 0 245700 -3029.6386 -3029.6386 104.31502 98.938146 122.72839 91.278514 -3029.6386 0 245800 -3029.6386 -3029.6386 16.458774 29.429244 10.985624 8.9614544 -3029.6386 0 245900 -3029.6386 -3029.6386 -0.72638985 -1.6938434 5.0802653 -5.5655914 -3029.6386 0 246000 -3029.6386 -3029.6386 0.16827149 0.056734069 0.58057418 -0.13249379 -3029.6386 0 246100 -3029.6386 -3029.6386 -0.020950776 -0.030220475 -0.084125547 0.051493695 -3029.6386 0 246200 -3029.6386 -3029.6386 0.006999506 0.0027440837 0.010347967 0.0079064676 -3029.6386 0 246300 -3029.6386 -3029.6386 2.7657058e-05 -7.8445902e-05 7.579886e-05 8.5618217e-05 -3029.6386 0 246400 -3029.6386 -3029.6386 -3.250875e-07 -4.886945e-07 -1.884109e-07 -2.981571e-07 -3029.6386 0 246408 -3029.6386 -3029.6386 9.302051e-07 6.5920135e-07 1.0055781e-06 1.1258358e-06 -3029.6386 0 Loop time of 2.60089 on 1 procs for 844 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 = -3029.62818179 -3029.63863857 -3029.63863857 Force two-norm initial, final = 11.1945 1.5702e-09 Force max component initial, final = 6.61335 1.06717e-09 Final line search alpha, max atom move = 1 1.06717e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 73.50 Neigh | 0.35885 | 0.35885 | 0.35885 | 0.0 | 13.80 Comm | 0.066326 | 0.066326 | 0.066326 | 0.0 | 2.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.04 Other | | 0.2629 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 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 : 246408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246408 -3028.5819 -3028.5819 5624.2121 1106.6369 330.3241 15435.675 -3028.5819 0 246500 -3028.6326 -3028.6326 54.110048 108.00044 -60.371477 114.70118 -3028.6326 0 246600 -3028.6328 -3028.6328 3.8484665 -32.186703 24.674637 19.057465 -3028.6328 0 246700 -3028.6328 -3028.6328 -1.9073709 -2.9381976 -0.82191315 -1.962002 -3028.6328 0 246800 -3028.6328 -3028.6328 -7.3848514 -7.8900278 -12.727044 -1.5374824 -3028.6328 0 246900 -3028.6328 -3028.6328 -1.9999699 -3.9793312 0.62008516 -2.6406635 -3028.6328 0 247000 -3028.6328 -3028.6328 -0.080446997 -0.045126448 0.38895163 -0.58516617 -3028.6328 0 247100 -3028.6328 -3028.6328 -0.0098559266 0.20329688 -0.22761691 -0.0052477483 -3028.6328 0 247200 -3028.6328 -3028.6328 -0.020310407 -0.028532623 -0.024669877 -0.0077287214 -3028.6328 0 247300 -3028.6328 -3028.6328 -8.8297649e-05 -0.00020394579 -0.00031266303 0.00025171587 -3028.6328 0 247368 -3028.6328 -3028.6328 -5.7059777e-06 -5.4103627e-07 3.920363e-06 -2.049726e-05 -3028.6328 0 Loop time of 3.05103 on 1 procs for 960 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 = -3028.58189891 -3028.63282145 -3028.63282145 Force two-norm initial, final = 15.3874 1.98163e-08 Force max component initial, final = 14.633 1.94303e-08 Final line search alpha, max atom move = 1 1.94303e-08 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2048 | 2.2048 | 2.2048 | 0.0 | 72.26 Neigh | 0.44997 | 0.44997 | 0.44997 | 0.0 | 14.75 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 4.01 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.04 Other | | 0.2725 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 247 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247368 -3027.4928 -3027.4928 5920.7955 -5741.7629 6569.9668 16934.183 -3027.4928 0 247400 -3027.5502 -3027.5502 176.37251 164.26 457.98568 -93.12814 -3027.5502 0 247500 -3027.5545 -3027.5545 -46.352893 -113.89713 -39.483208 14.321658 -3027.5545 0 247600 -3027.5546 -3027.5546 -2.2753919 3.0853753 -5.630415 -4.2811361 -3027.5546 0 247700 -3027.5546 -3027.5546 2.5295833 3.0466937 4.258049 0.28400732 -3027.5546 0 247800 -3027.5546 -3027.5546 -0.04675405 0.004152054 -0.0074577916 -0.13695641 -3027.5546 0 247900 -3027.5546 -3027.5546 -0.011956122 -0.011243528 -0.0089475201 -0.015677318 -3027.5546 0 248000 -3027.5546 -3027.5546 -0.00044639444 0.00079947739 0.0018061923 -0.0039448531 -3027.5546 0 248100 -3027.5546 -3027.5546 -1.0835557e-05 -1.311611e-05 -1.517802e-05 -4.2125405e-06 -3027.5546 0 248200 -3027.5546 -3027.5546 9.4277635e-08 2.8674055e-07 2.5838633e-07 -2.6229397e-07 -3027.5546 0 248201 -3027.5546 -3027.5546 -2.3982875e-08 -7.7647992e-08 -5.502756e-08 6.0726926e-08 -3027.5546 0 Loop time of 2.67988 on 1 procs for 833 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 = -3027.49275073 -3027.55462885 -3027.55462885 Force two-norm initial, final = 18.7667 2.42057e-10 Force max component initial, final = 16.0572 7.36593e-11 Final line search alpha, max atom move = 1 7.36593e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8235 | 1.8235 | 1.8235 | 0.0 | 68.05 Neigh | 0.45421 | 0.45421 | 0.45421 | 0.0 | 16.95 Comm | 0.16574 | 0.16574 | 0.16574 | 0.0 | 6.18 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.03 Other | | 0.2352 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 189 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 : 248201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248201 -3026.2221 -3026.2221 6869.8515 -5239.7966 6125.0886 19724.262 -3026.2221 0 248300 -3026.3043 -3026.3043 -43.004114 -34.132457 -41.411563 -53.468321 -3026.3043 0 248400 -3026.3046 -3026.3046 -21.257667 8.770115 -11.992846 -60.55027 -3026.3046 0 248500 -3026.3046 -3026.3046 -8.1581703 -13.638755 1.4645305 -12.300286 -3026.3046 0 248600 -3026.3046 -3026.3046 -1.6723748 -4.264001 -2.5936968 1.8405734 -3026.3046 0 248700 -3026.3046 -3026.3046 -1.5243277 1.5926455 -3.2249216 -2.940707 -3026.3046 0 248800 -3026.3046 -3026.3046 0.3366375 0.50937822 -0.29909605 0.79963034 -3026.3046 0 248900 -3026.3046 -3026.3046 -0.018240424 -0.46232053 0.019240429 0.38835883 -3026.3046 0 249000 -3026.3046 -3026.3046 -0.0011083801 -0.0002163538 -0.0014608116 -0.001647975 -3026.3046 0 249100 -3026.3046 -3026.3046 -0.00012074039 -0.00027291206 0.00023012321 -0.00031943233 -3026.3046 0 249200 -3026.3046 -3026.3046 -1.2009704e-05 -6.6243163e-06 -1.5059449e-05 -1.4345348e-05 -3026.3046 0 249215 -3026.3046 -3026.3046 9.0206681e-06 1.0388546e-05 4.3383236e-06 1.2335135e-05 -3026.3046 0 Loop time of 3.19047 on 1 procs for 1014 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 = -3026.22206964 -3026.30463909 -3026.30463909 Force two-norm initial, final = 21.0665 1.58698e-08 Force max component initial, final = 18.7073 1.16984e-08 Final line search alpha, max atom move = 1 1.16984e-08 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2576 | 2.2576 | 2.2576 | 0.0 | 70.76 Neigh | 0.44385 | 0.44385 | 0.44385 | 0.0 | 13.91 Comm | 0.15684 | 0.15684 | 0.15684 | 0.0 | 4.92 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.04 Other | | 0.3308 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 249215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249215 -3024.9905 -3024.9905 6958.5756 -4419.741 5359.0734 19936.394 -3024.9905 0 249300 -3025.0704 -3025.0704 18.581391 166.63087 -187.3663 76.479607 -3025.0704 0 249400 -3025.0716 -3025.0716 -10.221718 -19.735141 16.815126 -27.745138 -3025.0716 0 249500 -3025.0716 -3025.0716 -0.68277458 52.123497 -50.421461 -3.7503597 -3025.0716 0 249600 -3025.0716 -3025.0716 -9.943038 -11.743753 -23.058755 4.9733946 -3025.0716 0 249700 -3025.0716 -3025.0716 -0.57380369 -1.6178464 -1.1402659 1.0367013 -3025.0716 0 249800 -3025.0716 -3025.0716 0.27339916 -0.98895451 -0.049539638 1.8586916 -3025.0716 0 249900 -3025.0716 -3025.0716 0.55926736 0.35154299 1.3130794 0.013179658 -3025.0716 0 250000 -3025.0716 -3025.0716 0.015211995 -0.099000307 0.025989788 0.1186465 -3025.0716 0 250100 -3025.0716 -3025.0716 0.00035221663 -0.00057014426 7.2421978e-05 0.0015543722 -3025.0716 0 250102 -3025.0716 -3025.0716 -0.0099236283 -0.0071853932 -0.014204334 -0.0083811581 -3025.0716 0 Loop time of 3.07589 on 1 procs for 887 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 = -3024.99051435 -3025.07160347 -3025.07160347 Force two-norm initial, final = 20.8782 1.71163e-05 Force max component initial, final = 18.9139 1.34788e-05 Final line search alpha, max atom move = 1 1.34788e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1574 | 2.1574 | 2.1574 | 0.0 | 70.14 Neigh | 0.52903 | 0.52903 | 0.52903 | 0.0 | 17.20 Comm | 0.13077 | 0.13077 | 0.13077 | 0.0 | 4.25 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.03 Other | | 0.2575 | | | 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: 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 = 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 : 250102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250102 -3023.9082 -3023.9082 6230.373 -3545.9919 4489.7419 17747.369 -3023.9082 0 250200 -3023.9721 -3023.9721 -96.108207 -263.77226 -1.5721005 -22.98026 -3023.9721 0 250300 -3023.9728 -3023.9728 6.9015565 0.96669318 13.165557 6.5724188 -3023.9728 0 250400 -3023.9728 -3023.9728 -9.7299664 7.1512606 6.6472922 -42.988452 -3023.9728 0 250500 -3023.9728 -3023.9728 -4.0899894 -11.528608 -0.37923028 -0.36212998 -3023.9728 0 250600 -3023.9728 -3023.9728 -1.9949619 -0.66719359 -3.221166 -2.096526 -3023.9728 0 250700 -3023.9728 -3023.9728 -0.0072619031 -0.29454977 0.30441473 -0.031650665 -3023.9728 0 250800 -3023.9728 -3023.9728 -0.11244534 -0.10607696 0.024668712 -0.25592778 -3023.9728 0 250871 -3023.9728 -3023.9728 -0.0090721995 0.019028234 -0.040818432 -0.0054264008 -3023.9728 0 Loop time of 2.64667 on 1 procs for 769 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 = -3023.90820611 -3023.97283496 -3023.97283496 Force two-norm initial, final = 18.4553 7.02075e-05 Force max component initial, final = 16.842 3.87447e-05 Final line search alpha, max atom move = 1 3.87447e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8156 | 1.8156 | 1.8156 | 0.0 | 68.60 Neigh | 0.51992 | 0.51992 | 0.51992 | 0.0 | 19.64 Comm | 0.073832 | 0.073832 | 0.073832 | 0.0 | 2.79 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.03 Other | | 0.2362 | | | 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: 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 = 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 : 250871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250871 -3023.0307 -3023.0307 5200.1563 -2611.6112 3541.3312 14670.749 -3023.0307 0 250900 -3023.071 -3023.071 -887.38662 -1026.5324 98.41889 -1734.0464 -3023.071 0 251000 -3023.0743 -3023.0743 -179.7059 53.539091 -453.0289 -139.62788 -3023.0743 0 251100 -3023.0745 -3023.0745 9.4883975 29.017793 8.2259685 -8.7785688 -3023.0745 0 251200 -3023.0745 -3023.0745 20.742393 33.96225 9.5324658 18.732463 -3023.0745 0 251300 -3023.0745 -3023.0745 -6.2280531 -6.9652002 -1.9340368 -9.7849223 -3023.0745 0 251400 -3023.0745 -3023.0745 0.021987297 0.030171311 -0.0016292016 0.037419782 -3023.0745 0 251500 -3023.0745 -3023.0745 0.11651466 0.024387058 0.16367291 0.161484 -3023.0745 0 251600 -3023.0745 -3023.0745 -0.0046769766 -0.0057627428 -0.0034449068 -0.0048232801 -3023.0745 0 251700 -3023.0745 -3023.0745 9.5212867e-05 1.8477473e-05 3.2976862e-05 0.00023418427 -3023.0745 0 251800 -3023.0745 -3023.0745 1.466706e-06 1.9067811e-06 3.2190868e-08 2.461146e-06 -3023.0745 0 251887 -3023.0745 -3023.0745 -4.4974698e-08 -4.1770596e-08 -7.2813541e-08 -2.0339958e-08 -3023.0745 0 Loop time of 3.21018 on 1 procs for 1016 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.03074616 -3023.0744709 -3023.0744709 Force two-norm initial, final = 15.1517 9.58042e-11 Force max component initial, final = 13.9261 6.91312e-11 Final line search alpha, max atom move = 1 6.91312e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4964 | 2.4964 | 2.4964 | 0.0 | 77.76 Neigh | 0.3015 | 0.3015 | 0.3015 | 0.0 | 9.39 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 3.98 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.03 Other | | 0.2833 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 152 Dangerous builds = 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 : 251887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251887 -3022.3888 -3022.3888 3751.3987 -1988.8419 2518.3716 10724.666 -3022.3888 0 251900 -3022.4079 -3022.4079 569.55881 323.3021 882.61357 502.76077 -3022.4079 0 252000 -3022.4123 -3022.4123 -71.31003 212.94579 -200.45833 -226.41756 -3022.4123 0 252100 -3022.4126 -3022.4126 40.148146 22.27692 66.470862 31.696657 -3022.4126 0 252200 -3022.4126 -3022.4126 2.9267974 1.2352296 5.3142564 2.2309063 -3022.4126 0 252300 -3022.4126 -3022.4126 -1.0409036 -0.81175242 -1.0922155 -1.2187428 -3022.4126 0 252400 -3022.4126 -3022.4126 -0.051084619 0.026292074 -0.040717688 -0.13882824 -3022.4126 0 252490 -3022.4126 -3022.4126 0.17291915 0.11407949 0.18527664 0.21940131 -3022.4126 0 Loop time of 1.89249 on 1 procs for 603 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 = -3022.3887854 -3022.4125572 -3022.4125572 Force two-norm initial, final = 11.077 0.000302789 Force max component initial, final = 10.1826 0.000208309 Final line search alpha, max atom move = 1 0.000208309 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3185 | 1.3185 | 1.3185 | 0.0 | 69.67 Neigh | 0.32367 | 0.32367 | 0.32367 | 0.0 | 17.10 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 5.49 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.04 Other | | 0.1456 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 166 Dangerous builds = 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 : 252490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252490 -3021.9937 -3021.9937 2269.929 -1249.6685 1462.7212 6596.7343 -3021.9937 0 252500 -3022.0008 -3022.0008 1908.2983 3323.1283 1217.733 1184.0336 -3022.0008 0 252600 -3022.0028 -3022.0028 214.07219 -186.3726 635.37466 193.21451 -3022.0028 0 252700 -3022.0028 -3022.0028 -1.6429533 -0.83165816 5.1891595 -9.2863611 -3022.0028 0 252800 -3022.0028 -3022.0028 -3.139129 -1.8700024 -6.549519 -0.99786544 -3022.0028 0 252900 -3022.0028 -3022.0028 0.22830989 0.029083813 0.31385653 0.34198933 -3022.0028 0 253000 -3022.0028 -3022.0028 -0.19233647 -0.25813732 -0.081202742 -0.23766935 -3022.0028 0 253100 -3022.0028 -3022.0028 -0.0045278067 -0.0076400533 -0.0017127467 -0.0042306201 -3022.0028 0 253200 -3022.0028 -3022.0028 -0.00016396723 -2.0614146e-05 -0.00028180999 -0.00018947756 -3022.0028 0 253300 -3022.0028 -3022.0028 1.8412477e-05 3.2897548e-07 2.512804e-05 2.9780415e-05 -3022.0028 0 253326 -3022.0028 -3022.0028 8.8069326e-07 5.846976e-06 -6.86805e-06 3.6631538e-06 -3022.0028 0 Loop time of 3.03432 on 1 procs for 836 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 = -3021.99365416 -3022.00278592 -3022.00278592 Force two-norm initial, final = 6.80092 9.32952e-09 Force max component initial, final = 6.26438 6.52264e-09 Final line search alpha, max atom move = 1 6.52264e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2478 | 2.2478 | 2.2478 | 0.0 | 74.08 Neigh | 0.3835 | 0.3835 | 0.3835 | 0.0 | 12.64 Comm | 0.1173 | 0.1173 | 0.1173 | 0.0 | 3.87 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.03 Other | | 0.2845 | | | 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: 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 = 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 : 253326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253326 -3021.8509 -3021.8509 845.52944 -438.70776 540.25709 2435.039 -3021.8509 0 253400 -3021.8522 -3021.8522 -121.66494 120.4554 -103.23073 -382.21947 -3021.8522 0 253500 -3021.8522 -3021.8522 0.68745907 -2.0568336 2.062788 2.0564228 -3021.8522 0 253600 -3021.8522 -3021.8522 -0.82467372 -0.72260008 -4.1990106 2.4475896 -3021.8522 0 253700 -3021.8522 -3021.8522 0.14799857 0.17771 0.25663567 0.0096500469 -3021.8522 0 253800 -3021.8522 -3021.8522 0.0059580866 0.0074988436 -0.0030213152 0.013396731 -3021.8522 0 253900 -3021.8522 -3021.8522 -8.1596643e-06 -8.4511532e-05 -0.00012388317 0.00018391571 -3021.8522 0 254000 -3021.8522 -3021.8522 -8.3419147e-08 1.8834447e-07 -1.7838379e-07 -2.6021812e-07 -3021.8522 0 254092 -3021.8522 -3021.8522 1.218639e-07 5.9430186e-08 -1.1555947e-09 3.0731712e-07 -3021.8522 0 Loop time of 2.73028 on 1 procs for 766 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 = -3021.85092772 -3021.85219674 -3021.85219674 Force two-norm initial, final = 2.5074 3.11325e-10 Force max component initial, final = 2.3126 2.91864e-10 Final line search alpha, max atom move = 1 2.91864e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1019 | 2.1019 | 2.1019 | 0.0 | 76.99 Neigh | 0.25401 | 0.25401 | 0.25401 | 0.0 | 9.30 Comm | 0.075307 | 0.075307 | 0.075307 | 0.0 | 2.76 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.03 Other | | 0.2979 | | | 10.91 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 92 Dangerous builds = 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 : 254092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254092 -3021.9602 -3021.9602 -659.17779 209.41045 -397.57746 -1789.3664 -3021.9602 0 254100 -3021.9607 -3021.9607 116.2167 160.21641 168.97676 19.456916 -3021.9607 0 254200 -3021.9609 -3021.9609 7.2025601 3.0198116 12.345558 6.2423107 -3021.9609 0 254300 -3021.9609 -3021.9609 3.291892 7.6649181 4.4115729 -2.2008151 -3021.9609 0 254400 -3021.9609 -3021.9609 0.6425887 0.79599661 0.80269786 0.32907163 -3021.9609 0 254500 -3021.9609 -3021.9609 -0.39745752 -0.60460468 -0.23277664 -0.35499126 -3021.9609 0 254600 -3021.9609 -3021.9609 -0.00050503246 0.00062623856 -0.00091688612 -0.0012244498 -3021.9609 0 254700 -3021.9609 -3021.9609 0.00051467405 0.00033654781 0.00075119909 0.00045627524 -3021.9609 0 254800 -3021.9609 -3021.9609 -1.1737371e-06 -1.4201362e-06 -1.1952585e-06 -9.0581671e-07 -3021.9609 0 254818 -3021.9609 -3021.9609 -2.3923093e-07 7.0144192e-07 6.595586e-08 -1.4850906e-06 -3021.9609 0 Loop time of 2.6768 on 1 procs for 726 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 = -3021.96024352 -3021.96087319 -3021.96087319 Force two-norm initial, final = 1.81787 1.69585e-09 Force max component initial, final = 1.69946 1.41047e-09 Final line search alpha, max atom move = 1 1.41047e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.024 | 2.024 | 2.024 | 0.0 | 75.61 Neigh | 0.30072 | 0.30072 | 0.30072 | 0.0 | 11.23 Comm | 0.12053 | 0.12053 | 0.12053 | 0.0 | 4.50 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.04 Other | | 0.2304 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 124 Dangerous builds = 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 : 254818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254818 -3022.3224 -3022.3224 -1812.1561 1135.9819 -1054.8548 -5517.5952 -3022.3224 0 254900 -3022.3292 -3022.3292 43.80204 -218.97423 300.25998 50.120368 -3022.3292 0 255000 -3022.3293 -3022.3293 -1.9900163 1.0603021 -4.6361121 -2.394239 -3022.3293 0 255100 -3022.3293 -3022.3293 1.4466128 1.9124166 0.030861499 2.3965603 -3022.3293 0 255200 -3022.3293 -3022.3293 4.1429531 -0.91534335 7.3878806 5.9563219 -3022.3293 0 255300 -3022.3293 -3022.3293 -0.34078949 -1.0188499 1.0224618 -1.0259804 -3022.3293 0 255302 -3022.3293 -3022.3293 -0.51547328 -0.44623978 -1.1913051 0.091125051 -3022.3293 0 Loop time of 1.9446 on 1 procs for 484 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 = -3022.32240089 -3022.32926165 -3022.32926165 Force two-norm initial, final = 5.68008 0.00141023 Force max component initial, final = 5.2402 0.00113132 Final line search alpha, max atom move = 1 0.00113132 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 64.30 Neigh | 0.40501 | 0.40501 | 0.40501 | 0.0 | 20.83 Comm | 0.061045 | 0.061045 | 0.061045 | 0.0 | 3.14 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.2274 | | | 11.69 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 188 Dangerous builds = 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 : 255302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255302 -3022.9336 -3022.9336 -3330.6445 1803.3275 -2274.1277 -9521.1332 -3022.9336 0 255400 -3022.9534 -3022.9534 20.189151 169.78201 -69.103675 -40.11088 -3022.9534 0 255500 -3022.9536 -3022.9536 -17.081044 -29.33824 -4.7500835 -17.154809 -3022.9536 0 255600 -3022.9536 -3022.9536 -10.67824 -21.843488 -13.423983 3.2327518 -3022.9536 0 255700 -3022.9536 -3022.9536 -0.9754412 0.52799528 -1.86486 -1.5894589 -3022.9536 0 255800 -3022.9536 -3022.9536 -1.5081697 -0.94203133 -2.3988903 -1.1835874 -3022.9536 0 255900 -3022.9536 -3022.9536 0.048459184 0.013125903 0.29065468 -0.15840303 -3022.9536 0 256000 -3022.9536 -3022.9536 0.0071097256 0.016672226 0.034582305 -0.029925355 -3022.9536 0 256100 -3022.9536 -3022.9536 1.5020392e-05 4.3524756e-05 -1.1608828e-05 1.3145247e-05 -3022.9536 0 256200 -3022.9536 -3022.9536 -3.2534585e-09 -1.3735941e-07 3.2864078e-08 9.4734956e-08 -3022.9536 0 256230 -3022.9536 -3022.9536 -2.8219279e-08 -3.1920151e-08 -1.301991e-08 -3.9717775e-08 -3022.9536 0 Loop time of 2.9062 on 1 procs for 928 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 = -3022.93362642 -3022.95356133 -3022.95356133 Force two-norm initial, final = 9.83693 8.76006e-11 Force max component initial, final = 9.04167 3.77182e-11 Final line search alpha, max atom move = 1 3.77182e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.272 | 2.272 | 2.272 | 0.0 | 78.18 Neigh | 0.28841 | 0.28841 | 0.28841 | 0.0 | 9.92 Comm | 0.085712 | 0.085712 | 0.085712 | 0.0 | 2.95 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.04 Other | | 0.2587 | | | 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: 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 = 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 : 256230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256230 -3023.7793 -3023.7793 -4464.2454 2396.7028 -2984.6469 -12804.792 -3023.7793 0 256300 -3023.8158 -3023.8158 -609.35133 -409.55394 -924.05576 -494.44429 -3023.8158 0 256400 -3023.8167 -3023.8167 151.06221 -1.1987253 317.1081 137.27725 -3023.8167 0 256500 -3023.8167 -3023.8167 -1.4687359 1.2908858 -7.3573102 1.6602167 -3023.8167 0 256600 -3023.8167 -3023.8167 0.48065023 0.12267805 1.3359691 -0.016696493 -3023.8167 0 256700 -3023.8167 -3023.8167 0.20508655 0.25630462 0.35539414 0.0035608862 -3023.8167 0 256800 -3023.8167 -3023.8167 0.047012742 -0.5152827 0.38977528 0.26654564 -3023.8167 0 256900 -3023.8167 -3023.8167 0.0078362 0.07252881 -0.03238009 -0.01664012 -3023.8167 0 257000 -3023.8167 -3023.8167 4.9392707e-06 -2.3357819e-05 -9.8529679e-06 4.8028599e-05 -3023.8167 0 257100 -3023.8167 -3023.8167 3.9778311e-08 2.7924665e-07 1.5254927e-07 -3.1246098e-07 -3023.8167 0 257101 -3023.8167 -3023.8167 -6.4166371e-08 -2.6987354e-07 -1.7507019e-07 2.5244462e-07 -3023.8167 0 Loop time of 2.21455 on 1 procs for 871 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 = -3023.77930163 -3023.81668543 -3023.81668543 Force two-norm initial, final = 13.2233 5.6234e-10 Force max component initial, final = 12.158 2.56174e-10 Final line search alpha, max atom move = 1 2.56174e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 67.44 Neigh | 0.44154 | 0.44154 | 0.44154 | 0.0 | 19.94 Comm | 0.093818 | 0.093818 | 0.093818 | 0.0 | 4.24 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.1845 | | | 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: 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 = 201 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257101 -3024.831 -3024.831 -5450.3484 3085.1512 -3827.1146 -15609.082 -3024.831 0 257200 -3024.8874 -3024.8874 -54.299676 -12.812551 -26.076676 -124.0098 -3024.8874 0 257300 -3024.8879 -3024.8879 -9.3151168 -12.14001 -6.0886775 -9.716663 -3024.8879 0 257400 -3024.8879 -3024.8879 -1.9108862 2.8645394 -1.8838695 -6.7133284 -3024.8879 0 257500 -3024.8879 -3024.8879 -0.49523597 0.28709368 -0.7593323 -1.0134693 -3024.8879 0 257600 -3024.8879 -3024.8879 -0.0025950752 0.001830864 -0.008584213 -0.0010318766 -3024.8879 0 257700 -3024.8879 -3024.8879 -0.00013135627 0.0016658807 -0.00083437137 -0.0012255781 -3024.8879 0 257800 -3024.8879 -3024.8879 0.00018822149 0.00033715102 0.00013154954 9.5963906e-05 -3024.8879 0 257900 -3024.8879 -3024.8879 -1.7614861e-07 1.1956758e-07 -1.4845205e-06 8.3650706e-07 -3024.8879 0 257914 -3024.8879 -3024.8879 1.2962969e-07 8.0161345e-08 1.5244315e-07 1.5628457e-07 -3024.8879 0 Loop time of 1.53754 on 1 procs for 813 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 = -3024.83104725 -3024.88790227 -3024.88790227 Force two-norm initial, final = 16.1909 2.51024e-10 Force max component initial, final = 14.8175 1.48364e-10 Final line search alpha, max atom move = 1 1.48364e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 71.31 Neigh | 0.23915 | 0.23915 | 0.23915 | 0.0 | 15.55 Comm | 0.070987 | 0.070987 | 0.070987 | 0.0 | 4.62 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.1299 | | | 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: 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 = 211 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257914 -3026.037 -3026.037 -6141.0081 3708.211 -4643.1843 -17488.051 -3026.037 0 258000 -3026.109 -3026.109 -39.501906 -274.97425 -87.135877 243.60441 -3026.109 0 258100 -3026.1102 -3026.1102 8.018362 41.166236 8.8372282 -25.948378 -3026.1102 0 258200 -3026.1102 -3026.1102 -3.2268181 -13.722195 8.2162149 -4.1744739 -3026.1102 0 258300 -3026.1102 -3026.1102 -0.42130928 0.19392461 -0.21602884 -1.2418236 -3026.1102 0 258400 -3026.1102 -3026.1102 2.5756261 1.8500104 3.7755914 2.1012766 -3026.1102 0 258500 -3026.1102 -3026.1102 1.3164156 1.1468486 1.960349 0.84204908 -3026.1102 0 258600 -3026.1102 -3026.1102 -0.0056279841 0.0058104803 -0.0022960244 -0.020398408 -3026.1102 0 258648 -3026.1102 -3026.1102 -0.00051778784 -0.0001392236 -5.2572865e-05 -0.0013615671 -3026.1102 0 Loop time of 1.64907 on 1 procs for 734 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 = -3026.03697236 -3026.11022686 -3026.11022686 Force two-norm initial, final = 18.2695 1.907e-06 Force max component initial, final = 16.5968 1.29224e-06 Final line search alpha, max atom move = 1 1.29224e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1209 | 1.1209 | 1.1209 | 0.0 | 67.97 Neigh | 0.33311 | 0.33311 | 0.33311 | 0.0 | 20.20 Comm | 0.065281 | 0.065281 | 0.065281 | 0.0 | 3.96 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.1288 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 258648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258648 -3027.2975 -3027.2975 -6248.2688 4457.0032 -5338.0844 -17863.725 -3027.2975 0 258700 -3027.3725 -3027.3725 348.59035 980.05639 -502.9224 568.63707 -3027.3725 0 258800 -3027.3748 -3027.3748 79.186058 64.214858 81.338639 92.004676 -3027.3748 0 258900 -3027.3748 -3027.3748 -26.763786 -9.7321747 1.0631119 -71.622294 -3027.3748 0 259000 -3027.3748 -3027.3748 -1.1237375 -1.0817606 -0.34290452 -1.9465474 -3027.3748 0 259100 -3027.3748 -3027.3748 -0.56482985 -1.0216929 -0.08005401 -0.59274267 -3027.3748 0 259200 -3027.3748 -3027.3748 -0.0051522066 -0.015068594 -0.037566704 0.037178679 -3027.3748 0 259300 -3027.3748 -3027.3748 0.26934377 0.26704231 0.23343902 0.30754998 -3027.3748 0 259400 -3027.3748 -3027.3748 -0.014348872 -0.0065968178 -0.0047661889 -0.03168361 -3027.3748 0 259500 -3027.3748 -3027.3748 0.00058552165 0.00084235151 0.00037835851 0.00053585493 -3027.3748 0 259600 -3027.3748 -3027.3748 -1.0040253e-07 2.6315151e-07 -1.0399625e-06 4.7560345e-07 -3027.3748 0 259698 -3027.3748 -3027.3748 -8.4968712e-09 1.0753414e-08 1.7741342e-07 -2.1365745e-07 -3027.3748 0 Loop time of 2.33366 on 1 procs for 1050 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 = -3027.29747419 -3027.37479889 -3027.37479889 Force two-norm initial, final = 18.9449 2.65399e-10 Force max component initial, final = 16.9484 2.02722e-10 Final line search alpha, max atom move = 1 2.02722e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.646 | 1.646 | 1.646 | 0.0 | 70.53 Neigh | 0.41215 | 0.41215 | 0.41215 | 0.0 | 17.66 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 4.53 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.05 Other | | 0.1685 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 230 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259698 -3028.4434 -3028.4434 -5526.1041 5140.1384 -5792.8373 -15925.613 -3028.4434 0 259700 -3028.4477 -3028.4477 -2618.542 -4564.5408 -2982.9773 -308.10784 -3028.4477 0 259800 -3028.5057 -3028.5057 -43.07938 -54.605538 -65.373053 -9.2595478 -3028.5057 0 259900 -3028.5061 -3028.5061 -239.88253 -414.76376 -513.63314 208.74931 -3028.5061 0 260000 -3028.5061 -3028.5061 3.4059257 13.045275 -10.605938 7.7784406 -3028.5061 0 260100 -3028.5061 -3028.5061 -0.049357 0.72761539 -0.40325662 -0.47242976 -3028.5061 0 260200 -3028.5061 -3028.5061 0.34339799 0.39634809 0.30772263 0.32612324 -3028.5061 0 260225 -3028.5061 -3028.5061 -0.036336417 0.041997828 -0.064275895 -0.086731186 -3028.5061 0 Loop time of 1.57529 on 1 procs for 527 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 = -3028.44339655 -3028.5061248 -3028.5061248 Force two-norm initial, final = 17.4607 0.000197265 Force max component initial, final = 15.1053 8.22691e-05 Final line search alpha, max atom move = 1 8.22691e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 69.40 Neigh | 0.30066 | 0.30066 | 0.30066 | 0.0 | 19.09 Comm | 0.046755 | 0.046755 | 0.046755 | 0.0 | 2.97 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.04 Other | | 0.1339 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 260225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260225 -3029.231 -3029.231 -3621.0488 5640.9116 -5970.926 -10533.132 -3029.231 0 260300 -3029.2588 -3029.2588 -91.248484 11.537784 -92.77534 -192.5079 -3029.2588 0 260400 -3029.2598 -3029.2598 7.6129314 11.012621 15.097125 -3.2709516 -3029.2598 0 260500 -3029.2598 -3029.2598 -3.0413598 -12.506491 -15.927609 19.310021 -3029.2598 0 260600 -3029.2598 -3029.2598 -0.3400148 -3.7445617 3.8136272 -1.0891099 -3029.2598 0 260700 -3029.2598 -3029.2598 -0.22769604 -0.69123627 -0.3361156 0.34426375 -3029.2598 0 260800 -3029.2598 -3029.2598 0.18343754 -0.052823387 0.14563093 0.45750506 -3029.2598 0 260900 -3029.2598 -3029.2598 0.37356561 0.42483783 0.37628772 0.31957127 -3029.2598 0 261000 -3029.2598 -3029.2598 0.017365663 -0.35538813 0.21002495 0.19746017 -3029.2598 0 261100 -3029.2598 -3029.2598 0.013253857 0.0057097775 0.023216371 0.010835421 -3029.2598 0 261200 -3029.2598 -3029.2598 0.0034061333 0.0089453358 0.0047134214 -0.0034403575 -3029.2598 0 261300 -3029.2598 -3029.2598 0.0011211369 0.0010868996 0.0011691687 0.0011073424 -3029.2598 0 261400 -3029.2598 -3029.2598 -3.0029849e-07 -4.5640615e-07 -3.0366658e-07 -1.4082274e-07 -3029.2598 0 261445 -3029.2598 -3029.2598 2.6473404e-07 1.4209839e-07 1.9426329e-07 4.5784045e-07 -3029.2598 0 Loop time of 4.49188 on 1 procs for 1220 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 = -3029.23102503 -3029.25981442 -3029.25981442 Force two-norm initial, final = 13.0764 5.0064e-10 Force max component initial, final = 9.98805 4.3417e-10 Final line search alpha, max atom move = 1 4.3417e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3547 | 3.3547 | 3.3547 | 0.0 | 74.68 Neigh | 0.34395 | 0.34395 | 0.34395 | 0.0 | 7.66 Comm | 0.16923 | 0.16923 | 0.16923 | 0.0 | 3.77 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.03 Other | | 0.6222 | | | 13.85 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 182 Dangerous builds = 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 : 261445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261445 -3029.3717 -3029.3717 -496.74945 5964.8788 -5600.6657 -1854.4614 -3029.3717 0 261500 -3029.3735 -3029.3735 0.31501889 -24.312999 31.555439 -6.2973841 -3029.3735 0 261600 -3029.3735 -3029.3735 -3.7428782 -6.0781026 0.27616359 -5.4266955 -3029.3735 0 261700 -3029.3735 -3029.3735 3.5476284 4.7487607 3.6115694 2.282555 -3029.3735 0 261800 -3029.3735 -3029.3735 0.021900443 -0.072702456 -0.051550718 0.1899545 -3029.3735 0 261900 -3029.3735 -3029.3735 0.65270245 0.66897037 0.32084841 0.96828856 -3029.3735 0 262000 -3029.3735 -3029.3735 0.16897159 0.068248155 0.23035472 0.2083119 -3029.3735 0 262100 -3029.3735 -3029.3735 0.25067816 0.19974399 0.10688198 0.44540853 -3029.3735 0 262200 -3029.3735 -3029.3735 -0.014703407 -0.028709556 0.043701005 -0.05910167 -3029.3735 0 262279 -3029.3735 -3029.3735 0.00018007701 0.0009823403 9.2713861e-05 -0.00053482315 -3029.3735 0 Loop time of 2.83829 on 1 procs for 834 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 = -3029.37169973 -3029.37351813 -3029.37351813 Force two-norm initial, final = 7.97419 1.10886e-06 Force max component initial, final = 5.65531 9.31164e-07 Final line search alpha, max atom move = 1 9.31164e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2173 | 2.2173 | 2.2173 | 0.0 | 78.12 Neigh | 0.23306 | 0.23306 | 0.23306 | 0.0 | 8.21 Comm | 0.085851 | 0.085851 | 0.085851 | 0.0 | 3.02 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.3009 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 262279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262279 -3028.6625 -3028.6625 3743.0105 5777.3798 -4647.2649 10098.917 -3028.6625 0 262300 -3028.6832 -3028.6832 151.89757 320.94294 55.170148 79.579604 -3028.6832 0 262400 -3028.6857 -3028.6857 -36.195834 -6.0492953 -109.73725 7.1990426 -3028.6857 0 262500 -3028.6857 -3028.6857 -9.0021743 14.21259 -33.430717 -7.7883959 -3028.6857 0 262600 -3028.6857 -3028.6857 -3.0911667 -0.17157314 -1.1175965 -7.9843306 -3028.6857 0 262700 -3028.6857 -3028.6857 0.15256891 -0.14014057 0.16873166 0.42911563 -3028.6857 0 262709 -3028.6857 -3028.6857 2.4684609 2.7655925 3.497574 1.1422162 -3028.6857 0 Loop time of 1.71145 on 1 procs for 430 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 = -3028.66249061 -3028.6857446 -3028.6857446 Force two-norm initial, final = 12.2671 0.00439499 Force max component initial, final = 9.5746 0.00331695 Final line search alpha, max atom move = 1 0.00331695 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 67.36 Neigh | 0.35211 | 0.35211 | 0.35211 | 0.0 | 20.57 Comm | 0.054543 | 0.054543 | 0.054543 | 0.0 | 3.19 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.03 Other | | 0.1513 | | | 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: 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 = 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 : 262709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262709 -3027.133 -3027.133 8077.7252 4939.5796 -3311.4669 22605.063 -3027.133 0 262800 -3027.2391 -3027.2391 1093.0635 2717.0142 164.59614 397.58021 -3027.2391 0 262900 -3027.2405 -3027.2405 -7.4312309 -111.49169 43.996793 45.201204 -3027.2405 0 263000 -3027.2405 -3027.2405 -5.6134792 -7.1420078 -3.9033887 -5.795041 -3027.2405 0 263100 -3027.2405 -3027.2405 0.1512555 0.14063716 0.042726556 0.27040278 -3027.2405 0 263200 -3027.2405 -3027.2405 0.097128789 0.12826138 0.081077114 0.082047872 -3027.2405 0 263300 -3027.2405 -3027.2405 0.074001285 0.10051824 0.092282804 0.029202815 -3027.2405 0 263400 -3027.2405 -3027.2405 0.09299236 -0.0061187434 0.15299446 0.13210136 -3027.2405 0 263500 -3027.2405 -3027.2405 0.012263233 0.018315456 -0.0034175876 0.02189183 -3027.2405 0 263525 -3027.2405 -3027.2405 -0.00068582192 -0.0018638822 0.0030498624 -0.003243446 -3027.2405 0 Loop time of 2.78988 on 1 procs for 816 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 = -3027.13303096 -3027.24051505 -3027.24051505 Force two-norm initial, final = 23.1925 4.94925e-06 Force max component initial, final = 21.4346 3.07527e-06 Final line search alpha, max atom move = 1 3.07527e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8971 | 1.8971 | 1.8971 | 0.0 | 68.00 Neigh | 0.52018 | 0.52018 | 0.52018 | 0.0 | 18.65 Comm | 0.092988 | 0.092988 | 0.092988 | 0.0 | 3.33 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.010404 | 0.010404 | 0.010404 | 0.0 | 0.37 Other | | 0.269 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 263525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263525 -3025.0547 -3025.0547 11489.168 3698.9512 -1927.2545 32695.806 -3025.0547 0 263600 -3025.2617 -3025.2617 1241.4891 590.35619 946.32194 2187.7891 -3025.2617 0 263700 -3025.2664 -3025.2664 29.134431 109.66953 -66.265705 43.999473 -3025.2664 0 263800 -3025.2664 -3025.2664 99.97753 123.29705 76.335845 100.29969 -3025.2664 0 263900 -3025.2665 -3025.2665 -28.408185 -74.959282 -32.390017 22.124743 -3025.2665 0 264000 -3025.2665 -3025.2665 12.361775 19.014285 -24.586554 42.657592 -3025.2665 0 264100 -3025.2665 -3025.2665 0.11384607 -0.24925015 0.15079373 0.43999463 -3025.2665 0 264200 -3025.2665 -3025.2665 0.011677689 -0.015389796 0.0042460755 0.046176788 -3025.2665 0 264300 -3025.2665 -3025.2665 -0.00027559018 -0.00029698042 -0.00016373568 -0.00036605444 -3025.2665 0 264400 -3025.2665 -3025.2665 -9.0377137e-07 -9.4956768e-07 -9.0283627e-07 -8.5891015e-07 -3025.2665 0 264489 -3025.2665 -3025.2665 -6.2753504e-08 -1.0229295e-07 4.7902244e-08 -1.3386981e-07 -3025.2665 0 Loop time of 2.26945 on 1 procs for 964 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 = -3025.05467213 -3025.26648385 -3025.26648385 Force two-norm initial, final = 32.7509 2.36958e-10 Force max component initial, final = 31.0128 1.26967e-10 Final line search alpha, max atom move = 1 1.26967e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 67.07 Neigh | 0.44364 | 0.44364 | 0.44364 | 0.0 | 19.55 Comm | 0.095334 | 0.095334 | 0.095334 | 0.0 | 4.20 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.05 Other | | 0.2069 | | | 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: 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 = 300 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264489 -3022.7663 -3022.7663 13065.049 1922.726 -992.61323 38265.035 -3022.7663 0 264500 -3022.9921 -3022.9921 -1442.0407 -1450.9845 -761.57358 -2113.5639 -3022.9921 0 264600 -3023.0441 -3023.0441 1261.3806 949.21974 891.1882 1943.7338 -3023.0441 0 264700 -3023.0447 -3023.0447 -85.70518 -0.97800628 -183.20907 -72.928467 -3023.0447 0 264800 -3023.0448 -3023.0448 -16.998029 -31.453545 -21.324262 1.7837206 -3023.0448 0 264900 -3023.0448 -3023.0448 -39.835508 -60.079706 -25.479194 -33.947624 -3023.0448 0 265000 -3023.0448 -3023.0448 0.41200199 -0.895426 3.2858091 -1.1543771 -3023.0448 0 265100 -3023.0448 -3023.0448 -0.00025872056 -0.0008023668 -0.0016470313 0.0016732364 -3023.0448 0 265200 -3023.0448 -3023.0448 2.0318366e-07 1.8841199e-08 5.183942e-07 7.2315568e-08 -3023.0448 0 265300 -3023.0448 -3023.0448 9.9352164e-07 1.7620864e-06 1.5709837e-07 1.0613801e-06 -3023.0448 0 265314 -3023.0448 -3023.0448 4.2004352e-07 9.4688942e-07 1.8171309e-07 1.3152805e-07 -3023.0448 0 Loop time of 2.20667 on 1 procs for 825 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.76626382 -3023.04478703 -3023.04478703 Force two-norm initial, final = 38.0866 9.79888e-10 Force max component initial, final = 36.3121 8.99147e-10 Final line search alpha, max atom move = 1 8.99147e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5317 | 1.5317 | 1.5317 | 0.0 | 69.41 Neigh | 0.41134 | 0.41134 | 0.41134 | 0.0 | 18.64 Comm | 0.065952 | 0.065952 | 0.065952 | 0.0 | 2.99 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.04 Other | | 0.1965 | | | 8.91 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: 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 = 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 : 265314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265314 -3020.5143 -3020.5143 13343.443 416.03186 -288.59099 39902.888 -3020.5143 0 265400 -3020.8048 -3020.8048 866.99785 1657.6136 2286.6554 -1343.2754 -3020.8048 0 265500 -3020.8081 -3020.8081 59.858756 266.63244 -9.6657578 -77.390418 -3020.8081 0 265600 -3020.8082 -3020.8082 18.541641 9.4347317 16.407473 29.782718 -3020.8082 0 265700 -3020.8082 -3020.8082 3.8262532 2.4590624 3.0610676 5.9586297 -3020.8082 0 265800 -3020.8082 -3020.8082 0.57194961 0.59506026 0.60738292 0.51340565 -3020.8082 0 265900 -3020.8082 -3020.8082 0.33930769 0.26319301 0.21534798 0.53938207 -3020.8082 0 266000 -3020.8082 -3020.8082 -0.02457437 0.081458078 -0.0092832038 -0.14589798 -3020.8082 0 266100 -3020.8082 -3020.8082 -0.0011002341 -0.0012705976 -0.0016369015 -0.00039320328 -3020.8082 0 266200 -3020.8082 -3020.8082 -2.0023658e-07 4.402488e-07 -1.443597e-06 4.0263841e-07 -3020.8082 0 266300 -3020.8082 -3020.8082 3.4940922e-07 5.2445548e-08 6.3005859e-07 3.6572353e-07 -3020.8082 0 266307 -3020.8082 -3020.8082 -3.6736764e-07 -9.5817263e-07 3.3568647e-07 -4.7961676e-07 -3020.8082 0 Loop time of 2.79341 on 1 procs for 993 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 = -3020.514318 -3020.80818926 -3020.80818926 Force two-norm initial, final = 39.629 1.11458e-09 Force max component initial, final = 37.8866 9.10381e-10 Final line search alpha, max atom move = 1 9.10381e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9122 | 1.9122 | 1.9122 | 0.0 | 68.46 Neigh | 0.49926 | 0.49926 | 0.49926 | 0.0 | 17.87 Comm | 0.08253 | 0.08253 | 0.08253 | 0.0 | 2.95 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.04 Other | | 0.298 | | | 10.67 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: 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 = 265 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266307 -3018.4339 -3018.4339 12749.645 -573.85989 217.63869 38605.157 -3018.4339 0 266400 -3018.7036 -3018.7036 -1583.4002 -1706.5969 -1309.5682 -1734.0354 -3018.7036 0 266500 -3018.7045 -3018.7045 -161.86894 -274.89744 -184.58422 -26.125144 -3018.7045 0 266600 -3018.7046 -3018.7046 -7.5236745 34.0175 -26.888919 -29.699605 -3018.7046 0 266700 -3018.7046 -3018.7046 -2.2963783 6.0791388 -20.822043 7.8537689 -3018.7046 0 266800 -3018.7046 -3018.7046 -0.38234529 -0.36459003 -0.16168264 -0.62076318 -3018.7046 0 266900 -3018.7046 -3018.7046 -0.16424135 -0.064738907 -0.39874235 -0.029242786 -3018.7046 0 267000 -3018.7046 -3018.7046 -0.19185353 -0.3780999 -0.10732335 -0.090137339 -3018.7046 0 267100 -3018.7046 -3018.7046 0.0011817813 0.00092066172 0.0040342897 -0.0014096074 -3018.7046 0 267200 -3018.7046 -3018.7046 1.4184291e-05 -0.00038717105 0.00094294451 -0.00051322059 -3018.7046 0 267300 -3018.7046 -3018.7046 -4.0528668e-05 7.1386281e-05 -5.0401962e-06 -0.00018793209 -3018.7046 0 267334 -3018.7046 -3018.7046 7.234604e-06 7.5388029e-06 5.4317225e-06 8.7332865e-06 -3018.7046 0 Loop time of 3.10834 on 1 procs for 1027 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 = -3018.43390592 -3018.7046204 -3018.7046204 Force two-norm initial, final = 38.3096 1.26744e-08 Force max component initial, final = 36.6752 8.29632e-09 Final line search alpha, max atom move = 1 8.29632e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2898 | 2.2898 | 2.2898 | 0.0 | 73.67 Neigh | 0.37976 | 0.37976 | 0.37976 | 0.0 | 12.22 Comm | 0.15818 | 0.15818 | 0.15818 | 0.0 | 5.09 Output | 0.012484 | 0.012484 | 0.012484 | 0.0 | 0.40 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.04 Other | | 0.267 | | | 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: 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 = 259 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267334 -3016.5859 -3016.5859 11523.531 -1268.2504 414.98067 35423.862 -3016.5859 0 267400 -3016.8082 -3016.8082 541.92395 -732.86822 1905.3148 453.32532 -3016.8082 0 267500 -3016.8129 -3016.8129 143.13815 122.26487 45.620974 261.52861 -3016.8129 0 267600 -3016.813 -3016.813 -50.485816 -98.441778 -68.869153 15.853483 -3016.813 0 267700 -3016.813 -3016.813 -2.2194585 -2.9028372 -3.1287035 -0.62683473 -3016.813 0 267800 -3016.813 -3016.813 4.81355 2.4027375 7.9442327 4.0936799 -3016.813 0 267870 -3016.813 -3016.813 -0.85777635 -0.84636355 -0.49490305 -1.2320624 -3016.813 0 Loop time of 1.09497 on 1 procs for 536 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 = -3016.58588332 -3016.8129699 -3016.8129699 Force two-norm initial, final = 35.1472 0.00182735 Force max component initial, final = 33.672 0.0011711 Final line search alpha, max atom move = 1 0.0011711 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70195 | 0.70195 | 0.70195 | 0.0 | 64.11 Neigh | 0.26069 | 0.26069 | 0.26069 | 0.0 | 23.81 Comm | 0.046825 | 0.046825 | 0.046825 | 0.0 | 4.28 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.0848 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 241 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267870 -3014.992 -3014.992 10167.12 -1415.643 502.57153 31414.433 -3014.992 0 267900 -3015.1547 -3015.1547 -1368.7746 -884.47169 120.49476 -3342.3468 -3015.1547 0 268000 -3015.1689 -3015.1689 307.94652 273.39267 404.96343 245.48346 -3015.1689 0 268100 -3015.1695 -3015.1695 -22.052649 8.5812279 -54.505293 -20.233882 -3015.1695 0 268200 -3015.1695 -3015.1695 -0.78965984 -2.1548449 0.83056931 -1.0447039 -3015.1695 0 268300 -3015.1695 -3015.1695 0.043373488 0.64917197 -0.47805993 -0.04099158 -3015.1695 0 268400 -3015.1695 -3015.1695 0.11599206 0.10735263 0.18934142 0.051282128 -3015.1695 0 268500 -3015.1695 -3015.1695 0.051019394 0.081163735 0.024753371 0.047141077 -3015.1695 0 268600 -3015.1695 -3015.1695 0.001354445 0.0076979371 -0.0098809249 0.0062463228 -3015.1695 0 268700 -3015.1695 -3015.1695 0.00045686586 -0.00017325619 0.0090433594 -0.0074995056 -3015.1695 0 268800 -3015.1695 -3015.1695 9.0471103e-06 -0.00014501401 -0.00012076377 0.00029291912 -3015.1695 0 268806 -3015.1695 -3015.1695 7.3045359e-06 -3.6115928e-05 0.00020014564 -0.0001421161 -3015.1695 0 Loop time of 2.35671 on 1 procs for 936 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 = -3014.99196206 -3015.1695057 -3015.1695057 Force two-norm initial, final = 31.1546 3.03438e-07 Force max component initial, final = 29.8768 1.90432e-07 Final line search alpha, max atom move = 1 1.90432e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7656 | 1.7656 | 1.7656 | 0.0 | 74.92 Neigh | 0.30149 | 0.30149 | 0.30149 | 0.0 | 12.79 Comm | 0.076594 | 0.076594 | 0.076594 | 0.0 | 3.25 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.04 Other | | 0.2118 | | | 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: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 201 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268806 -3013.651 -3013.651 8478.7429 -1822.99 513.84083 26745.378 -3013.651 0 268900 -3013.7806 -3013.7806 -195.86764 2.607065 -496.36147 -93.848516 -3013.7806 0 269000 -3013.781 -3013.781 -2.1137646 11.989324 14.004359 -32.334977 -3013.781 0 269100 -3013.781 -3013.781 -26.314893 13.849323 -22.270222 -70.523781 -3013.781 0 269200 -3013.781 -3013.781 8.2400948 20.974103 -25.250511 28.996692 -3013.781 0 269300 -3013.781 -3013.781 -0.12169115 -0.082342251 -0.19434314 -0.088388075 -3013.781 0 269400 -3013.781 -3013.781 0.043980484 0.069263652 0.026825557 0.035852243 -3013.781 0 269500 -3013.781 -3013.781 -0.00075790438 0.00051530555 3.6448771e-05 -0.0028254675 -3013.781 0 269600 -3013.781 -3013.781 3.4658626e-08 5.463452e-08 6.2420109e-08 -1.3078752e-08 -3013.781 0 269648 -3013.781 -3013.781 -8.1289777e-08 -5.3582743e-08 -1.2816911e-07 -6.2117481e-08 -3013.781 0 Loop time of 1.93624 on 1 procs for 842 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 = -3013.65101366 -3013.78100811 -3013.78100811 Force two-norm initial, final = 26.5505 1.62515e-10 Force max component initial, final = 25.4487 1.22001e-10 Final line search alpha, max atom move = 1 1.22001e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4707 | 1.4707 | 1.4707 | 0.0 | 75.96 Neigh | 0.23636 | 0.23636 | 0.23636 | 0.0 | 12.21 Comm | 0.061778 | 0.061778 | 0.061778 | 0.0 | 3.19 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.05 Other | | 0.1662 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 220 Dangerous builds = 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 : 269648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269648 -3012.5528 -3012.5528 6936.2858 -1653.8783 417.84327 22044.893 -3012.5528 0 269700 -3012.6389 -3012.6389 1723.3071 2269.2759 2462.2037 438.44184 -3012.6389 0 269800 -3012.6421 -3012.6421 65.805459 39.847843 128.57972 28.988815 -3012.6421 0 269900 -3012.6422 -3012.6422 -3.0268367 -14.139525 23.323186 -18.264172 -3012.6422 0 270000 -3012.6422 -3012.6422 0.73202803 0.43162467 -8.7380354 10.502495 -3012.6422 0 270100 -3012.6422 -3012.6422 -0.85570528 -1.2244203 -0.60564929 -0.73704621 -3012.6422 0 270200 -3012.6422 -3012.6422 -0.61180866 -0.46715871 -0.10262202 -1.2656453 -3012.6422 0 270300 -3012.6422 -3012.6422 -0.61493391 -1.2638366 -0.15048027 -0.43048483 -3012.6422 0 270400 -3012.6422 -3012.6422 -0.40776985 -1.6480172 1.8466701 -1.4219625 -3012.6422 0 270500 -3012.6422 -3012.6422 -0.38723166 -0.3599859 -0.26302129 -0.53868779 -3012.6422 0 270600 -3012.6422 -3012.6422 0.029302893 0.18343079 -0.038821318 -0.056700791 -3012.6422 0 270700 -3012.6422 -3012.6422 0.027112397 0.049843923 -0.016127092 0.047620361 -3012.6422 0 270800 -3012.6422 -3012.6422 -0.0019849246 -0.0017602379 -0.0020166476 -0.0021778882 -3012.6422 0 270900 -3012.6422 -3012.6422 -5.7072287e-08 8.4344866e-06 -6.5774987e-06 -2.0282048e-06 -3012.6422 0 271000 -3012.6422 -3012.6422 1.6307049e-07 -3.6437072e-08 2.0549108e-07 3.2015745e-07 -3012.6422 0 271079 -3012.6422 -3012.6422 2.5458662e-08 1.9082225e-08 1.9746459e-08 3.7547303e-08 -3012.6422 0 Loop time of 3.25373 on 1 procs for 1431 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 = -3012.5527986 -3012.64221146 -3012.64221146 Force two-norm initial, final = 21.888 6.39202e-11 Force max component initial, final = 20.9849 3.5742e-11 Final line search alpha, max atom move = 1 3.5742e-11 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4284 | 2.4284 | 2.4284 | 0.0 | 74.64 Neigh | 0.45695 | 0.45695 | 0.45695 | 0.0 | 14.04 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 3.12 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.05 Other | | 0.2649 | | | 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: 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 = 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 : 271079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271079 -3011.6872 -3011.6872 5318.6357 -1595.1441 267.68155 17283.37 -3011.6872 0 271100 -3011.737 -3011.737 204.04831 214.94352 195.21715 201.98428 -3011.737 0 271200 -3011.7431 -3011.7431 39.528918 -58.057442 132.35562 44.288571 -3011.7431 0 271300 -3011.7434 -3011.7434 -79.473091 -172.49635 -45.450052 -20.472874 -3011.7434 0 271400 -3011.7434 -3011.7434 1.2819598 1.9996279 0.87171034 0.97454113 -3011.7434 0 271500 -3011.7434 -3011.7434 -0.28314403 -0.58152436 -0.409208 0.14130027 -3011.7434 0 271600 -3011.7434 -3011.7434 0.13691022 0.0033503414 -0.55532948 0.96270979 -3011.7434 0 271700 -3011.7434 -3011.7434 0.018631635 0.14531653 -0.084096518 -0.0053251051 -3011.7434 0 271800 -3011.7434 -3011.7434 0.0084868243 0.0037048667 0.0060662111 0.015689395 -3011.7434 0 271900 -3011.7434 -3011.7434 7.0578817e-06 4.487317e-05 -3.1568145e-05 7.8686198e-06 -3011.7434 0 272000 -3011.7434 -3011.7434 3.7196806e-07 5.2378972e-07 1.8501951e-07 4.0709496e-07 -3011.7434 0 272010 -3011.7434 -3011.7434 -9.8133304e-08 -6.6171624e-07 5.2145433e-07 -1.5413801e-07 -3011.7434 0 Loop time of 2.37833 on 1 procs for 931 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 = -3011.68715895 -3011.7433779 -3011.7433779 Force two-norm initial, final = 17.1865 8.30588e-10 Force max component initial, final = 16.4582 6.3032e-10 Final line search alpha, max atom move = 1 6.3032e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.709 | 1.709 | 1.709 | 0.0 | 71.86 Neigh | 0.264 | 0.264 | 0.264 | 0.0 | 11.10 Comm | 0.10289 | 0.10289 | 0.10289 | 0.0 | 4.33 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.05 Other | | 0.301 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 272010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272010 -3011.0446 -3011.0446 3997.8269 -1180.7323 256.16433 12918.049 -3011.0446 0 272100 -3011.0755 -3011.0755 -103.47872 -1131.3307 -376.76332 1197.6579 -3011.0755 0 272200 -3011.0762 -3011.0762 16.131913 27.793696 5.8129461 14.789098 -3011.0762 0 272300 -3011.0762 -3011.0762 1.3247765 2.1888397 1.6196084 0.1658813 -3011.0762 0 272400 -3011.0762 -3011.0762 -0.55130942 -1.6990248 0.82146816 -0.77637163 -3011.0762 0 272500 -3011.0762 -3011.0762 0.31073325 0.2781293 0.067225747 0.58684471 -3011.0762 0 272599 -3011.0762 -3011.0762 -0.00031443141 -0.00052773819 -0.0049615148 0.0045459587 -3011.0762 0 Loop time of 2.10184 on 1 procs for 589 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 = -3011.04455428 -3011.07616791 -3011.07616791 Force two-norm initial, final = 12.8378 6.84589e-06 Force max component initial, final = 12.3048 4.72689e-06 Final line search alpha, max atom move = 1 4.72689e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 63.26 Neigh | 0.4403 | 0.4403 | 0.4403 | 0.0 | 20.95 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 5.56 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.04 Other | | 0.2141 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272599 -3010.6159 -3010.6159 2666.7585 -846.74369 235.56576 8611.4535 -3010.6159 0 272600 -3010.6167 -3010.6167 -1822.3163 -2170.6838 -1874.9538 -1421.3113 -3010.6167 0 272700 -3010.6299 -3010.6299 -195.37183 -141.00604 -148.71499 -296.39446 -3010.6299 0 272800 -3010.6301 -3010.6301 -2.204895 -4.9614095 -1.6684225 0.01514699 -3010.6301 0 272900 -3010.6301 -3010.6301 -6.9079245 10.824196 -15.865681 -15.682288 -3010.6301 0 273000 -3010.6301 -3010.6301 -2.4384388 -2.1886935 -7.5016157 2.3749928 -3010.6301 0 273100 -3010.6301 -3010.6301 -0.35741881 -0.94336372 0.055671336 -0.18456406 -3010.6301 0 273200 -3010.6301 -3010.6301 -0.073879589 0.47509521 -0.36665311 -0.33008088 -3010.6301 0 273300 -3010.6301 -3010.6301 0.066409442 -0.045970514 0.26001635 -0.014817511 -3010.6301 0 273400 -3010.6301 -3010.6301 -0.0020055175 -0.0040988729 -0.003445941 0.0015282613 -3010.6301 0 273500 -3010.6301 -3010.6301 0.0001067276 -0.00021079481 0.00094686602 -0.00041588841 -3010.6301 0 273600 -3010.6301 -3010.6301 2.8045335e-05 3.6164139e-06 2.0256006e-05 6.0263585e-05 -3010.6301 0 273619 -3010.6301 -3010.6301 2.0479086e-06 8.2327455e-06 4.8110878e-06 -6.9001074e-06 -3010.6301 0 Loop time of 2.95796 on 1 procs for 1020 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 = -3010.61587728 -3010.63010816 -3010.63010816 Force two-norm initial, final = 8.56177 1.14795e-08 Force max component initial, final = 8.20441 7.84486e-09 Final line search alpha, max atom move = 1 7.84486e-09 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1239 | 2.1239 | 2.1239 | 0.0 | 71.80 Neigh | 0.47225 | 0.47225 | 0.47225 | 0.0 | 15.97 Comm | 0.085165 | 0.085165 | 0.085165 | 0.0 | 2.88 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.04 Other | | 0.2752 | | | 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: 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 = 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 : 273619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273619 -3010.3952 -3010.3952 1340.4759 -367.0886 49.636962 4338.8794 -3010.3952 0 273700 -3010.3989 -3010.3989 -23.950639 -135.13281 -54.593889 117.87478 -3010.3989 0 273800 -3010.399 -3010.399 -14.717876 4.6436086 -3.0091261 -45.788112 -3010.399 0 273900 -3010.399 -3010.399 -2.5220583 -9.7633651 0.73430013 1.46289 -3010.399 0 274000 -3010.399 -3010.399 0.60457439 2.8933503 -1.2237651 0.14413791 -3010.399 0 274100 -3010.399 -3010.399 -0.014718284 -0.012992568 0.009114084 -0.040276368 -3010.399 0 274200 -3010.399 -3010.399 -0.0032170127 -0.014494418 -0.010654999 0.015498378 -3010.399 0 274300 -3010.399 -3010.399 -0.0017838545 -0.0011986504 0.00076089582 -0.0049138089 -3010.399 0 274400 -3010.399 -3010.399 1.0908141e-06 1.7543752e-06 6.7499313e-07 8.4307386e-07 -3010.399 0 274433 -3010.399 -3010.399 -1.0072889e-07 5.4467954e-07 -5.9710831e-07 -2.497579e-07 -3010.399 0 Loop time of 2.23231 on 1 procs for 814 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 = -3010.395176 -3010.39895257 -3010.39895257 Force two-norm initial, final = 4.31251 1.09913e-09 Force max component initial, final = 4.1344 5.69009e-10 Final line search alpha, max atom move = 1 5.69009e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5647 | 1.5647 | 1.5647 | 0.0 | 70.09 Neigh | 0.23505 | 0.23505 | 0.23505 | 0.0 | 10.53 Comm | 0.15086 | 0.15086 | 0.15086 | 0.0 | 6.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.04 Other | | 0.2806 | | | 12.57 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: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 150 Dangerous builds = 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 : 274433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274433 -3010.3817 -3010.3817 209.34394 116.7779 49.057368 462.19655 -3010.3817 0 274500 -3010.3817 -3010.3817 -15.875709 -34.262315 2.40707 -15.771882 -3010.3817 0 274600 -3010.3817 -3010.3817 0.53872707 -2.6333428 2.8261725 1.4233516 -3010.3817 0 274700 -3010.3817 -3010.3817 -0.25149389 -0.6179665 0.26890074 -0.4054159 -3010.3817 0 274800 -3010.3817 -3010.3817 0.052739211 0.08989708 0.032219258 0.036101295 -3010.3817 0 274900 -3010.3817 -3010.3817 0.0024592917 0.0012900006 0.0035703782 0.0025174963 -3010.3817 0 275000 -3010.3817 -3010.3817 -8.8850067e-08 -1.9510814e-07 -2.9403959e-07 2.2259752e-07 -3010.3817 0 275091 -3010.3817 -3010.3817 2.8605732e-08 1.8826385e-07 -1.5556456e-07 5.3117904e-08 -3010.3817 0 Loop time of 1.67517 on 1 procs for 658 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 = -3010.3816737 -3010.38170599 -3010.38170599 Force two-norm initial, final = 0.467584 2.50581e-10 Force max component initial, final = 0.440448 1.79407e-10 Final line search alpha, max atom move = 1 1.79407e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 78.84 Neigh | 0.050074 | 0.050074 | 0.050074 | 0.0 | 2.99 Comm | 0.084545 | 0.084545 | 0.084545 | 0.0 | 5.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.2188 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 275091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275091 -3010.5736 -3010.5736 -1115.7307 300.90716 -44.567074 -3603.5322 -3010.5736 0 275100 -3010.5754 -3010.5754 770.56012 318.22403 1276.0159 717.44039 -3010.5754 0 275200 -3010.5762 -3010.5762 17.500532 10.760921 17.457866 24.28281 -3010.5762 0 275300 -3010.5762 -3010.5762 -2.4675994 2.7787 -2.5722101 -7.6092882 -3010.5762 0 275400 -3010.5762 -3010.5762 -0.26094817 -0.53757856 -2.2057264 1.9604604 -3010.5762 0 275500 -3010.5762 -3010.5762 -0.33416372 -0.54087055 -0.3335553 -0.12806531 -3010.5762 0 275600 -3010.5762 -3010.5762 -0.0064170349 -0.0053094812 0.0032707449 -0.017212368 -3010.5762 0 275700 -3010.5762 -3010.5762 0.001134114 0.0014222891 0.0037966438 -0.001816591 -3010.5762 0 275800 -3010.5762 -3010.5762 -8.6450171e-07 -6.2359523e-05 -7.1151543e-05 0.00013091756 -3010.5762 0 275883 -3010.5762 -3010.5762 -2.3856762e-08 3.5736647e-08 2.029962e-07 -3.1030314e-07 -3010.5762 0 Loop time of 2.29155 on 1 procs for 792 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 = -3010.57356426 -3010.57618565 -3010.57618565 Force two-norm initial, final = 3.57638 4.42183e-10 Force max component initial, final = 3.43401 2.95705e-10 Final line search alpha, max atom move = 1 2.95705e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7281 | 1.7281 | 1.7281 | 0.0 | 75.41 Neigh | 0.27847 | 0.27847 | 0.27847 | 0.0 | 12.15 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 4.70 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.04 Other | | 0.1759 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 132 Dangerous builds = 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 : 275883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275883 -3010.9727 -3010.9727 -2313.6003 727.0803 -206.90512 -7460.9759 -3010.9727 0 275900 -3010.9824 -3010.9824 -729.51692 -948.5012 52.365531 -1292.4151 -3010.9824 0 276000 -3010.9841 -3010.9841 -80.840868 -100.77182 -63.466059 -78.284726 -3010.9841 0 276100 -3010.9841 -3010.9841 8.2199937 22.887703 -20.460334 22.232612 -3010.9841 0 276200 -3010.9841 -3010.9841 -0.62716649 -1.1192353 -1.1860458 0.42378167 -3010.9841 0 276300 -3010.9841 -3010.9841 -0.24854109 -0.6189718 0.061609885 -0.18826134 -3010.9841 0 276400 -3010.9841 -3010.9841 -0.011069654 -0.21868926 -0.16193459 0.34741488 -3010.9841 0 276500 -3010.9841 -3010.9841 -0.0031561666 -0.18488158 -0.10287152 0.2782846 -3010.9841 0 276529 -3010.9841 -3010.9841 0.01677262 0.016762884 -0.0083250961 0.041880071 -3010.9841 0 Loop time of 1.75413 on 1 procs for 646 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 = -3010.97266748 -3010.98414198 -3010.98414198 Force two-norm initial, final = 7.41641 5.31476e-05 Force max component initial, final = 7.10952 3.99072e-05 Final line search alpha, max atom move = 1 3.99072e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 67.98 Neigh | 0.32713 | 0.32713 | 0.32713 | 0.0 | 18.65 Comm | 0.057579 | 0.057579 | 0.057579 | 0.0 | 3.28 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.05 Other | | 0.1759 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 276529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276529 -3011.5856 -3011.5856 -3475.4515 970.6025 -182.71478 -11214.242 -3011.5856 0 276600 -3011.6117 -3011.6117 -265.37426 -268.12436 -562.38121 34.38278 -3011.6117 0 276700 -3011.6121 -3011.6121 31.957965 47.601824 0.16537374 48.106698 -3011.6121 0 276800 -3011.6121 -3011.6121 -13.667373 -6.8756719 -21.082501 -13.043948 -3011.6121 0 276900 -3011.6121 -3011.6121 0.83818726 0.89148039 1.0925092 0.53057215 -3011.6121 0 277000 -3011.6121 -3011.6121 0.47859002 0.22541097 0.24269493 0.96766417 -3011.6121 0 277100 -3011.6121 -3011.6121 -0.10895514 -0.12149203 -0.073771466 -0.13160193 -3011.6121 0 277200 -3011.6121 -3011.6121 -0.0092015406 0.0030273218 -0.028644442 -0.001987501 -3011.6121 0 277300 -3011.6121 -3011.6121 -0.00016364669 -0.00019943383 -0.00011773061 -0.00017377564 -3011.6121 0 277358 -3011.6121 -3011.6121 -1.4091276e-05 -0.00016044044 -0.00022131533 0.00033948194 -3011.6121 0 Loop time of 2.8259 on 1 procs for 829 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 = -3011.58558402 -3011.61211244 -3011.61211244 Force two-norm initial, final = 11.1376 4.28134e-07 Force max component initial, final = 10.6845 3.23446e-07 Final line search alpha, max atom move = 1 3.23446e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9842 | 1.9842 | 1.9842 | 0.0 | 70.21 Neigh | 0.51395 | 0.51395 | 0.51395 | 0.0 | 18.19 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 4.36 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.04 Other | | 0.2034 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 224 Dangerous builds = 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 : 277358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277358 -3012.4199 -3012.4199 -4682.4897 1207.0956 -295.67897 -14958.886 -3012.4199 0 277400 -3012.4648 -3012.4648 50.841214 638.50655 708.62222 -1194.6051 -3012.4648 0 277500 -3012.4679 -3012.4679 -45.399294 -57.739562 -38.317802 -40.140518 -3012.4679 0 277600 -3012.468 -3012.468 -6.652961 -5.5911047 -0.72420329 -13.643575 -3012.468 0 277700 -3012.468 -3012.468 -1.4430675 -2.6688927 9.929936 -11.590246 -3012.468 0 277800 -3012.468 -3012.468 -8.2132702 -8.4184704 -14.741732 -1.4796082 -3012.468 0 277900 -3012.468 -3012.468 0.11036815 0.09625195 0.16546219 0.069390314 -3012.468 0 278000 -3012.468 -3012.468 -0.0072191451 -0.001887383 -0.0034863686 -0.016283684 -3012.468 0 278100 -3012.468 -3012.468 9.4993959e-07 7.962865e-07 3.8472009e-07 1.6688122e-06 -3012.468 0 278200 -3012.468 -3012.468 -3.8017683e-08 -7.9345347e-07 2.4170758e-07 4.3769284e-07 -3012.468 0 278206 -3012.468 -3012.468 2.8431452e-07 4.8015532e-07 2.9825017e-07 7.4538062e-08 -3012.468 0 Loop time of 1.69164 on 1 procs for 848 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 = -3012.41993078 -3012.46799467 -3012.46799467 Force two-norm initial, final = 14.8507 5.7845e-10 Force max component initial, final = 14.2494 4.57245e-10 Final line search alpha, max atom move = 1 4.57245e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2274 | 1.2274 | 1.2274 | 0.0 | 72.56 Neigh | 0.24111 | 0.24111 | 0.24111 | 0.0 | 14.25 Comm | 0.082678 | 0.082678 | 0.082678 | 0.0 | 4.89 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.1392 | | | 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: 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 = 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 : 278206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278206 -3013.4862 -3013.4862 -5784.8664 1416.8241 -290.22964 -18481.194 -3013.4862 0 278300 -3013.5612 -3013.5612 92.622167 448.48479 -594.86866 424.25037 -3013.5612 0 278400 -3013.562 -3013.562 4.0474259 -24.003764 -0.58031256 36.726354 -3013.562 0 278500 -3013.5621 -3013.5621 -11.786239 -2.6273571 -3.130448 -29.600913 -3013.5621 0 278600 -3013.5621 -3013.5621 -0.02832242 0.078565002 -0.19634617 0.032813908 -3013.5621 0 278700 -3013.5621 -3013.5621 0.042130717 0.037999966 -0.086017778 0.17440996 -3013.5621 0 278800 -3013.5621 -3013.5621 -0.00061233086 0.00020543129 -0.040602351 0.038559927 -3013.5621 0 278900 -3013.5621 -3013.5621 0.0076516918 0.012205637 -0.012649333 0.023398771 -3013.5621 0 279000 -3013.5621 -3013.5621 -2.6886868e-06 1.0868912e-05 1.3581545e-06 -2.0293127e-05 -3013.5621 0 279100 -3013.5621 -3013.5621 -1.9242058e-09 3.4256026e-07 1.2119545e-07 -4.6952833e-07 -3013.5621 0 279189 -3013.5621 -3013.5621 -3.5256408e-08 -2.0349638e-08 -5.2786682e-08 -3.2632906e-08 -3013.5621 0 Loop time of 2.37626 on 1 procs for 983 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 = -3013.48620466 -3013.56205939 -3013.56205939 Force two-norm initial, final = 18.3524 8.00516e-11 Force max component initial, final = 17.5998 5.02537e-11 Final line search alpha, max atom move = 1 5.02537e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7093 | 1.7093 | 1.7093 | 0.0 | 71.93 Neigh | 0.30371 | 0.30371 | 0.30371 | 0.0 | 12.78 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 4.69 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.05 Other | | 0.2504 | | | 10.54 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: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 228 Dangerous builds = 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 : 279189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279189 -3014.7953 -3014.7953 -6906.105 1481.7924 -228.51422 -21971.593 -3014.7953 0 279200 -3014.8817 -3014.8817 -461.09497 -5166.7621 -1121.9143 4905.3915 -3014.8817 0 279300 -3014.9039 -3014.9039 -138.66445 -158.43484 -128.16869 -129.38982 -3014.9039 0 279400 -3014.9044 -3014.9044 10.039944 0.6979154 15.028034 14.393883 -3014.9044 0 279500 -3014.9045 -3014.9045 -10.116376 -11.945655 -1.357392 -17.04608 -3014.9045 0 279600 -3014.9045 -3014.9045 -0.19219577 0.29650402 -0.44223054 -0.4308608 -3014.9045 0 279700 -3014.9045 -3014.9045 0.048541499 0.16377468 -0.053018504 0.034868325 -3014.9045 0 279800 -3014.9045 -3014.9045 -0.28876532 0.081015237 -0.16357862 -0.78373256 -3014.9045 0 279900 -3014.9045 -3014.9045 -0.0063981818 0.0018858043 -0.0053090783 -0.015771271 -3014.9045 0 280000 -3014.9045 -3014.9045 -2.7641021e-05 -3.9152291e-05 -9.7307877e-06 -3.4039985e-05 -3014.9045 0 280100 -3014.9045 -3014.9045 -7.9613807e-07 -3.000074e-06 1.8209437e-06 -1.2092839e-06 -3014.9045 0 280200 -3014.9045 -3014.9045 -1.9271743e-07 -2.8422586e-07 -1.3471272e-08 -2.8045515e-07 -3014.9045 0 280210 -3014.9045 -3014.9045 6.9810384e-09 -3.9942733e-08 8.7771351e-08 -2.6885503e-08 -3014.9045 0 Loop time of 2.60863 on 1 procs for 1021 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 = -3014.79526265 -3014.90445941 -3014.90445941 Force two-norm initial, final = 21.8105 1.14611e-10 Force max component initial, final = 20.9165 8.35262e-11 Final line search alpha, max atom move = 1 8.35262e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8608 | 1.8608 | 1.8608 | 0.0 | 71.33 Neigh | 0.38765 | 0.38765 | 0.38765 | 0.0 | 14.86 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 4.04 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.05 Other | | 0.2533 | | | 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: 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 = 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 : 280210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280210 -3016.3516 -3016.3516 -8170.2231 1325.2974 -409.7054 -25426.261 -3016.3516 0 280300 -3016.4985 -3016.4985 71.21176 -64.070017 233.37721 44.328086 -3016.4985 0 280400 -3016.5002 -3016.5002 30.249761 19.710699 31.686823 39.351763 -3016.5002 0 280500 -3016.5002 -3016.5002 1.1374724 -18.024368 27.678803 -6.2420179 -3016.5002 0 280600 -3016.5002 -3016.5002 2.3898849 16.833778 13.738187 -23.40231 -3016.5002 0 280700 -3016.5002 -3016.5002 -6.5752852 -4.6016883 -9.4272934 -5.6968738 -3016.5002 0 280800 -3016.5002 -3016.5002 0.017991947 -0.029478549 0.014277505 0.069176886 -3016.5002 0 280900 -3016.5002 -3016.5002 -0.0017816465 -0.015651997 -0.0024649775 0.012772035 -3016.5002 0 281000 -3016.5002 -3016.5002 -1.1219039e-05 -2.1164825e-05 -7.1084175e-06 -5.3838749e-06 -3016.5002 0 281100 -3016.5002 -3016.5002 -2.2745931e-07 -3.6401929e-07 -9.3668571e-08 -2.2469006e-07 -3016.5002 0 281106 -3016.5002 -3016.5002 1.2648262e-07 5.1414605e-08 1.7160073e-07 1.5643252e-07 -3016.5002 0 Loop time of 2.60882 on 1 procs for 896 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 = -3016.35162872 -3016.50021566 -3016.50021566 Force two-norm initial, final = 25.2188 2.50338e-10 Force max component initial, final = 24.1955 1.63226e-10 Final line search alpha, max atom move = 1 1.63226e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7234 | 1.7234 | 1.7234 | 0.0 | 66.06 Neigh | 0.48833 | 0.48833 | 0.48833 | 0.0 | 18.72 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 3.84 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.04 Other | | 0.2956 | | | 11.33 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: 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 = 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 : 281106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281106 -3018.1547 -3018.1547 -9332.9141 1005.6271 -364.99859 -28639.371 -3018.1547 0 281200 -3018.3439 -3018.3439 635.19086 -1632.4208 3197.0004 340.99295 -3018.3439 0 281300 -3018.3452 -3018.3452 -1.0414461 -23.096343 26.55924 -6.5872359 -3018.3452 0 281400 -3018.3453 -3018.3453 13.548342 -6.6009256 30.801027 16.444925 -3018.3453 0 281500 -3018.3453 -3018.3453 -0.90235191 -1.06239 -0.58837662 -1.0562891 -3018.3453 0 281600 -3018.3453 -3018.3453 -0.099579258 0.025476521 -0.18323204 -0.14098225 -3018.3453 0 281700 -3018.3453 -3018.3453 0.01527826 -0.040393742 -0.074356224 0.16058475 -3018.3453 0 281800 -3018.3453 -3018.3453 -0.0012219768 -0.0008638358 -0.0017509458 -0.0010511487 -3018.3453 0 281900 -3018.3453 -3018.3453 8.9670992e-07 3.6128036e-07 -5.3743233e-06 7.7031726e-06 -3018.3453 0 281922 -3018.3453 -3018.3453 -2.1505879e-08 -2.2088596e-06 1.6345086e-06 5.0983337e-07 -3018.3453 0 Loop time of 2.37194 on 1 procs for 816 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 = -3018.15474686 -3018.34528427 -3018.34528427 Force two-norm initial, final = 28.3792 2.66833e-09 Force max component initial, final = 27.2402 2.09966e-09 Final line search alpha, max atom move = 1 2.09966e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7558 | 1.7558 | 1.7558 | 0.0 | 74.02 Neigh | 0.34534 | 0.34534 | 0.34534 | 0.0 | 14.56 Comm | 0.082437 | 0.082437 | 0.082437 | 0.0 | 3.48 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.04 Other | | 0.1873 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 250 Dangerous builds = 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 : 281922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281922 -3020.1845 -3020.1845 -10125.293 630.45877 -300.99449 -30705.344 -3020.1845 0 282000 -3020.4068 -3020.4068 -347.59265 -820.17594 448.6776 -671.2796 -3020.4068 0 282100 -3020.4122 -3020.4122 34.938376 11.370589 5.0523973 88.392141 -3020.4122 0 282200 -3020.4122 -3020.4122 83.001262 129.87487 44.827234 74.301679 -3020.4122 0 282300 -3020.4123 -3020.4123 -4.2651885 -16.568142 -4.9551716 8.7277481 -3020.4123 0 282400 -3020.4123 -3020.4123 1.36165 9.0420288 -1.7742011 -3.1828777 -3020.4123 0 282500 -3020.4123 -3020.4123 0.59236384 0.27019936 3.1921815 -1.6852893 -3020.4123 0 282600 -3020.4123 -3020.4123 -0.0014819148 0.010486547 0.017010243 -0.031942535 -3020.4123 0 282700 -3020.4123 -3020.4123 0.0043898584 0.0048015367 0.0037362383 0.0046318002 -3020.4123 0 282800 -3020.4123 -3020.4123 -3.7602393e-05 -4.6572652e-05 -3.0541347e-05 -3.5693179e-05 -3020.4123 0 282845 -3020.4123 -3020.4123 1.4398703e-05 2.0958276e-05 1.2841685e-05 9.3961483e-06 -3020.4123 0 Loop time of 2.74554 on 1 procs for 923 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 = -3020.18453377 -3020.41225545 -3020.41225545 Force two-norm initial, final = 30.451 2.86576e-08 Force max component initial, final = 29.1898 1.99105e-08 Final line search alpha, max atom move = 1 1.99105e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0255 | 2.0255 | 2.0255 | 0.0 | 73.78 Neigh | 0.35066 | 0.35066 | 0.35066 | 0.0 | 12.77 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 3.86 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.04 Other | | 0.2622 | | | 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 242 Dangerous builds = 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 : 282845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282845 -3022.3792 -3022.3792 -10609.366 -104.60513 146.77807 -31870.27 -3022.3792 0 282900 -3022.6204 -3022.6204 1347.5807 -344.38515 2192.515 2194.6123 -3022.6204 0 283000 -3022.6286 -3022.6286 172.5905 -499.84369 77.608445 940.00673 -3022.6286 0 283100 -3022.6289 -3022.6289 35.560454 35.233245 96.03124 -24.583124 -3022.6289 0 283200 -3022.6289 -3022.6289 16.746808 -11.11518 25.955966 35.399637 -3022.6289 0 283300 -3022.6289 -3022.6289 2.3382637 1.4843378 4.2180052 1.3124482 -3022.6289 0 283400 -3022.6289 -3022.6289 2.1072302 1.4312448 2.8833311 2.0071149 -3022.6289 0 283500 -3022.6289 -3022.6289 0.34742345 0.023708981 0.24234338 0.77621799 -3022.6289 0 283600 -3022.6289 -3022.6289 -0.47623524 -0.51678244 -0.208327 -0.70359627 -3022.6289 0 283700 -3022.6289 -3022.6289 0.084234644 0.12687367 0.17192289 -0.046092625 -3022.6289 0 283800 -3022.6289 -3022.6289 0.077289702 0.074731354 -0.067536939 0.22467469 -3022.6289 0 283868 -3022.6289 -3022.6289 0.060470724 0.078165339 0.073682936 0.029563898 -3022.6289 0 Loop time of 2.23676 on 1 procs for 1023 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 = -3022.37919257 -3022.6289443 -3022.6289443 Force two-norm initial, final = 31.6225 0.000125274 Force max component initial, final = 30.2801 7.42145e-05 Final line search alpha, max atom move = 1 7.42145e-05 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 69.43 Neigh | 0.39171 | 0.39171 | 0.39171 | 0.0 | 17.51 Comm | 0.081936 | 0.081936 | 0.081936 | 0.0 | 3.66 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.05 Other | | 0.2086 | | | 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: 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 = 284 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 : 283868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283868 -3024.6146 -3024.6146 -10657.971 -1271.704 579.31955 -31281.528 -3024.6146 0 283900 -3024.8423 -3024.8423 -1489.674 -1522.7425 -1527.7733 -1418.5063 -3024.8423 0 284000 -3024.8593 -3024.8593 -350.51478 -895.8264 -362.79705 207.07912 -3024.8593 0 284100 -3024.8595 -3024.8595 -7.5808246 17.497191 -47.984128 7.7444632 -3024.8595 0 284200 -3024.8595 -3024.8595 -2.637368 -1.8328826 -3.2978835 -2.7813378 -3024.8595 0 284300 -3024.8595 -3024.8595 -1.8586796 -1.3150448 -1.4856505 -2.7753434 -3024.8595 0 284400 -3024.8595 -3024.8595 -0.81718002 -0.64417754 -1.2482698 -0.55909268 -3024.8595 0 284473 -3024.8595 -3024.8595 0.53077098 0.8464249 0.56426212 0.18162591 -3024.8595 0 Loop time of 1.86064 on 1 procs for 605 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 = -3024.61458854 -3024.85947641 -3024.85947641 Force two-norm initial, final = 31.0888 0.00122543 Force max component initial, final = 29.7039 0.000803205 Final line search alpha, max atom move = 1 0.000803205 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3397 | 1.3397 | 1.3397 | 0.0 | 72.00 Neigh | 0.30507 | 0.30507 | 0.30507 | 0.0 | 16.40 Comm | 0.054783 | 0.054783 | 0.054783 | 0.0 | 2.94 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.04 Other | | 0.1602 | | | 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: 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 = 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 : 284473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284473 -3026.6908 -3026.6908 -9904.7424 -2746.6778 1328.6354 -28296.185 -3026.6908 0 284500 -3026.8695 -3026.8695 954.27747 1136.0175 854.35999 872.45494 -3026.8695 0 284600 -3026.888 -3026.888 140.14223 211.82691 146.30578 62.294015 -3026.888 0 284700 -3026.8894 -3026.8894 -42.744328 -71.874565 -12.381933 -43.976487 -3026.8894 0 284800 -3026.8894 -3026.8894 13.490998 7.4262004 17.115998 15.930795 -3026.8894 0 284900 -3026.8894 -3026.8894 2.1336423 1.8151941 1.0755078 3.5102248 -3026.8894 0 285000 -3026.8894 -3026.8894 -0.44194474 -1.4284542 -1.2828641 1.3854841 -3026.8894 0 285100 -3026.8894 -3026.8894 1.1821852 1.2026877 0.89133838 1.4525295 -3026.8894 0 285118 -3026.8894 -3026.8894 0.37909074 0.68789734 0.49555765 -0.046182761 -3026.8894 0 Loop time of 1.40335 on 1 procs for 645 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 = -3026.69081298 -3026.88939991 -3026.88939991 Force two-norm initial, final = 28.246 0.000916364 Force max component initial, final = 26.8544 0.000652481 Final line search alpha, max atom move = 1 0.000652481 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90137 | 0.90137 | 0.90137 | 0.0 | 64.23 Neigh | 0.32865 | 0.32865 | 0.32865 | 0.0 | 23.42 Comm | 0.055359 | 0.055359 | 0.055359 | 0.0 | 3.94 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.117 | | | 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: 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 = 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 : 285118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285118 -3028.3254 -3028.3254 -7574.0249 -3993.8482 2623.6763 -21351.903 -3028.3254 0 285200 -3028.4381 -3028.4381 -86.938578 -87.160963 -45.143088 -128.51168 -3028.4381 0 285300 -3028.4391 -3028.4391 -17.961025 -41.800047 30.356263 -42.43929 -3028.4391 0 285400 -3028.4392 -3028.4392 -37.445723 -25.463007 -63.302705 -23.571457 -3028.4392 0 285500 -3028.4392 -3028.4392 0.24859392 1.3603355 -2.1850807 1.570527 -3028.4392 0 285600 -3028.4392 -3028.4392 -0.33735442 -0.36089621 0.14200168 -0.79316872 -3028.4392 0 285700 -3028.4392 -3028.4392 -0.062560479 -0.1368635 0.0061443688 -0.056962309 -3028.4392 0 285800 -3028.4392 -3028.4392 0.010756067 -0.047186107 0.027170671 0.052283635 -3028.4392 0 285900 -3028.4392 -3028.4392 3.1583841e-06 1.4358639e-05 0.00018317341 -0.00018805689 -3028.4392 0 286000 -3028.4392 -3028.4392 1.6130776e-06 -1.8827585e-05 1.8105182e-05 5.5616357e-06 -3028.4392 0 286100 -3028.4392 -3028.4392 5.6847593e-07 1.4974607e-06 -1.1824025e-06 1.3903696e-06 -3028.4392 0 286153 -3028.4392 -3028.4392 -2.2515146e-07 -2.6757996e-07 -1.8849929e-07 -2.1937513e-07 -3028.4392 0 Loop time of 1.9768 on 1 procs for 1035 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 = -3028.32535809 -3028.43915481 -3028.43915481 Force two-norm initial, final = 21.7148 4.669e-10 Force max component initial, final = 20.2543 2.53734e-10 Final line search alpha, max atom move = 1 2.53734e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 74.13 Neigh | 0.25315 | 0.25315 | 0.25315 | 0.0 | 12.81 Comm | 0.074874 | 0.074874 | 0.074874 | 0.0 | 3.79 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.06 Other | | 0.1821 | | | 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: 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 = 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 : 286153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286153 -3029.2299 -3029.2299 -4269.7761 -5417.0658 4159.5781 -11551.84 -3029.2299 0 286200 -3029.261 -3029.261 298.47906 136.00278 455.07996 304.35445 -3029.261 0 286300 -3029.2624 -3029.2624 6.9158612 4.3366401 1.4433794 14.967564 -3029.2624 0 286400 -3029.2624 -3029.2624 -1.9158036 0.13290322 -2.7776488 -3.1026654 -3029.2624 0 286500 -3029.2624 -3029.2624 2.1373047 2.4605786 9.8235516 -5.872216 -3029.2624 0 286600 -3029.2624 -3029.2624 -0.32899183 -0.24252525 -0.45603776 -0.28841249 -3029.2624 0 286700 -3029.2624 -3029.2624 0.027942641 0.0025669446 0.056797636 0.024463342 -3029.2624 0 286800 -3029.2624 -3029.2624 -0.029756928 0.0013536911 -0.030641348 -0.059983126 -3029.2624 0 286900 -3029.2624 -3029.2624 7.1933606e-06 5.1090578e-06 1.3645105e-05 2.8259193e-06 -3029.2624 0 287000 -3029.2624 -3029.2624 1.1483935e-07 4.1617271e-08 9.6044845e-08 2.0685595e-07 -3029.2624 0 287046 -3029.2624 -3029.2624 1.2869712e-08 -5.5466574e-08 -6.668035e-08 1.6075606e-07 -3029.2624 0 Loop time of 1.76545 on 1 procs for 893 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 = -3029.22986235 -3029.26241827 -3029.26241827 Force two-norm initial, final = 13.189 1.98108e-10 Force max component initial, final = 10.9542 1.52446e-10 Final line search alpha, max atom move = 1 1.52446e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2761 | 1.2761 | 1.2761 | 0.0 | 72.28 Neigh | 0.20635 | 0.20635 | 0.20635 | 0.0 | 11.69 Comm | 0.085164 | 0.085164 | 0.085164 | 0.0 | 4.82 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.06 Other | | 0.1966 | | | 11.14 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 182 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287046 -3029.2795 -3029.2795 -179.27361 -6115.6218 5614.559 -36.75797 -3029.2795 0 287100 -3029.2805 -3029.2805 0.41950161 0.71736873 0.56176325 -0.020627149 -3029.2805 0 287200 -3029.2805 -3029.2805 -0.0010156264 -0.0010364268 -0.0010484987 -0.00096195377 -3029.2805 0 287300 -3029.2805 -3029.2805 -2.89607e-06 -1.2592888e-05 -7.9299626e-06 1.183464e-05 -3029.2805 0 287400 -3029.2805 -3029.2805 -4.6803489e-09 -8.5100892e-08 -4.0765087e-08 1.1182493e-07 -3029.2805 0 287461 -3029.2805 -3029.2805 2.9886252e-08 2.1967405e-08 3.8685642e-09 6.3822787e-08 -3029.2805 0 Loop time of 1.26834 on 1 procs for 415 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 = -3029.27947955 -3029.28046557 -3029.28046557 Force two-norm initial, final = 7.87121 7.65878e-11 Force max component initial, final = 5.79818 6.05094e-11 Final line search alpha, max atom move = 1 6.05094e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 83.44 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 1.38 Comm | 0.06901 | 0.06901 | 0.06901 | 0.0 | 5.44 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.04 Other | | 0.123 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 287461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287461 -3028.5996 -3028.5996 3369.3482 -6105.1621 6355.8891 9857.3176 -3028.5996 0 287500 -3028.6217 -3028.6217 88.42377 1082.2479 -281.23601 -535.74054 -3028.6217 0 287600 -3028.6231 -3028.6231 -41.419395 -37.352432 -5.0232776 -81.882477 -3028.6231 0 287700 -3028.6231 -3028.6231 7.2858096 5.6978862 5.5947501 10.564792 -3028.6231 0 287800 -3028.6231 -3028.6231 -11.781475 22.148814 -15.215895 -42.277344 -3028.6231 0 287900 -3028.6231 -3028.6231 -3.4901693 -3.3764119 -3.6085521 -3.485544 -3028.6231 0 288000 -3028.6231 -3028.6231 -0.1232058 0.17288656 -0.50531789 -0.037186064 -3028.6231 0 288007 -3028.6231 -3028.6231 -0.020039956 0.093211615 -0.026683494 -0.12664799 -3028.6231 0 Loop time of 1.31628 on 1 procs for 546 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 = -3028.59958144 -3028.62310843 -3028.62310843 Force two-norm initial, final = 12.9049 0.000228891 Force max component initial, final = 9.34558 0.000120067 Final line search alpha, max atom move = 1 0.000120067 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86006 | 0.86006 | 0.86006 | 0.0 | 65.34 Neigh | 0.29112 | 0.29112 | 0.29112 | 0.0 | 22.12 Comm | 0.076198 | 0.076198 | 0.076198 | 0.0 | 5.79 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.05 Other | | 0.08816 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 216 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288007 -3027.4971 -3027.4971 6004.6748 1234.3021 122.32465 16657.398 -3027.4971 0 288100 -3027.5553 -3027.5553 88.112024 340.66669 -324.57598 248.24536 -3027.5553 0 288200 -3027.5554 -3027.5554 -2.8798997 -27.26837 16.141367 2.4873044 -3027.5554 0 288300 -3027.5554 -3027.5554 0.50332447 -0.0054784498 -0.35550623 1.8709581 -3027.5554 0 288400 -3027.5554 -3027.5554 -0.94074861 -0.18777192 -0.042567676 -2.5919062 -3027.5554 0 288500 -3027.5554 -3027.5554 -2.7557969 -3.9811856 -1.7405546 -2.5456504 -3027.5554 0 288600 -3027.5554 -3027.5554 0.011069435 0.043910564 -0.038390694 0.027688434 -3027.5554 0 288700 -3027.5554 -3027.5554 -0.0022868285 -0.0099275176 0.0052413369 -0.0021743048 -3027.5554 0 288800 -3027.5554 -3027.5554 -4.2568584e-05 -4.1219838e-05 -5.0758167e-05 -3.5727746e-05 -3027.5554 0 288900 -3027.5554 -3027.5554 -9.8048207e-07 -1.6948976e-06 -1.1021031e-06 -1.4444547e-07 -3027.5554 0 288936 -3027.5554 -3027.5554 -4.6150512e-08 -9.2001192e-08 -5.3615474e-08 7.1651305e-09 -3027.5554 0 Loop time of 3.23436 on 1 procs for 929 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 = -3027.4971082 -3027.55543299 -3027.55543299 Force two-norm initial, final = 16.5995 1.62863e-10 Force max component initial, final = 15.7948 8.72591e-11 Final line search alpha, max atom move = 1 8.72591e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4785 | 2.4785 | 2.4785 | 0.0 | 76.63 Neigh | 0.37254 | 0.37254 | 0.37254 | 0.0 | 11.52 Comm | 0.082351 | 0.082351 | 0.082351 | 0.0 | 2.55 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.03 Other | | 0.2997 | | | 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: 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 = 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 : 288936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288936 -3026.2517 -3026.2517 6788.8498 -5052.0308 5803.4174 19615.163 -3026.2517 0 289000 -3026.3309 -3026.3309 -295.31873 -1575.4217 273.17619 416.28929 -3026.3309 0 289100 -3026.3325 -3026.3325 4.6734151 -41.194943 -17.875652 73.090841 -3026.3325 0 289200 -3026.3326 -3026.3326 8.3123768 64.976661 2.4926443 -42.532174 -3026.3326 0 289300 -3026.3326 -3026.3326 -19.129939 -22.919585 -50.41686 15.946627 -3026.3326 0 289400 -3026.3326 -3026.3326 0.8002153 2.1890204 0.89351796 -0.68189247 -3026.3326 0 289500 -3026.3326 -3026.3326 -0.068619793 -0.51712247 0.23440679 0.076856299 -3026.3326 0 289600 -3026.3326 -3026.3326 -0.16228603 -0.15912548 -0.10420695 -0.22352566 -3026.3326 0 289700 -3026.3326 -3026.3326 0.011199471 -8.4637159e-05 0.022298891 0.011384159 -3026.3326 0 289800 -3026.3326 -3026.3326 -0.0018186041 -0.0012706766 -0.0020325123 -0.0021526235 -3026.3326 0 289900 -3026.3326 -3026.3326 -0.00037223957 -0.00036945987 -0.00061291852 -0.00013434032 -3026.3326 0 290000 -3026.3326 -3026.3326 -2.4715901e-08 1.1075614e-05 1.3170129e-05 -2.4319892e-05 -3026.3326 0 290100 -3026.3326 -3026.3326 -5.2281862e-07 -2.8786776e-06 2.5472924e-06 -1.2370707e-06 -3026.3326 0 290124 -3026.3326 -3026.3326 -7.8058384e-07 -2.3496288e-07 -2.1851661e-07 -1.888272e-06 -3026.3326 0 Loop time of 2.82997 on 1 procs for 1188 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 = -3026.25173651 -3026.33258666 -3026.33258666 Force two-norm initial, final = 20.8244 1.82451e-09 Force max component initial, final = 18.6039 1.7908e-09 Final line search alpha, max atom move = 1 1.7908e-09 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9612 | 1.9612 | 1.9612 | 0.0 | 69.30 Neigh | 0.51544 | 0.51544 | 0.51544 | 0.0 | 18.21 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 4.39 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.05 Other | | 0.2275 | | | 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: 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 = 239 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290124 -3024.9118 -3024.9118 7406.4299 -4535.3662 5401.8898 21352.766 -3024.9118 0 290200 -3025.0047 -3025.0047 -1225.8927 -783.04711 -4643.6817 1749.0506 -3025.0047 0 290300 -3025.0064 -3025.0064 -21.604337 6.2092818 -38.868261 -32.154032 -3025.0064 0 290400 -3025.0065 -3025.0065 -6.7507252 -7.0960657 -3.9343017 -9.2218083 -3025.0065 0 290500 -3025.0065 -3025.0065 -0.72137419 -6.7073943 2.9930596 1.5502121 -3025.0065 0 290600 -3025.0065 -3025.0065 0.50942713 0.56542966 0.39666456 0.56618718 -3025.0065 0 290663 -3025.0065 -3025.0065 0.095686836 0.34935006 -0.3308507 0.26856115 -3025.0065 0 Loop time of 1.12499 on 1 procs for 539 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 = -3024.91180096 -3025.00645826 -3025.00645826 Force two-norm initial, final = 22.2723 0.000541029 Force max component initial, final = 20.2576 0.000331583 Final line search alpha, max atom move = 1 0.000331583 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7134 | 0.7134 | 0.7134 | 0.0 | 63.41 Neigh | 0.2579 | 0.2579 | 0.2579 | 0.0 | 22.92 Comm | 0.040199 | 0.040199 | 0.040199 | 0.0 | 3.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.1128 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 199 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 : 290663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290663 -3023.655 -3023.655 7154.3211 -3956.3062 4690.1932 20729.076 -3023.655 0 290700 -3023.736 -3023.736 309.51135 1386.9271 -806.01709 347.62405 -3023.736 0 290800 -3023.7418 -3023.7418 -90.05733 -24.066116 -80.167289 -165.93859 -3023.7418 0 290900 -3023.7419 -3023.7419 27.541448 81.909631 24.595408 -23.880694 -3023.7419 0 291000 -3023.742 -3023.742 -22.214776 27.165134 -83.948063 -9.8613981 -3023.742 0 291100 -3023.742 -3023.742 -8.0252299 -0.54170631 -22.990939 -0.54304404 -3023.742 0 291200 -3023.742 -3023.742 -1.5643678 -2.2253154 -0.40229824 -2.0654899 -3023.742 0 291300 -3023.742 -3023.742 0.11494435 -0.11448783 0.22980021 0.22952067 -3023.742 0 291391 -3023.742 -3023.742 -0.012849036 0.020238231 -0.00090779736 -0.057877542 -3023.742 0 Loop time of 1.64571 on 1 procs for 728 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 = -3023.65496401 -3023.74195688 -3023.74195688 Force two-norm initial, final = 21.4078 5.88475e-05 Force max component initial, final = 19.672 5.49236e-05 Final line search alpha, max atom move = 1 5.49236e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 63.57 Neigh | 0.3967 | 0.3967 | 0.3967 | 0.0 | 24.11 Comm | 0.087857 | 0.087857 | 0.087857 | 0.0 | 5.34 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.05 Other | | 0.1139 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 262 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291391 -3022.5696 -3022.5696 6222.3364 -3255.55 3799.3227 18123.236 -3022.5696 0 291400 -3022.6194 -3022.6194 257.50165 10921.277 -1854.5471 -8294.2251 -3022.6194 0 291500 -3022.6362 -3022.6362 46.991916 16.086788 -22.117502 147.00646 -3022.6362 0 291600 -3022.6363 -3022.6363 51.582428 42.515571 85.956402 26.27531 -3022.6363 0 291700 -3022.6363 -3022.6363 -2.7069888 -3.4366301 -6.4895816 1.8052453 -3022.6363 0 291800 -3022.6363 -3022.6363 0.59130593 0.7849566 0.30141535 0.68754583 -3022.6363 0 291900 -3022.6363 -3022.6363 -0.73026899 -0.35877938 -1.3058923 -0.52613527 -3022.6363 0 292000 -3022.6363 -3022.6363 0.027251797 0.034846669 0.026190108 0.020718615 -3022.6363 0 292100 -3022.6363 -3022.6363 1.5941504e-05 9.6182551e-05 0.00010328232 -0.00015164036 -3022.6363 0 292200 -3022.6363 -3022.6363 -2.9045044e-08 4.4599173e-07 -3.7535972e-07 -1.5776714e-07 -3022.6363 0 292286 -3022.6363 -3022.6363 -2.1528724e-08 -8.6339947e-09 -2.5077227e-08 -3.087495e-08 -3022.6363 0 Loop time of 1.81418 on 1 procs for 895 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 = -3022.56956022 -3022.63634079 -3022.63634079 Force two-norm initial, final = 18.6268 5.33839e-11 Force max component initial, final = 17.2043 2.93085e-11 Final line search alpha, max atom move = 1 2.93085e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 70.47 Neigh | 0.30078 | 0.30078 | 0.30078 | 0.0 | 16.58 Comm | 0.063046 | 0.063046 | 0.063046 | 0.0 | 3.48 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.1707 | | | 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: 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 = 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 : 292286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292286 -3021.6994 -3021.6994 5115.215 -2435.8184 2997.4161 14784.047 -3021.6994 0 292300 -3021.735 -3021.735 -380.00967 630.33472 -767.0064 -1003.3573 -3021.735 0 292400 -3021.7433 -3021.7433 -58.539115 -79.712535 -262.51346 166.60865 -3021.7433 0 292500 -3021.7436 -3021.7436 54.462659 -57.242973 103.44571 117.18524 -3021.7436 0 292600 -3021.7436 -3021.7436 14.235706 23.881751 8.3485425 10.476825 -3021.7436 0 292700 -3021.7436 -3021.7436 -0.34576886 -1.5244504 0.99981231 -0.5126685 -3021.7436 0 292800 -3021.7436 -3021.7436 -0.42641936 -0.74756212 -0.10978171 -0.42191425 -3021.7436 0 292900 -3021.7436 -3021.7436 -0.0011228608 0.027279991 -0.011206796 -0.019441777 -3021.7436 0 293000 -3021.7436 -3021.7436 0.00023773524 -0.0029408201 0.0057022379 -0.0020482121 -3021.7436 0 293093 -3021.7436 -3021.7436 2.2004946e-07 7.5804496e-07 -8.9631318e-07 7.9841661e-07 -3021.7436 0 Loop time of 1.98111 on 1 procs for 807 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 = -3021.69939422 -3021.74356634 -3021.74356634 Force two-norm initial, final = 15.1293 1.89387e-09 Force max component initial, final = 14.0383 8.51271e-10 Final line search alpha, max atom move = 1 8.51271e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3629 | 1.3629 | 1.3629 | 0.0 | 68.79 Neigh | 0.34414 | 0.34414 | 0.34414 | 0.0 | 17.37 Comm | 0.082183 | 0.082183 | 0.082183 | 0.0 | 4.15 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.05 Other | | 0.1908 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 293093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293093 -3021.0664 -3021.0664 3769.286 -1781.9889 2210.5462 10879.301 -3021.0664 0 293100 -3021.0822 -3021.0822 836.26343 660.92709 667.11665 1180.7465 -3021.0822 0 293200 -3021.0901 -3021.0901 -51.678249 -102.39217 -302.0124 249.36982 -3021.0901 0 293300 -3021.0903 -3021.0903 -35.217499 -39.329136 -7.4164597 -58.906903 -3021.0903 0 293400 -3021.0903 -3021.0903 0.66639592 0.31486568 0.95643138 0.72789069 -3021.0903 0 293500 -3021.0903 -3021.0903 -0.16240123 -0.24606345 -1.975646 1.7345057 -3021.0903 0 293560 -3021.0903 -3021.0903 -0.086390295 0.66931247 0.52863972 -1.4571231 -3021.0903 0 Loop time of 1.0002 on 1 procs for 467 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 = -3021.06639216 -3021.09030566 -3021.09030566 Force two-norm initial, final = 11.1247 0.00168226 Force max component initial, final = 10.3329 0.00138392 Final line search alpha, max atom move = 1 0.00138392 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63625 | 0.63625 | 0.63625 | 0.0 | 63.61 Neigh | 0.23756 | 0.23756 | 0.23756 | 0.0 | 23.75 Comm | 0.042034 | 0.042034 | 0.042034 | 0.0 | 4.20 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.07 Other | | 0.08352 | | | 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: 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 = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293560 -3020.6797 -3020.6797 2258.7875 -1080.7667 1250.9897 6606.1395 -3020.6797 0 293600 -3020.6883 -3020.6883 -18.978513 42.355324 11.200452 -110.49131 -3020.6883 0 293700 -3020.6887 -3020.6887 -32.392926 -41.654203 -24.645942 -30.878634 -3020.6887 0 293800 -3020.6887 -3020.6887 -3.8857748 -3.2702038 -6.3421335 -2.044987 -3020.6887 0 293900 -3020.6887 -3020.6887 -1.396663 0.65834151 -4.8529227 0.0045922923 -3020.6887 0 294000 -3020.6887 -3020.6887 0.7720317 2.373179 0.23895856 -0.29604247 -3020.6887 0 294100 -3020.6887 -3020.6887 0.04838301 0.11460328 -0.070803304 0.10134905 -3020.6887 0 294200 -3020.6887 -3020.6887 0.073080708 -0.043492638 0.047640908 0.21509385 -3020.6887 0 294300 -3020.6887 -3020.6887 0.0029513437 0.0035682544 0.0026683719 0.0026174048 -3020.6887 0 294400 -3020.6887 -3020.6887 -7.2738715e-07 4.3125702e-06 2.6041723e-06 -9.0989039e-06 -3020.6887 0 294462 -3020.6887 -3020.6887 -1.097176e-07 4.3159995e-07 -1.0062921e-06 2.4553937e-07 -3020.6887 0 Loop time of 2.07255 on 1 procs for 902 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 = -3020.67968151 -3020.68872014 -3020.68872014 Force two-norm initial, final = 6.74263 1.17971e-09 Force max component initial, final = 6.27543 9.56008e-10 Final line search alpha, max atom move = 1 9.56008e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5573 | 1.5573 | 1.5573 | 0.0 | 75.14 Neigh | 0.22736 | 0.22736 | 0.22736 | 0.0 | 10.97 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 5.77 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.05 Other | | 0.167 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 294462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294462 -3020.5417 -3020.5417 795.54856 -469.51862 453.7638 2402.4005 -3020.5417 0 294500 -3020.5429 -3020.5429 35.84811 9.1763971 55.561161 42.806773 -3020.5429 0 294600 -3020.5429 -3020.5429 -0.95909586 0.11050408 -0.95756865 -2.030223 -3020.5429 0 294700 -3020.5429 -3020.5429 -2.4967087 -4.1929069 -2.275962 -1.0212573 -3020.5429 0 294800 -3020.5429 -3020.5429 -0.10476402 -0.20599785 0.043065263 -0.15135948 -3020.5429 0 294900 -3020.5429 -3020.5429 0.029684506 0.024880552 0.056472348 0.007700618 -3020.5429 0 295000 -3020.5429 -3020.5429 7.1413962e-06 0.0001084784 7.5248315e-05 -0.00016230253 -3020.5429 0 295100 -3020.5429 -3020.5429 -3.1948019e-07 1.6114286e-06 -4.7316306e-06 2.1617615e-06 -3020.5429 0 295170 -3020.5429 -3020.5429 6.8832994e-07 3.2877711e-07 1.0952975e-06 6.4091525e-07 -3020.5429 0 Loop time of 1.45494 on 1 procs for 708 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 = -3020.5417163 -3020.54293611 -3020.54293611 Force two-norm initial, final = 2.46443 1.24963e-09 Force max component initial, final = 2.28238 1.04061e-09 Final line search alpha, max atom move = 1 1.04061e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1655 | 1.1655 | 1.1655 | 0.0 | 80.11 Neigh | 0.10568 | 0.10568 | 0.10568 | 0.0 | 7.26 Comm | 0.047193 | 0.047193 | 0.047193 | 0.0 | 3.24 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.1355 | | | 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: 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 = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295170 -3020.6519 -3020.6519 -666.88354 193.32403 -354.38334 -1839.5913 -3020.6519 0 295200 -3020.6525 -3020.6525 21.429719 -6.1390689 -31.002471 101.4307 -3020.6525 0 295300 -3020.6526 -3020.6526 6.3315019 12.451372 6.5450292 -0.001895156 -3020.6526 0 295400 -3020.6526 -3020.6526 -0.74280044 -0.21710351 -0.8110048 -1.200293 -3020.6526 0 295500 -3020.6526 -3020.6526 -0.18795086 0.52302771 0.22147395 -1.3083542 -3020.6526 0 295600 -3020.6526 -3020.6526 0.036926735 0.051938283 0.045106387 0.013735536 -3020.6526 0 295673 -3020.6526 -3020.6526 -0.0084434009 -0.049584874 -0.0081034692 0.03235814 -3020.6526 0 Loop time of 1.18915 on 1 procs for 503 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 = -3020.65193273 -3020.6525923 -3020.6525923 Force two-norm initial, final = 1.85633 7.12194e-05 Force max component initial, final = 1.74775 4.71078e-05 Final line search alpha, max atom move = 1 4.71078e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84279 | 0.84279 | 0.84279 | 0.0 | 70.87 Neigh | 0.19213 | 0.19213 | 0.19213 | 0.0 | 16.16 Comm | 0.054482 | 0.054482 | 0.054482 | 0.0 | 4.58 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.09898 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 118 Dangerous builds = 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 : 295673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295673 -3021.0111 -3021.0111 -1882.3007 1133.02 -1080.4722 -5699.45 -3021.0111 0 295700 -3021.0177 -3021.0177 -60.113394 64.240088 -195.7729 -48.807375 -3021.0177 0 295800 -3021.0182 -3021.0182 -158.94655 -158.35009 -59.243727 -259.24583 -3021.0182 0 295900 -3021.0182 -3021.0182 2.3802189 2.1141624 3.15802 1.8684743 -3021.0182 0 296000 -3021.0182 -3021.0182 -2.0355736 0.37594119 -1.8393659 -4.643296 -3021.0182 0 296100 -3021.0182 -3021.0182 -4.365733 -2.2743231 -2.8996207 -7.9232551 -3021.0182 0 296162 -3021.0182 -3021.0182 -0.027897741 -0.061694448 -0.0058933708 -0.016105405 -3021.0182 0 Loop time of 1.36872 on 1 procs for 489 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 = -3021.01108344 -3021.01816061 -3021.01816061 Force two-norm initial, final = 5.84822 6.33747e-05 Force max component initial, final = 5.41474 5.8606e-05 Final line search alpha, max atom move = 1 5.8606e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86619 | 0.86619 | 0.86619 | 0.0 | 63.28 Neigh | 0.33621 | 0.33621 | 0.33621 | 0.0 | 24.56 Comm | 0.060128 | 0.060128 | 0.060128 | 0.0 | 4.39 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.04 Other | | 0.1055 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 176 Dangerous builds = 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 : 296162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296162 -3021.6171 -3021.6171 -3111.2479 1731.2559 -1673.8731 -9391.1266 -3021.6171 0 296200 -3021.6356 -3021.6356 -108.10685 -85.482295 -189.70526 -49.133005 -3021.6356 0 296300 -3021.6369 -3021.6369 242.41856 225.42907 183.74062 318.08598 -3021.6369 0 296400 -3021.6369 -3021.6369 -27.977015 15.449854 -37.515123 -61.865776 -3021.6369 0 296500 -3021.6369 -3021.6369 4.0956506 8.2895626 6.1425442 -2.1451549 -3021.6369 0 296600 -3021.6369 -3021.6369 -0.27810876 -0.58343919 -0.052003316 -0.19888377 -3021.6369 0 296700 -3021.6369 -3021.6369 0.010629675 -0.024593205 0.051777958 0.004704273 -3021.6369 0 296800 -3021.6369 -3021.6369 0.0013146466 0.0078708164 -0.0049471373 0.0010202606 -3021.6369 0 296900 -3021.6369 -3021.6369 2.9775579e-06 6.1889393e-05 -5.734188e-05 4.3851608e-06 -3021.6369 0 297000 -3021.6369 -3021.6369 -1.1826737e-06 -2.1864402e-07 -1.6616085e-06 -1.6677686e-06 -3021.6369 0 297046 -3021.6369 -3021.6369 -1.1564609e-07 -1.5273346e-07 -9.0855182e-08 -1.0334962e-07 -3021.6369 0 Loop time of 2.38007 on 1 procs for 884 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 = -3021.61712024 -3021.63693771 -3021.63693771 Force two-norm initial, final = 9.60442 2.28374e-10 Force max component initial, final = 8.92115 1.45063e-10 Final line search alpha, max atom move = 1 1.45063e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7688 | 1.7688 | 1.7688 | 0.0 | 74.32 Neigh | 0.27027 | 0.27027 | 0.27027 | 0.0 | 11.36 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 4.53 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.04 Other | | 0.2319 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 297046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297046 -3022.4593 -3022.4593 -4413.8586 2207.1911 -2561.7208 -12887.046 -3022.4593 0 297100 -3022.4963 -3022.4963 623.51389 544.13084 572.55926 753.85156 -3022.4963 0 297200 -3022.4974 -3022.4974 -46.55312 -121.12764 -67.216247 48.684524 -3022.4974 0 297300 -3022.4974 -3022.4974 -9.5238567 -10.230777 -13.616054 -4.7247386 -3022.4974 0 297400 -3022.4974 -3022.4974 0.86315316 1.090801 0.51431025 0.98434826 -3022.4974 0 297500 -3022.4974 -3022.4974 -0.20127324 -0.57830527 0.54880645 -0.57432091 -3022.4974 0 297600 -3022.4974 -3022.4974 0.54316587 -0.21737303 1.1623054 0.6845652 -3022.4974 0 297700 -3022.4974 -3022.4974 0.18877618 0.78935911 -0.065025787 -0.1580048 -3022.4974 0 297800 -3022.4974 -3022.4974 -0.16231136 -0.065809542 -0.26333628 -0.15778825 -3022.4974 0 297900 -3022.4974 -3022.4974 0.0043159951 0.0030929121 0.022861676 -0.013006603 -3022.4974 0 298000 -3022.4974 -3022.4974 -0.0134167 -0.048913133 0.0030839102 0.0055791224 -3022.4974 0 298100 -3022.4974 -3022.4974 0.018100551 0.026544144 0.019861369 0.007896142 -3022.4974 0 298146 -3022.4974 -3022.4974 0.00018313851 -0.00039672873 0.0034518553 -0.002505711 -3022.4974 0 Loop time of 2.61159 on 1 procs for 1100 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 = -3022.45925989 -3022.49743009 -3022.49743009 Force two-norm initial, final = 13.1974 6.093e-06 Force max component initial, final = 12.2402 3.27797e-06 Final line search alpha, max atom move = 1 3.27797e-06 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9408 | 1.9408 | 1.9408 | 0.0 | 74.32 Neigh | 0.36013 | 0.36013 | 0.36013 | 0.0 | 13.79 Comm | 0.096866 | 0.096866 | 0.096866 | 0.0 | 3.71 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.05 Other | | 0.2122 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 160 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298146 -3023.5165 -3023.5165 -5421.2615 2763.6285 -3285.2617 -15742.151 -3023.5165 0 298200 -3023.5733 -3023.5733 -242.21138 -171.81036 -303.5659 -251.25788 -3023.5733 0 298300 -3023.5751 -3023.5751 3.9413362 14.157769 -31.103896 28.770135 -3023.5751 0 298400 -3023.5751 -3023.5751 -13.820412 10.526924 -19.160438 -32.827721 -3023.5751 0 298500 -3023.5751 -3023.5751 -7.6648344 -13.844992 4.5468132 -13.696325 -3023.5751 0 298600 -3023.5751 -3023.5751 -1.8188586 -3.4486408 -0.33761889 -1.670316 -3023.5751 0 298645 -3023.5751 -3023.5751 0.19879999 -0.28459858 0.63754375 0.24345479 -3023.5751 0 Loop time of 1.90854 on 1 procs for 499 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 = -3023.51647558 -3023.57512517 -3023.57512517 Force two-norm initial, final = 16.1711 0.0013146 Force max component initial, final = 14.9488 0.000605272 Final line search alpha, max atom move = 1 0.000605272 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1972 | 1.1972 | 1.1972 | 0.0 | 62.73 Neigh | 0.50247 | 0.50247 | 0.50247 | 0.0 | 26.33 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 2.28 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.03 Other | | 0.1648 | | | 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: 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 = 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 : 298645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298645 -3024.7465 -3024.7465 -6235.8155 3335.5301 -4021.0684 -18021.908 -3024.7465 0 298700 -3024.8212 -3024.8212 -112.53813 844.44107 -915.13788 -266.91759 -3024.8212 0 298800 -3024.8239 -3024.8239 -57.96663 100.8688 -50.664938 -224.10375 -3024.8239 0 298900 -3024.824 -3024.824 -13.563975 -37.716578 -39.328924 36.353576 -3024.824 0 299000 -3024.824 -3024.824 7.395714 -3.0697907 20.328361 4.9285716 -3024.824 0 299100 -3024.824 -3024.824 0.089352599 -1.0035146 1.1695656 0.10200682 -3024.824 0 299200 -3024.824 -3024.824 10.480884 -13.523823 32.678082 12.288394 -3024.824 0 299300 -3024.824 -3024.824 -0.5216101 -0.55884405 -1.5515124 0.54552616 -3024.824 0 299400 -3024.824 -3024.824 0.21877628 0.22802202 0.24310461 0.18520222 -3024.824 0 299500 -3024.824 -3024.824 0.0078930659 0.062287789 0.044254109 -0.0828627 -3024.824 0 299600 -3024.824 -3024.824 0.027116172 0.017933684 0.026123085 0.037291749 -3024.824 0 299700 -3024.824 -3024.824 0.00046259581 -0.028053216 0.028505358 0.00093564506 -3024.824 0 299800 -3024.824 -3024.824 6.9940547e-06 1.2068302e-05 5.2655738e-06 3.6482881e-06 -3024.824 0 299870 -3024.824 -3024.824 1.4123254e-08 2.7052789e-08 2.3428387e-08 -8.1114138e-09 -3024.824 0 Loop time of 2.17994 on 1 procs for 1225 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 = -3024.74654517 -3024.82403015 -3024.82403015 Force two-norm initial, final = 18.585 6.2873e-11 Force max component initial, final = 17.1089 2.56719e-11 Final line search alpha, max atom move = 1 2.56719e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 72.75 Neigh | 0.28135 | 0.28135 | 0.28135 | 0.0 | 12.91 Comm | 0.098726 | 0.098726 | 0.098726 | 0.0 | 4.53 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.06 Other | | 0.2123 | | | 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: 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 = 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 : 299870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299870 -3026.0678 -3026.0678 -6573.1143 3951.8095 -4628.0733 -19043.079 -3026.0678 0 299900 -3026.1485 -3026.1485 -44.558647 -430.10156 136.97628 159.44935 -3026.1485 0 300000 -3026.1547 -3026.1547 -196.22393 -170.06799 -432.50937 13.905561 -3026.1547 0 300100 -3026.1547 -3026.1547 -7.6991006 -7.8355663 -16.37967 1.1179344 -3026.1547 0 300200 -3026.1547 -3026.1547 -29.729501 -33.389791 -15.195258 -40.603454 -3026.1547 0 300300 -3026.1547 -3026.1547 -3.0933351 -3.6199187 -2.5083474 -3.1517392 -3026.1547 0 300400 -3026.1547 -3026.1547 -0.24557287 -0.024044001 -0.48305404 -0.22962056 -3026.1547 0 300500 -3026.1547 -3026.1547 -0.032810943 -0.11676531 0.055804458 -0.037471974 -3026.1547 0 300600 -3026.1547 -3026.1547 -0.00022702179 0.0065386739 0.0068083725 -0.014028112 -3026.1547 0 300700 -3026.1547 -3026.1547 3.7571561e-06 4.8148203e-06 4.051584e-06 2.4050641e-06 -3026.1547 0 300800 -3026.1547 -3026.1547 2.6561315e-09 -8.5470704e-08 -2.569127e-08 1.1913037e-07 -3026.1547 0 300838 -3026.1547 -3026.1547 -4.9920558e-08 -3.6424819e-08 1.6228542e-09 -1.1495971e-07 -3026.1547 0 Loop time of 1.79187 on 1 procs for 968 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.06780701 -3026.15474559 -3026.15474559 Force two-norm initial, final = 19.7833 1.4993e-10 Force max component initial, final = 18.0729 1.09109e-10 Final line search alpha, max atom move = 1 1.09109e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 71.46 Neigh | 0.27924 | 0.27924 | 0.27924 | 0.0 | 15.58 Comm | 0.071534 | 0.071534 | 0.071534 | 0.0 | 3.99 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.07 Other | | 0.1591 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 300838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300838 -3027.3346 -3027.3346 -6134.0409 4515.7768 -5061.3942 -17856.505 -3027.3346 0 300900 -3027.4108 -3027.4108 -67.666427 -162.93631 -37.305623 -2.7573447 -3027.4108 0 301000 -3027.4126 -3027.4126 116.57467 47.268447 162.74778 139.70778 -3027.4126 0 301100 -3027.4127 -3027.4127 31.55969 33.861008 37.517236 23.300824 -3027.4127 0 301200 -3027.4127 -3027.4127 -1.8708154 -8.4724522 11.915836 -9.0558301 -3027.4127 0 301300 -3027.4127 -3027.4127 0.04690558 0.048449432 -0.4801143 0.5723816 -3027.4127 0 301400 -3027.4127 -3027.4127 0.39343407 0.26796277 0.5697102 0.34262924 -3027.4127 0 301422 -3027.4127 -3027.4127 0.22001997 0.25085432 0.21565619 0.19354939 -3027.4127 0 Loop time of 1.3171 on 1 procs for 584 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 = -3027.33463138 -3027.41268671 -3027.41268671 Force two-norm initial, final = 18.8827 0.000484483 Force max component initial, final = 16.9415 0.000237889 Final line search alpha, max atom move = 1 0.000237889 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90904 | 0.90904 | 0.90904 | 0.0 | 69.02 Neigh | 0.26625 | 0.26625 | 0.26625 | 0.0 | 20.21 Comm | 0.045964 | 0.045964 | 0.045964 | 0.0 | 3.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.09506 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 191 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 : 301422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301422 -3028.3269 -3028.3269 -4725.6217 4836.5099 -5270.3606 -13743.014 -3028.3269 0 301500 -3028.3728 -3028.3728 -44.068378 556.34706 -652.54478 -36.007409 -3028.3728 0 301600 -3028.3733 -3028.3733 -46.983618 -46.653671 27.495301 -121.79248 -3028.3733 0 301700 -3028.3733 -3028.3733 5.6798389 6.202108 5.4924492 5.3449595 -3028.3733 0 301800 -3028.3733 -3028.3733 0.77891104 1.598134 1.2405163 -0.50191712 -3028.3733 0 301900 -3028.3733 -3028.3733 -0.7093483 -1.5995729 -0.017892244 -0.51057977 -3028.3733 0 302000 -3028.3733 -3028.3733 0.019817414 -0.14772237 -0.10116503 0.30833964 -3028.3733 0 302100 -3028.3733 -3028.3733 0.29442785 0.53267062 -0.042178332 0.39279125 -3028.3733 0 302200 -3028.3733 -3028.3733 0.0051377771 -0.10401082 -0.062709202 0.18213335 -3028.3733 0 302210 -3028.3733 -3028.3733 -0.21386565 -0.14649255 -0.36026201 -0.13484239 -3028.3733 0 Loop time of 1.37216 on 1 procs for 788 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 = -3028.32693676 -3028.37334282 -3028.37334282 Force two-norm initial, final = 15.2609 0.000438353 Force max component initial, final = 13.035 0.000341678 Final line search alpha, max atom move = 1 0.000341678 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99685 | 0.99685 | 0.99685 | 0.0 | 72.65 Neigh | 0.2 | 0.2 | 0.2 | 0.0 | 14.58 Comm | 0.054304 | 0.054304 | 0.054304 | 0.0 | 3.96 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.06 Other | | 0.12 | | | 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: 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 = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302210 -3028.7613 -3028.7613 -1928.7959 5112.6531 -4970.8889 -5928.1521 -3028.7613 0 302300 -3028.7703 -3028.7703 251.81247 433.50887 192.35312 129.57543 -3028.7703 0 302400 -3028.7704 -3028.7704 -9.614955 -16.43787 -14.683942 2.2769474 -3028.7704 0 302500 -3028.7704 -3028.7704 -10.985034 -1.2015487 -19.794486 -11.959068 -3028.7704 0 302600 -3028.7704 -3028.7704 -0.21815065 -0.0052904917 -0.089860199 -0.55930127 -3028.7704 0 302700 -3028.7704 -3028.7704 -0.6212117 -0.50408897 -0.35272921 -1.0068169 -3028.7704 0 302800 -3028.7704 -3028.7704 -0.00055823871 0.0010001815 -0.0034133301 0.00073843242 -3028.7704 0 302900 -3028.7704 -3028.7704 -9.1469746e-06 -5.5632665e-05 -3.4250251e-05 6.2441993e-05 -3028.7704 0 303000 -3028.7704 -3028.7704 -6.1302804e-07 -7.5412539e-07 -7.1704892e-07 -3.6790981e-07 -3028.7704 0 303015 -3028.7704 -3028.7704 6.5516122e-07 1.823449e-06 -1.0753176e-07 2.4956647e-07 -3028.7704 0 Loop time of 1.46338 on 1 procs for 805 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 = -3028.76127173 -3028.77044941 -3028.77044941 Force two-norm initial, final = 8.97382 1.75778e-09 Force max component initial, final = 5.62158 1.72869e-09 Final line search alpha, max atom move = 1 1.72869e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0628 | 1.0628 | 1.0628 | 0.0 | 72.62 Neigh | 0.20953 | 0.20953 | 0.20953 | 0.0 | 14.32 Comm | 0.058325 | 0.058325 | 0.058325 | 0.0 | 3.99 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.06 Other | | 0.1317 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 186 Dangerous builds = 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 : 303015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303015 -3028.3939 -3028.3939 2023.2692 4953.4419 -4157.8369 5274.2027 -3028.3939 0 303100 -3028.4006 -3028.4006 -69.019467 203.28392 -190.52094 -219.82138 -3028.4006 0 303200 -3028.4007 -3028.4007 -3.4457358 -1.6238745 -4.175048 -4.538285 -3028.4007 0 303300 -3028.4007 -3028.4007 -0.41881241 0.047415451 -0.030756571 -1.2730961 -3028.4007 0 303400 -3028.4007 -3028.4007 -5.0670137 -4.5598346 -7.7127946 -2.9284119 -3028.4007 0 303500 -3028.4007 -3028.4007 -0.30460246 -0.32437048 -0.36728193 -0.22215497 -3028.4007 0 303600 -3028.4007 -3028.4007 0.0062215036 0.0082917462 0.0089529838 0.0014197808 -3028.4007 0 303700 -3028.4007 -3028.4007 -1.722211e-05 -1.8645476e-05 -5.1559776e-06 -2.7864877e-05 -3028.4007 0 303800 -3028.4007 -3028.4007 -9.6694597e-07 -1.2503973e-06 -6.0741675e-07 -1.0430238e-06 -3028.4007 0 303861 -3028.4007 -3028.4007 -5.0534606e-08 -8.7282187e-08 -2.3790029e-08 -4.0531602e-08 -3028.4007 0 Loop time of 1.46554 on 1 procs for 846 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 = -3028.39391964 -3028.40066666 -3028.40066666 Force two-norm initial, final = 8.07164 1.2489e-10 Force max component initial, final = 5.00103 8.27589e-11 Final line search alpha, max atom move = 1 8.27589e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 75.90 Neigh | 0.16281 | 0.16281 | 0.16281 | 0.0 | 11.11 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 3.84 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.133 | | | 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: 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 = 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 : 303861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303861 -3027.176 -3027.176 6385.4922 4256.0409 -2945.9984 17846.434 -3027.176 0 303900 -3027.2395 -3027.2395 -414.70585 750.63275 -1750.3677 -244.38262 -3027.2395 0 304000 -3027.2441 -3027.2441 77.073244 78.381276 -144.19154 297.02999 -3027.2441 0 304100 -3027.2441 -3027.2441 7.4423234 7.2392082 7.5964528 7.491309 -3027.2441 0 304200 -3027.2442 -3027.2442 -3.5118865 -22.60038 9.7128564 2.3518646 -3027.2442 0 304300 -3027.2442 -3027.2442 -1.2703923 -3.3573495 -1.6325829 1.1787555 -3027.2442 0 304400 -3027.2442 -3027.2442 -0.035518422 -0.13124883 0.12224226 -0.097548687 -3027.2442 0 304500 -3027.2442 -3027.2442 -0.035318694 -0.02512621 -0.033963624 -0.046866249 -3027.2442 0 304600 -3027.2442 -3027.2442 -0.027899766 -0.0021724605 0.0047813242 -0.086308161 -3027.2442 0 304700 -3027.2442 -3027.2442 0.00013007696 0.0049810205 -0.00046410614 -0.0041266835 -3027.2442 0 304767 -3027.2442 -3027.2442 2.3875956e-05 1.9769546e-05 2.3472158e-05 2.8386165e-05 -3027.2442 0 Loop time of 1.67834 on 1 procs for 906 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 = -3027.1759935 -3027.24415365 -3027.24415365 Force two-norm initial, final = 18.4244 4.83982e-08 Force max component initial, final = 16.9235 2.69165e-08 Final line search alpha, max atom move = 1 2.69165e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224 | 1.224 | 1.224 | 0.0 | 72.93 Neigh | 0.24071 | 0.24071 | 0.24071 | 0.0 | 14.34 Comm | 0.065045 | 0.065045 | 0.065045 | 0.0 | 3.88 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.06 Other | | 0.1473 | | | 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: 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 = 227 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304767 -3025.3193 -3025.3193 10049.907 3144.3928 -1722.6797 28728.006 -3025.3193 0 304800 -3025.4768 -3025.4768 365.62243 598.19382 -1025.5097 1524.1832 -3025.4768 0 304900 -3025.4851 -3025.4851 -570.64081 -134.37389 -585.13851 -992.41004 -3025.4851 0 305000 -3025.4855 -3025.4855 33.542223 17.395667 -83.307885 166.53889 -3025.4855 0 305100 -3025.4855 -3025.4855 2.1706755 -41.749259 49.29372 -1.0324338 -3025.4855 0 305200 -3025.4855 -3025.4855 -18.204565 -66.303578 17.797326 -6.1074428 -3025.4855 0 305300 -3025.4855 -3025.4855 -2.0551937 -2.0381946 -2.8313341 -1.2960523 -3025.4855 0 305400 -3025.4855 -3025.4855 0.0060292187 0.040051724 -0.05788674 0.035922672 -3025.4855 0 305500 -3025.4855 -3025.4855 -0.013195779 -0.018768798 -0.070311742 0.049493203 -3025.4855 0 305600 -3025.4855 -3025.4855 0.0034257823 0.014361496 0.0075870594 -0.011671208 -3025.4855 0 305700 -3025.4855 -3025.4855 0.0079606543 0.010851898 -0.0086359303 0.021665995 -3025.4855 0 305800 -3025.4855 -3025.4855 -0.001706453 -0.00077941893 -0.0070247674 0.0026848273 -3025.4855 0 305900 -3025.4855 -3025.4855 6.9930439e-07 6.6195547e-07 3.4016742e-07 1.0957903e-06 -3025.4855 0 306000 -3025.4855 -3025.4855 -1.9316264e-06 -1.2243296e-06 -2.0218128e-06 -2.5487369e-06 -3025.4855 0 306049 -3025.4855 -3025.4855 -7.1993058e-08 -6.5287115e-08 -1.0750133e-07 -4.3190728e-08 -3025.4855 0 Loop time of 2.57851 on 1 procs for 1282 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 = -3025.31931124 -3025.48550877 -3025.48550877 Force two-norm initial, final = 28.772 1.48825e-10 Force max component initial, final = 27.2493 1.02012e-10 Final line search alpha, max atom move = 1 1.02012e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8836 | 1.8836 | 1.8836 | 0.0 | 73.05 Neigh | 0.35105 | 0.35105 | 0.35105 | 0.0 | 13.61 Comm | 0.09183 | 0.09183 | 0.09183 | 0.0 | 3.56 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.06 Other | | 0.2502 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 259 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306049 -3023.1578 -3023.1578 12166.044 1593.0182 -661.52877 35566.642 -3023.1578 0 306100 -3023.3941 -3023.3941 404.9009 644.78766 202.15689 367.75814 -3023.3941 0 306200 -3023.4012 -3023.4012 20.672528 3.1196361 22.545405 36.352542 -3023.4012 0 306300 -3023.4013 -3023.4013 -60.076179 11.278206 19.120771 -210.62751 -3023.4013 0 306400 -3023.4013 -3023.4013 -5.9990143 -5.803282 -4.5848498 -7.6089112 -3023.4013 0 306500 -3023.4013 -3023.4013 0.21840894 0.32225602 0.3925547 -0.059583903 -3023.4013 0 306600 -3023.4013 -3023.4013 1.5141904 2.8119024 0.59724265 1.1334261 -3023.4013 0 306700 -3023.4013 -3023.4013 -0.09455269 -0.15166849 -0.046960045 -0.085029538 -3023.4013 0 306744 -3023.4013 -3023.4013 -0.0033168189 -0.011414289 0.0048373456 -0.0033735137 -3023.4013 0 Loop time of 1.61629 on 1 procs for 695 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.15775686 -3023.40128373 -3023.40128373 Force two-norm initial, final = 35.3885 2.9429e-05 Force max component initial, final = 33.7497 1.08378e-05 Final line search alpha, max atom move = 1 1.08378e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 67.19 Neigh | 0.32998 | 0.32998 | 0.32998 | 0.0 | 20.42 Comm | 0.072872 | 0.072872 | 0.072872 | 0.0 | 4.51 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.1265 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 218 Dangerous builds = 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 : 306744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306744 -3020.9684 -3020.9684 12869.499 241.22993 128.11401 38239.154 -3020.9684 0 306800 -3021.2321 -3021.2321 641.78473 1414.6976 -243.99245 754.64907 -3021.2321 0 306900 -3021.2406 -3021.2406 44.661329 132.38284 11.638604 -10.037456 -3021.2406 0 307000 -3021.2408 -3021.2408 1.5272017 0.21410448 11.662544 -7.2950436 -3021.2408 0 307100 -3021.2408 -3021.2408 1.1800731 23.327688 -4.2125964 -15.574872 -3021.2408 0 307200 -3021.2409 -3021.2409 -3.7004624 -7.6422199 -0.3734378 -3.0857296 -3021.2409 0 307300 -3021.2409 -3021.2409 -6.891144 0.25195947 -12.18199 -8.7434014 -3021.2409 0 307400 -3021.2409 -3021.2409 -0.31087025 -1.386774 0.053393889 0.40076932 -3021.2409 0 307500 -3021.2409 -3021.2409 -1.0279148 -1.8544711 -0.22811016 -1.0011632 -3021.2409 0 307600 -3021.2409 -3021.2409 -0.0053187927 0.017428923 -0.079835854 0.046450553 -3021.2409 0 307700 -3021.2409 -3021.2409 -3.9269453e-05 -0.0016757946 0.0092279319 -0.0076699457 -3021.2409 0 307800 -3021.2409 -3021.2409 -3.8626804e-06 -6.7477579e-05 4.0402099e-05 1.5487439e-05 -3021.2409 0 307900 -3021.2409 -3021.2409 -6.2676625e-08 -1.9332939e-07 1.6494977e-07 -1.5965026e-07 -3021.2409 0 307920 -3021.2409 -3021.2409 -1.2669582e-07 3.0683803e-08 -3.3326316e-07 -7.7508104e-08 -3021.2409 0 Loop time of 2.71284 on 1 procs for 1176 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 = -3020.96838757 -3021.24085236 -3021.24085236 Force two-norm initial, final = 37.9778 4.25808e-10 Force max component initial, final = 36.3037 3.16551e-10 Final line search alpha, max atom move = 1 3.16551e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9789 | 1.9789 | 1.9789 | 0.0 | 72.95 Neigh | 0.38311 | 0.38311 | 0.38311 | 0.0 | 14.12 Comm | 0.095751 | 0.095751 | 0.095751 | 0.0 | 3.53 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.05 Other | | 0.2534 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 307920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307920 -3018.9143 -3018.9143 12427.173 -745.2939 409.11163 37617.702 -3018.9143 0 308000 -3019.1695 -3019.1695 351.11802 -207.39368 735.29245 525.45528 -3019.1695 0 308100 -3019.173 -3019.173 -55.563591 -17.531846 -35.563053 -113.59587 -3019.173 0 308200 -3019.173 -3019.173 4.4258935 10.866307 25.084195 -22.672822 -3019.173 0 308300 -3019.173 -3019.173 -25.848513 -26.611021 -22.659339 -28.275179 -3019.173 0 308400 -3019.173 -3019.173 -0.011666403 0.15987953 -0.25809595 0.063217214 -3019.173 0 308500 -3019.173 -3019.173 -0.17300723 -0.1961931 -0.20428311 -0.11854548 -3019.173 0 308600 -3019.173 -3019.173 0.023590964 0.065312547 -0.0079805383 0.013440883 -3019.173 0 308700 -3019.173 -3019.173 0.00067282726 -0.0019600526 -0.0040326021 0.0080111365 -3019.173 0 308800 -3019.173 -3019.173 1.7733059e-06 2.0997949e-05 -2.0572636e-05 4.8946051e-06 -3019.173 0 308900 -3019.173 -3019.173 -4.9837046e-07 -6.2182211e-07 -8.0229467e-07 -7.0994614e-08 -3019.173 0 308906 -3019.173 -3019.173 -3.6858578e-08 -5.0988776e-09 -3.5635114e-08 -6.9841741e-08 -3019.173 0 Loop time of 1.94652 on 1 procs for 986 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 = -3018.91427205 -3019.17304528 -3019.17304528 Force two-norm initial, final = 37.3397 1.18391e-10 Force max component initial, final = 35.7331 6.63396e-11 Final line search alpha, max atom move = 1 6.63396e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3826 | 1.3826 | 1.3826 | 0.0 | 71.03 Neigh | 0.31877 | 0.31877 | 0.31877 | 0.0 | 16.38 Comm | 0.072272 | 0.072272 | 0.072272 | 0.0 | 3.71 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.05 Other | | 0.1715 | | | 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: 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 = 265 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308906 -3017.0715 -3017.0715 11362.163 -1401.5105 578.82136 34909.177 -3017.0715 0 309000 -3017.2926 -3017.2926 -569.6718 -303.90474 -511.65837 -893.4523 -3017.2926 0 309100 -3017.294 -3017.294 95.02242 143.02684 162.09058 -20.050163 -3017.294 0 309200 -3017.2941 -3017.2941 -86.81889 -125.47174 -52.195181 -82.789744 -3017.2941 0 309300 -3017.2941 -3017.2941 35.58382 19.952901 59.449392 27.349166 -3017.2941 0 309400 -3017.2941 -3017.2941 8.2055007 8.5821535 6.5982649 9.4360837 -3017.2941 0 309500 -3017.2941 -3017.2941 -0.074031249 -0.98986626 -0.43151543 1.1992879 -3017.2941 0 309600 -3017.2941 -3017.2941 0.96733039 2.0893096 0.16849404 0.64418757 -3017.2941 0 309700 -3017.2941 -3017.2941 -0.018665848 -0.0043204873 -0.049097797 -0.0025792599 -3017.2941 0 309800 -3017.2941 -3017.2941 -0.0031317219 -0.0031555621 -0.013704082 0.0074644784 -3017.2941 0 309872 -3017.2941 -3017.2941 -0.00204906 -0.0065704043 -0.0030715516 0.0034947758 -3017.2941 0 Loop time of 2.55508 on 1 procs for 966 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 = -3017.07145436 -3017.29408891 -3017.29408891 Force two-norm initial, final = 34.6489 7.84427e-06 Force max component initial, final = 33.1784 6.24853e-06 Final line search alpha, max atom move = 1 6.24853e-06 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7571 | 1.7571 | 1.7571 | 0.0 | 68.77 Neigh | 0.46646 | 0.46646 | 0.46646 | 0.0 | 18.26 Comm | 0.13969 | 0.13969 | 0.13969 | 0.0 | 5.47 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.04 Other | | 0.1906 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 279 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 : 309872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309872 -3015.4764 -3015.4764 10111.186 -1508.2552 698.63755 31143.175 -3015.4764 0 309900 -3015.6356 -3015.6356 -57.430728 -2587.7836 487.65265 1927.8388 -3015.6356 0 310000 -3015.6514 -3015.6514 -11.205233 74.481854 -183.16538 75.06783 -3015.6514 0 310100 -3015.6517 -3015.6517 8.9980315 -60.259507 -82.266089 169.51969 -3015.6517 0 310200 -3015.6517 -3015.6517 -0.75939041 8.7687695 -37.068634 26.021693 -3015.6517 0 310300 -3015.6517 -3015.6517 1.1423991 2.6533392 0.88678886 -0.11293059 -3015.6517 0 310400 -3015.6517 -3015.6517 -0.46993869 1.1655075 -2.7370037 0.16168013 -3015.6517 0 310500 -3015.6517 -3015.6517 0.31427113 -0.88534047 0.55046383 1.27769 -3015.6517 0 310600 -3015.6517 -3015.6517 0.0015783238 0.0060849872 0.0050034988 -0.0063535145 -3015.6517 0 310700 -3015.6517 -3015.6517 -0.0010720703 0.00069738202 -0.00016588223 -0.0037477108 -3015.6517 0 310800 -3015.6517 -3015.6517 -2.547935e-05 -1.4521496e-05 -4.1974246e-05 -1.9942309e-05 -3015.6517 0 310900 -3015.6517 -3015.6517 -1.4709436e-06 -1.6017729e-06 -1.9080091e-06 -9.0304882e-07 -3015.6517 0 310915 -3015.6517 -3015.6517 1.9323426e-08 1.0993392e-07 5.6084219e-08 -1.0804786e-07 -3015.6517 0 Loop time of 2.32262 on 1 procs for 1043 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 = -3015.47643047 -3015.65170388 -3015.65170388 Force two-norm initial, final = 30.8978 2.42825e-10 Force max component initial, final = 29.6149 1.04596e-10 Final line search alpha, max atom move = 1 1.04596e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.625 | 1.625 | 1.625 | 0.0 | 69.96 Neigh | 0.37504 | 0.37504 | 0.37504 | 0.0 | 16.15 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 4.80 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.05 Other | | 0.2097 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 283 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 : 310915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310915 -3014.1301 -3014.1301 8439.4709 -1893.7623 663.84903 26548.326 -3014.1301 0 311000 -3014.2558 -3014.2558 316.8732 890.39579 -70.594992 130.81878 -3014.2558 0 311100 -3014.2591 -3014.2591 -22.082718 -44.219169 -21.553981 -0.47500405 -3014.2591 0 311200 -3014.2591 -3014.2591 6.5872715 19.057722 6.8755715 -6.1714791 -3014.2591 0 311300 -3014.2592 -3014.2592 -8.6563791 1.8699068 -7.7617266 -20.077317 -3014.2592 0 311400 -3014.2592 -3014.2592 0.79496134 2.741979 2.8363732 -3.1934681 -3014.2592 0 311500 -3014.2592 -3014.2592 -0.69303117 0.27888894 -1.2517168 -1.1062656 -3014.2592 0 311600 -3014.2592 -3014.2592 -0.27119003 -0.31813602 -0.58351922 0.088085158 -3014.2592 0 311700 -3014.2592 -3014.2592 -0.048670396 -0.023282731 -0.081319288 -0.04140917 -3014.2592 0 311800 -3014.2592 -3014.2592 -0.00061718356 -0.0024273366 -0.00027445341 0.00085023933 -3014.2592 0 311900 -3014.2592 -3014.2592 2.4631195e-06 1.6791229e-06 3.3917039e-06 2.3185317e-06 -3014.2592 0 311981 -3014.2592 -3014.2592 -5.7132922e-08 -4.9377415e-08 -1.5143259e-07 2.9411237e-08 -3014.2592 0 Loop time of 2.26962 on 1 procs for 1066 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 = -3014.13012808 -3014.2591517 -3014.2591517 Force two-norm initial, final = 26.3717 2.93012e-10 Force max component initial, final = 25.2576 1.44124e-10 Final line search alpha, max atom move = 1 1.44124e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6307 | 1.6307 | 1.6307 | 0.0 | 71.85 Neigh | 0.31067 | 0.31067 | 0.31067 | 0.0 | 13.69 Comm | 0.089378 | 0.089378 | 0.089378 | 0.0 | 3.94 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.06 Other | | 0.2374 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 311981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311981 -3013.0249 -3013.0249 6841.0656 -1837.583 477.08903 21883.691 -3013.0249 0 312000 -3013.1027 -3013.1027 3997.1585 5987.3542 4964.624 1039.4972 -3013.1027 0 312100 -3013.1139 -3013.1139 -215.23511 -193.80368 137.71853 -589.62018 -3013.1139 0 312200 -3013.114 -3013.114 -16.892019 -34.459363 -43.112917 26.896224 -3013.114 0 312300 -3013.114 -3013.114 -5.1641973 -38.399984 22.86174 0.045651915 -3013.114 0 312400 -3013.114 -3013.114 -12.999843 -14.021848 -7.9814578 -16.996222 -3013.114 0 312500 -3013.114 -3013.114 0.51082828 0.55345003 -0.14885445 1.1278893 -3013.114 0 312600 -3013.114 -3013.114 0.4192319 0.54595711 0.43904315 0.27269544 -3013.114 0 312700 -3013.114 -3013.114 0.11438716 0.44356251 -0.14291007 0.042509037 -3013.114 0 312724 -3013.114 -3013.114 0.0024749334 0.15053838 -0.020146823 -0.12296676 -3013.114 0 Loop time of 1.69313 on 1 procs for 743 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 = -3013.02487148 -3013.11397365 -3013.11397365 Force two-norm initial, final = 21.7527 0.000270216 Force max component initial, final = 20.8284 0.000143335 Final line search alpha, max atom move = 1 0.000143335 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 66.51 Neigh | 0.32179 | 0.32179 | 0.32179 | 0.0 | 19.01 Comm | 0.077238 | 0.077238 | 0.077238 | 0.0 | 4.56 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.167 | | | 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: 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 = 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 : 312724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312724 -3012.1535 -3012.1535 5382.7996 -1586.0618 434.07488 17300.386 -3012.1535 0 312800 -3012.209 -3012.209 -538.06213 90.76898 292.33512 -1997.2905 -3012.209 0 312900 -3012.2098 -3012.2098 -30.506664 -2.8945623 -9.1825926 -79.442836 -3012.2098 0 313000 -3012.2098 -3012.2098 5.8288234 -22.082655 25.702561 13.866564 -3012.2098 0 313100 -3012.2098 -3012.2098 -2.416707 -0.32862818 1.69993 -8.6214228 -3012.2098 0 313200 -3012.2098 -3012.2098 -0.81429157 -0.7337908 -0.68650315 -1.0225808 -3012.2098 0 313300 -3012.2098 -3012.2098 -0.006566803 -0.062840607 0.065912131 -0.022771933 -3012.2098 0 313400 -3012.2098 -3012.2098 -0.02806012 -0.082487634 0.054605121 -0.056297847 -3012.2098 0 313500 -3012.2098 -3012.2098 -0.00094182865 -0.0024763 -0.00030113658 -4.8049399e-05 -3012.2098 0 313600 -3012.2098 -3012.2098 -1.5121043e-05 2.1327907e-06 -2.7657892e-05 -1.9838028e-05 -3012.2098 0 313679 -3012.2098 -3012.2098 -2.9094756e-08 -6.3502006e-08 2.0947489e-07 -2.3325715e-07 -3012.2098 0 Loop time of 2.10901 on 1 procs for 955 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 = -3012.15345069 -3012.20982932 -3012.20982932 Force two-norm initial, final = 17.2059 4.40647e-10 Force max component initial, final = 16.4719 2.22087e-10 Final line search alpha, max atom move = 1 2.22087e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5319 | 1.5319 | 1.5319 | 0.0 | 72.63 Neigh | 0.3064 | 0.3064 | 0.3064 | 0.0 | 14.53 Comm | 0.090075 | 0.090075 | 0.090075 | 0.0 | 4.27 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.05 Other | | 0.1793 | | | 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: 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 = 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 : 313679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313679 -3011.5062 -3011.5062 4035.285 -1194.3782 386.97187 12913.261 -3011.5062 0 313700 -3011.5344 -3011.5344 -1180.2697 -208.89141 -2597.2484 -734.66936 -3011.5344 0 313800 -3011.5377 -3011.5377 369.63794 256.62013 378.26676 474.02692 -3011.5377 0 313900 -3011.5378 -3011.5378 -14.874969 -13.879002 37.986997 -68.732903 -3011.5378 0 314000 -3011.5378 -3011.5378 20.463152 41.62472 15.988353 3.7763818 -3011.5378 0 314100 -3011.5378 -3011.5378 -6.5823835 -12.528474 -4.2884183 -2.9302586 -3011.5378 0 314200 -3011.5378 -3011.5378 -0.88918084 -1.9533765 -1.9014177 1.1872517 -3011.5378 0 314300 -3011.5378 -3011.5378 -0.10422541 -0.059540359 -0.076287097 -0.17684878 -3011.5378 0 314400 -3011.5378 -3011.5378 4.892101e-05 0.0011466551 -0.00040885829 -0.00059103382 -3011.5378 0 314435 -3011.5378 -3011.5378 -6.9116857e-06 2.6509548e-05 3.25738e-05 -7.9818405e-05 -3011.5378 0 Loop time of 1.99256 on 1 procs for 756 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 = -3011.50617124 -3011.53783812 -3011.53783812 Force two-norm initial, final = 12.8387 1.22968e-07 Force max component initial, final = 12.2984 7.60179e-08 Final line search alpha, max atom move = 1 7.60179e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4274 | 1.4274 | 1.4274 | 0.0 | 71.63 Neigh | 0.34709 | 0.34709 | 0.34709 | 0.0 | 17.42 Comm | 0.058709 | 0.058709 | 0.058709 | 0.0 | 2.95 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.04 Other | | 0.1583 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 314435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314435 -3011.075 -3011.075 2645.9031 -879.96374 226.81815 8590.8549 -3011.075 0 314500 -3011.0889 -3011.0889 39.615106 -20.610152 91.350133 48.105337 -3011.0889 0 314600 -3011.0892 -3011.0892 -40.238406 -127.2494 117.29358 -110.7594 -3011.0892 0 314700 -3011.0892 -3011.0892 1.649493 -0.84061902 3.4276623 2.3614358 -3011.0892 0 314800 -3011.0892 -3011.0892 -0.97196135 -1.1269072 -0.83832015 -0.95065668 -3011.0892 0 314900 -3011.0892 -3011.0892 -0.16369931 0.22337951 -0.44426588 -0.27021157 -3011.0892 0 315000 -3011.0892 -3011.0892 -0.31230845 0.2606379 -0.23746771 -0.96009553 -3011.0892 0 315100 -3011.0892 -3011.0892 -0.037606201 0.0052058741 -0.063252459 -0.054772017 -3011.0892 0 315121 -3011.0892 -3011.0892 0.10035622 0.16323451 0.13940192 -0.0015677725 -3011.0892 0 Loop time of 1.21016 on 1 procs for 686 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 = -3011.07500343 -3011.08919837 -3011.08919837 Force two-norm initial, final = 8.5453 0.000208988 Force max component initial, final = 8.18355 0.00015552 Final line search alpha, max atom move = 1 0.00015552 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88073 | 0.88073 | 0.88073 | 0.0 | 72.78 Neigh | 0.17164 | 0.17164 | 0.17164 | 0.0 | 14.18 Comm | 0.048181 | 0.048181 | 0.048181 | 0.0 | 3.98 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1087 | | | 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: 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 = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315121 -3010.854 -3010.854 1414.6317 -280.46935 95.581699 4428.7827 -3010.854 0 315200 -3010.8577 -3010.8577 181.01641 157.72913 181.12632 204.19378 -3010.8577 0 315300 -3010.8578 -3010.8578 13.714856 -0.031063659 9.74148 31.434151 -3010.8578 0 315400 -3010.8578 -3010.8578 0.31683718 -1.1773771 2.7073533 -0.57946462 -3010.8578 0 315500 -3010.8578 -3010.8578 -0.23563028 -0.33262609 -0.22263795 -0.15162681 -3010.8578 0 315600 -3010.8578 -3010.8578 0.019225406 0.069783216 0.02061435 -0.032721348 -3010.8578 0 315700 -3010.8578 -3010.8578 0.19175814 0.096013771 0.1026637 0.37659693 -3010.8578 0 315800 -3010.8578 -3010.8578 0.064565882 0.044502256 0.040692752 0.10850264 -3010.8578 0 315900 -3010.8578 -3010.8578 0.029567116 0.044139631 0.032093921 0.012467797 -3010.8578 0 316000 -3010.8578 -3010.8578 8.560154e-07 -6.4378499e-06 -2.7354426e-06 1.1741339e-05 -3010.8578 0 316084 -3010.8578 -3010.8578 -7.8474874e-07 -2.3698351e-06 -2.1306598e-06 2.1462487e-06 -3010.8578 0 Loop time of 2.4344 on 1 procs for 963 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 = -3010.85396322 -3010.85776765 -3010.85776765 Force two-norm initial, final = 4.38924 3.71404e-09 Force max component initial, final = 4.21942 2.25799e-09 Final line search alpha, max atom move = 1 2.25799e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8519 | 1.8519 | 1.8519 | 0.0 | 76.07 Neigh | 0.26144 | 0.26144 | 0.26144 | 0.0 | 10.74 Comm | 0.075577 | 0.075577 | 0.075577 | 0.0 | 3.10 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.05 Other | | 0.244 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 316084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316084 -3010.8426 -3010.8426 145.71861 58.222644 35.282714 343.65048 -3010.8426 0 316100 -3010.8426 -3010.8426 -30.62046 -0.26668017 36.110099 -127.7048 -3010.8426 0 316200 -3010.8426 -3010.8426 -0.39127671 1.0132259 0.089201958 -2.276258 -3010.8426 0 316300 -3010.8426 -3010.8426 -0.098064437 -0.14014679 -0.1510988 -0.0029477261 -3010.8426 0 316400 -3010.8426 -3010.8426 0.0088703329 0.036657869 -0.00066488787 -0.0093819826 -3010.8426 0 316500 -3010.8426 -3010.8426 -0.012164822 -0.010752421 -0.0068424056 -0.01889964 -3010.8426 0 316600 -3010.8426 -3010.8426 -2.7146679e-05 -2.6911097e-05 -3.2105094e-05 -2.2423846e-05 -3010.8426 0 316700 -3010.8426 -3010.8426 -2.7305921e-08 -5.2429943e-08 -7.207777e-08 4.2589949e-08 -3010.8426 0 316745 -3010.8426 -3010.8426 2.908465e-08 1.9008453e-07 2.1929857e-08 -1.2476044e-07 -3010.8426 0 Loop time of 1.16462 on 1 procs for 661 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.84258504 -3010.84260694 -3010.84260694 Force two-norm initial, final = 0.344729 3.50233e-10 Force max component initial, final = 0.327431 1.81114e-10 Final line search alpha, max atom move = 1 1.81114e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94176 | 0.94176 | 0.94176 | 0.0 | 80.86 Neigh | 0.054299 | 0.054299 | 0.054299 | 0.0 | 4.66 Comm | 0.043595 | 0.043595 | 0.043595 | 0.0 | 3.74 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.124 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316745 -3011.0388 -3011.0388 -1136.4379 313.92157 -65.356726 -3657.8786 -3011.0388 0 316800 -3011.0413 -3011.0413 -30.26225 -72.048468 6.6009404 -25.339222 -3011.0413 0 316900 -3011.0415 -3011.0415 -4.7554514 -26.956584 -28.480087 41.170317 -3011.0415 0 317000 -3011.0415 -3011.0415 -2.8083384 -7.3384407 8.4989226 -9.585497 -3011.0415 0 317100 -3011.0415 -3011.0415 0.6337184 1.0341004 0.66219745 0.20485729 -3011.0415 0 317200 -3011.0415 -3011.0415 0.10214139 -0.13966029 -0.19832478 0.64440924 -3011.0415 0 317300 -3011.0415 -3011.0415 -0.0058722223 -0.014601006 0.015707966 -0.018723627 -3011.0415 0 317400 -3011.0415 -3011.0415 -0.10057485 -0.10204273 -0.13408556 -0.06559627 -3011.0415 0 317424 -3011.0415 -3011.0415 0.0085560739 0.015536171 0.0044195526 0.005712498 -3011.0415 0 Loop time of 1.34539 on 1 procs for 679 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 = -3011.03875111 -3011.04145759 -3011.04145759 Force two-norm initial, final = 3.63162 2.19669e-05 Force max component initial, final = 3.48526 1.4802e-05 Final line search alpha, max atom move = 1 1.4802e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97234 | 0.97234 | 0.97234 | 0.0 | 72.27 Neigh | 0.1953 | 0.1953 | 0.1953 | 0.0 | 14.52 Comm | 0.052871 | 0.052871 | 0.052871 | 0.0 | 3.93 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.06 Other | | 0.1239 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317424 -3011.4449 -3011.4449 -2214.6115 835.11082 -28.431259 -7450.5139 -3011.4449 0 317500 -3011.4562 -3011.4562 -54.456938 305.88933 -268.00789 -201.25225 -3011.4562 0 317600 -3011.4565 -3011.4565 -6.6773183 -8.0139585 -3.0597289 -8.9582674 -3011.4565 0 317700 -3011.4565 -3011.4565 0.96747761 2.9721998 18.349825 -18.419592 -3011.4565 0 317800 -3011.4565 -3011.4565 -0.2506081 -0.64606399 -1.0738409 0.9680806 -3011.4565 0 317900 -3011.4565 -3011.4565 0.13894127 0.29817965 -0.39055444 0.5091986 -3011.4565 0 318000 -3011.4565 -3011.4565 0.10871322 0.41126248 0.29894411 -0.38406691 -3011.4565 0 318082 -3011.4565 -3011.4565 0.15982117 0.36920092 0.16648363 -0.056221031 -3011.4565 0 Loop time of 1.5537 on 1 procs for 658 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 = -3011.444905 -3011.45647073 -3011.45647073 Force two-norm initial, final = 7.41842 0.000395726 Force max component initial, final = 7.09846 0.000351705 Final line search alpha, max atom move = 1 0.000351705 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 66.50 Neigh | 0.29881 | 0.29881 | 0.29881 | 0.0 | 19.23 Comm | 0.052861 | 0.052861 | 0.052861 | 0.0 | 3.40 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.1678 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 178 Dangerous builds = 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 : 318082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318082 -3012.0668 -3012.0668 -3587.7137 921.04 -357.74078 -11326.44 -3012.0668 0 318100 -3012.0896 -3012.0896 345.52269 -14.729344 921.3335 129.96392 -3012.0896 0 318200 -3012.0938 -3012.0938 128.45279 226.63924 226.02659 -67.307456 -3012.0938 0 318300 -3012.0938 -3012.0938 5.7656491 10.826509 3.0021405 3.4682982 -3012.0938 0 318400 -3012.0938 -3012.0938 -5.6319516 -9.4219152 -8.4008171 0.92687758 -3012.0938 0 318500 -3012.0938 -3012.0938 2.7230933 2.9982569 3.4551886 1.7158344 -3012.0938 0 318600 -3012.0938 -3012.0938 0.59372995 1.296442 0.38162899 0.10311883 -3012.0938 0 318700 -3012.0938 -3012.0938 1.1397186 0.9462868 1.2190644 1.2538046 -3012.0938 0 318798 -3012.0938 -3012.0938 0.040200371 0.038436854 0.01619719 0.065967069 -3012.0938 0 Loop time of 1.50717 on 1 procs for 716 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 = -3012.06678327 -3012.0938285 -3012.0938285 Force two-norm initial, final = 11.2476 9.95126e-05 Force max component initial, final = 10.7898 6.28414e-05 Final line search alpha, max atom move = 1 6.28414e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 67.84 Neigh | 0.27979 | 0.27979 | 0.27979 | 0.0 | 18.56 Comm | 0.072831 | 0.072831 | 0.072831 | 0.0 | 4.83 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.06 Other | | 0.1311 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 190 Dangerous builds = 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 : 318798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318798 -3012.9122 -3012.9122 -4721.3051 1248.8837 -384.44084 -15028.358 -3012.9122 0 318800 -3012.9151 -3012.9151 -2418.154 -3651.2088 -3420.3067 -182.94651 -3012.9151 0 318900 -3012.9604 -3012.9604 -28.614617 -350.62397 211.37798 53.402138 -3012.9604 0 319000 -3012.9608 -3012.9608 52.813591 101.06538 5.1335222 52.241873 -3012.9608 0 319100 -3012.9608 -3012.9608 -1.43924 -3.5574954 -3.7260032 2.9657786 -3012.9608 0 319200 -3012.9608 -3012.9608 -0.21407443 -0.12111276 -0.2605715 -0.26053902 -3012.9608 0 319300 -3012.9608 -3012.9608 -0.0029738042 -0.0090107671 -0.0010030699 0.0010924243 -3012.9608 0 319400 -3012.9608 -3012.9608 -0.034229992 -0.032487891 -0.039957552 -0.030244534 -3012.9608 0 319500 -3012.9608 -3012.9608 -0.00050298994 -0.0013834694 0.00050403967 -0.00062954013 -3012.9608 0 319600 -3012.9608 -3012.9608 1.212252e-06 9.0700348e-07 1.3486782e-06 1.3810744e-06 -3012.9608 0 319659 -3012.9608 -3012.9608 -5.9355583e-08 7.884812e-08 -3.5199943e-07 9.5084559e-08 -3012.9608 0 Loop time of 1.86095 on 1 procs for 861 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 = -3012.91216376 -3012.96078333 -3012.96078333 Force two-norm initial, final = 14.926 4.61974e-10 Force max component initial, final = 14.3134 3.3517e-10 Final line search alpha, max atom move = 1 3.3517e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3829 | 1.3829 | 1.3829 | 0.0 | 74.31 Neigh | 0.22517 | 0.22517 | 0.22517 | 0.0 | 12.10 Comm | 0.079479 | 0.079479 | 0.079479 | 0.0 | 4.27 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.05 Other | | 0.1722 | | | 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: 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 = 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 : 319659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319659 -3013.9895 -3013.9895 -5948.5538 1379.641 -544.63526 -18680.667 -3013.9895 0 319700 -3014.0614 -3014.0614 1227.2903 -3214.1384 3330.2741 3565.7352 -3014.0614 0 319800 -3014.0659 -3014.0659 -229.48559 188.53659 -280.49928 -596.49409 -3014.0659 0 319900 -3014.0661 -3014.0661 39.726534 33.376017 72.888239 12.915344 -3014.0661 0 320000 -3014.0661 -3014.0661 -15.125883 31.348352 -65.118382 -11.60762 -3014.0661 0 320100 -3014.0661 -3014.0661 0.64453375 10.286128 0.78553482 -9.1380619 -3014.0661 0 320200 -3014.0661 -3014.0661 2.9852752 -5.9583075 9.857812 5.0563211 -3014.0661 0 320300 -3014.0661 -3014.0661 0.096594104 0.3825426 0.033450644 -0.12621093 -3014.0661 0 320400 -3014.0661 -3014.0661 0.40303399 0.46499696 0.38243506 0.36166996 -3014.0661 0 320500 -3014.0661 -3014.0661 -0.072133812 -0.062670059 0.014079466 -0.16781084 -3014.0661 0 320600 -3014.0661 -3014.0661 -0.0017978574 -0.0014431232 0.0057258318 -0.009676281 -3014.0661 0 320700 -3014.0661 -3014.0661 0.00076491397 0.0054460772 -0.0015730544 -0.0015782809 -3014.0661 0 320800 -3014.0661 -3014.0661 -4.5890259e-05 -4.114268e-05 -3.6018096e-05 -6.051e-05 -3014.0661 0 320854 -3014.0661 -3014.0661 3.5007121e-07 2.1669746e-07 4.5265674e-07 3.8085943e-07 -3014.0661 0 Loop time of 2.53619 on 1 procs for 1195 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 = -3013.98945072 -3014.06608761 -3014.06608761 Force two-norm initial, final = 18.545 8.65847e-10 Force max component initial, final = 17.787 4.3087e-10 Final line search alpha, max atom move = 1 4.3087e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8011 | 1.8011 | 1.8011 | 0.0 | 71.02 Neigh | 0.40319 | 0.40319 | 0.40319 | 0.0 | 15.90 Comm | 0.095101 | 0.095101 | 0.095101 | 0.0 | 3.75 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.05 Other | | 0.2351 | | | 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: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 328 Dangerous builds = 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 : 320854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320854 -3015.3084 -3015.3084 -6979.9476 1566.8688 -497.78519 -22008.926 -3015.3084 0 320900 -3015.4131 -3015.4131 -1.5963723 460.07378 -136.32901 -328.53389 -3015.4131 0 321000 -3015.418 -3015.418 216.88536 237.35155 200.41725 212.88729 -3015.418 0 321100 -3015.4181 -3015.4181 1.912247 16.239195 0.37383755 -10.876292 -3015.4181 0 321200 -3015.4181 -3015.4181 -18.32384 -26.162806 -32.142078 3.3333644 -3015.4181 0 321300 -3015.4181 -3015.4181 2.0198825 9.3752388 -4.4817987 1.1662075 -3015.4181 0 321400 -3015.4181 -3015.4181 -0.25351708 1.2039374 -1.9165325 -0.047956127 -3015.4181 0 321461 -3015.4181 -3015.4181 0.15102965 0.85411978 -0.26624146 -0.13478936 -3015.4181 0 Loop time of 1.31789 on 1 procs for 607 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 = -3015.30841185 -3015.4180901 -3015.4180901 Force two-norm initial, final = 21.858 0.000912796 Force max component initial, final = 20.9488 0.00081261 Final line search alpha, max atom move = 1 0.00081261 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8504 | 0.8504 | 0.8504 | 0.0 | 64.53 Neigh | 0.29974 | 0.29974 | 0.29974 | 0.0 | 22.74 Comm | 0.054709 | 0.054709 | 0.054709 | 0.0 | 4.15 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.05 Other | | 0.1122 | | | 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: 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 = 244 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 : 321461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321461 -3016.8716 -3016.8716 -8244.8405 1290.6949 -642.61991 -25382.597 -3016.8716 0 321500 -3017.0076 -3017.0076 -1066.1097 -1263.3729 -413.5433 -1521.413 -3017.0076 0 321600 -3017.0195 -3017.0195 70.386931 72.978062 77.175817 61.006914 -3017.0195 0 321700 -3017.0197 -3017.0197 -11.624334 1.788572 -14.990896 -21.670678 -3017.0197 0 321800 -3017.0197 -3017.0197 12.810687 28.690727 5.4548871 4.2864486 -3017.0197 0 321900 -3017.0197 -3017.0197 -0.19560546 -0.49084283 0.42424784 -0.52022139 -3017.0197 0 322000 -3017.0197 -3017.0197 -0.00051261536 0.0018361276 -0.00090833816 -0.0024656355 -3017.0197 0 322100 -3017.0197 -3017.0197 -3.0072648e-05 -5.2295976e-06 -2.3765052e-05 -6.1223295e-05 -3017.0197 0 322200 -3017.0197 -3017.0197 3.4110535e-07 5.8880771e-07 1.3293491e-07 3.0157344e-07 -3017.0197 0 322247 -3017.0197 -3017.0197 2.6720787e-07 1.6252651e-07 3.9377716e-07 2.4531993e-07 -3017.0197 0 Loop time of 1.55564 on 1 procs for 786 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 = -3016.87158465 -3017.01970652 -3017.01970652 Force two-norm initial, final = 25.18 5.76645e-10 Force max component initial, final = 24.1502 3.74503e-10 Final line search alpha, max atom move = 1 3.74503e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 71.30 Neigh | 0.23836 | 0.23836 | 0.23836 | 0.0 | 15.32 Comm | 0.062772 | 0.062772 | 0.062772 | 0.0 | 4.04 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1442 | | | 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: 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 = 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 : 322247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322247 -3018.6724 -3018.6724 -9329.4753 1084.1511 -571.33719 -28501.24 -3018.6724 0 322300 -3018.8525 -3018.8525 394.9886 671.15954 -379.98729 893.79355 -3018.8525 0 322400 -3018.8605 -3018.8605 -20.632349 -40.260465 -39.867859 18.231278 -3018.8605 0 322500 -3018.8606 -3018.8606 -4.3475606 -9.9299662 2.337524 -5.4502395 -3018.8606 0 322600 -3018.8606 -3018.8606 0.6841286 0.47922555 -3.0982081 4.6713683 -3018.8606 0 322700 -3018.8606 -3018.8606 -1.775114 2.3043353 -4.8575933 -2.7720841 -3018.8606 0 322800 -3018.8606 -3018.8606 0.83625213 2.2264635 -0.73793702 1.0202299 -3018.8606 0 322862 -3018.8606 -3018.8606 -0.16528284 -0.24037478 0.28476891 -0.54024266 -3018.8606 0 Loop time of 1.33116 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 = -3018.67237671 -3018.86057403 -3018.86057403 Force two-norm initial, final = 28.2444 0.000704261 Force max component initial, final = 27.1048 0.000513786 Final line search alpha, max atom move = 1 0.000513786 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83913 | 0.83913 | 0.83913 | 0.0 | 63.04 Neigh | 0.32261 | 0.32261 | 0.32261 | 0.0 | 24.24 Comm | 0.056977 | 0.056977 | 0.056977 | 0.0 | 4.28 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.1116 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 322862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322862 -3020.6809 -3020.6809 -9950.5684 684.15238 -353.47377 -30182.384 -3020.6809 0 322900 -3020.8867 -3020.8867 -3197.0446 -382.00631 -56.633048 -9152.4945 -3020.8867 0 323000 -3020.8999 -3020.8999 -55.152629 -0.93102178 38.578385 -203.10525 -3020.8999 0 323100 -3020.9001 -3020.9001 -37.249747 -89.867939 -0.24645681 -21.634846 -3020.9001 0 323200 -3020.9001 -3020.9001 -25.312684 -46.314383 3.3113976 -32.935067 -3020.9001 0 323300 -3020.9001 -3020.9001 2.4854547 1.834472 -21.698314 27.320206 -3020.9001 0 323400 -3020.9001 -3020.9001 -3.8620556 -5.6403674 -5.2230961 -0.72270327 -3020.9001 0 323500 -3020.9001 -3020.9001 2.2819138 3.9849644 -0.75308464 3.6138617 -3020.9001 0 323600 -3020.9001 -3020.9001 0.026495018 0.032949337 0.029608355 0.016927362 -3020.9001 0 323700 -3020.9001 -3020.9001 0.00018037655 0.00094038559 0.00018715173 -0.00058640767 -3020.9001 0 323800 -3020.9001 -3020.9001 1.2052827e-06 2.8803872e-06 -4.513559e-07 1.1868167e-06 -3020.9001 0 323830 -3020.9001 -3020.9001 3.2355408e-07 1.0817368e-06 5.1005273e-07 -6.2112733e-07 -3020.9001 0 Loop time of 1.99043 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.68088635 -3020.90009745 -3020.90009745 Force two-norm initial, final = 29.9388 1.85754e-09 Force max component initial, final = 28.6885 1.02753e-09 Final line search alpha, max atom move = 1 1.02753e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 67.14 Neigh | 0.39116 | 0.39116 | 0.39116 | 0.0 | 19.65 Comm | 0.082401 | 0.082401 | 0.082401 | 0.0 | 4.14 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.06 Other | | 0.1791 | | | 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: 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 = 326 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 : 323830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323830 -3022.8155 -3022.8155 -10366.278 13.640473 -213.70484 -30898.768 -3022.8155 0 323900 -3023.0436 -3023.0436 -1081.9328 -2453.4134 -241.59688 -550.78815 -3023.0436 0 324000 -3023.0499 -3023.0499 -134.5491 -235.5276 74.878001 -242.99772 -3023.0499 0 324100 -3023.05 -3023.05 -13.372282 -36.274415 -0.26517685 -3.5772533 -3023.05 0 324200 -3023.05 -3023.05 -10.102387 -6.3772621 -7.6250782 -16.30482 -3023.05 0 324300 -3023.05 -3023.05 -4.701533 0.56268264 -17.870353 3.2030717 -3023.05 0 324400 -3023.05 -3023.05 1.3296201 0.22805854 4.2816342 -0.52083243 -3023.05 0 324500 -3023.05 -3023.05 -0.04868547 -0.23053786 -0.18532029 0.26980174 -3023.05 0 324600 -3023.05 -3023.05 0.069047992 0.027558023 0.091102759 0.088483195 -3023.05 0 324683 -3023.05 -3023.05 -0.0012406244 -0.0011185014 -0.0012639315 -0.0013394402 -3023.05 0 Loop time of 1.83726 on 1 procs for 853 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 = -3022.81551267 -3023.04998821 -3023.04998821 Force two-norm initial, final = 30.662 2.16752e-06 Force max component initial, final = 29.3534 1.27254e-06 Final line search alpha, max atom move = 1 1.27254e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.272 | 1.272 | 1.272 | 0.0 | 69.24 Neigh | 0.31867 | 0.31867 | 0.31867 | 0.0 | 17.34 Comm | 0.08421 | 0.08421 | 0.08421 | 0.0 | 4.58 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.06 Other | | 0.1611 | | | 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: 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 = 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 : 324683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324683 -3024.9354 -3024.9354 -10135.774 -1108.4513 366.59911 -29665.469 -3024.9354 0 324700 -3025.1192 -3025.1192 -666.48366 -203.53182 511.15022 -2307.0694 -3025.1192 0 324800 -3025.1517 -3025.1517 -120.42226 338.83655 -476.40802 -223.6953 -3025.1517 0 324900 -3025.1535 -3025.1535 22.804045 67.5559 5.7718254 -4.9155904 -3025.1535 0 325000 -3025.1535 -3025.1535 -97.208935 -160.44655 -24.460783 -106.71947 -3025.1535 0 325100 -3025.1535 -3025.1535 -0.99572843 -1.4944837 -1.216916 -0.27578564 -3025.1535 0 325200 -3025.1535 -3025.1535 0.55994112 0.064427365 0.83050799 0.78488801 -3025.1535 0 325300 -3025.1535 -3025.1535 -0.11929467 0.14994274 -0.39906741 -0.10875935 -3025.1535 0 325400 -3025.1535 -3025.1535 -0.2384729 -0.087830344 -0.35842285 -0.26916551 -3025.1535 0 325500 -3025.1535 -3025.1535 0.00055012184 0.00030046343 0.00051787847 0.00083202361 -3025.1535 0 325600 -3025.1535 -3025.1535 2.1724594e-05 2.4665693e-05 2.677549e-05 1.3732601e-05 -3025.1535 0 325700 -3025.1535 -3025.1535 3.6711593e-07 -9.4186093e-07 -8.4776431e-07 2.890973e-06 -3025.1535 0 325800 -3025.1535 -3025.1535 -1.7595465e-08 -2.935542e-08 -1.0871142e-08 -1.2559832e-08 -3025.1535 0 325837 -3025.1535 -3025.1535 -5.8437268e-08 -5.5913686e-08 -1.5763275e-07 3.8234635e-08 -3025.1535 0 Loop time of 2.88739 on 1 procs for 1154 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.93541688 -3025.15352641 -3025.15352641 Force two-norm initial, final = 29.473 1.66586e-10 Force max component initial, final = 28.1664 1.49596e-10 Final line search alpha, max atom move = 1 1.49596e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.04 | 2.04 | 2.04 | 0.0 | 70.65 Neigh | 0.46288 | 0.46288 | 0.46288 | 0.0 | 16.03 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 4.40 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.04 Other | | 0.256 | | | 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: 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 = 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 : 325837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325837 -3026.8133 -3026.8133 -8973.6251 -2460.1264 1132.865 -25593.614 -3026.8133 0 325900 -3026.9672 -3026.9672 -2152.8475 -3851.0648 -2767.4779 160.00023 -3026.9672 0 326000 -3026.974 -3026.974 -264.88501 -248.57587 -203.36712 -342.71204 -3026.974 0 326100 -3026.9742 -3026.9742 -17.534901 -18.942534 -7.1112591 -26.55091 -3026.9742 0 326200 -3026.9742 -3026.9742 -6.2140282 -2.3623767 -23.295352 7.0156445 -3026.9742 0 326300 -3026.9742 -3026.9742 0.049517555 0.27706668 0.081396854 -0.20991086 -3026.9742 0 326400 -3026.9742 -3026.9742 -0.41705682 -0.55373391 -0.26166772 -0.43576885 -3026.9742 0 326500 -3026.9742 -3026.9742 -0.0010565869 -0.0031192838 0.0060104027 -0.0060608796 -3026.9742 0 326600 -3026.9742 -3026.9742 1.0768408e-05 0.0001434504 -0.00016898836 5.7843183e-05 -3026.9742 0 326644 -3026.9742 -3026.9742 2.3514149e-07 3.4783661e-07 5.8312786e-07 -2.2553999e-07 -3026.9742 0 Loop time of 2.08787 on 1 procs for 807 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 = -3026.81333949 -3026.97417112 -3026.97417112 Force two-norm initial, final = 25.544 7.20385e-10 Force max component initial, final = 24.2879 5.53137e-10 Final line search alpha, max atom move = 1 5.53137e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6019 | 1.6019 | 1.6019 | 0.0 | 76.72 Neigh | 0.23589 | 0.23589 | 0.23589 | 0.0 | 11.30 Comm | 0.077401 | 0.077401 | 0.077401 | 0.0 | 3.71 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.05 Other | | 0.1715 | | | 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: 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 = 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 : 326644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326644 -3028.1565 -3028.1565 -6188.1741 -3534.1485 2493.6677 -17524.042 -3028.1565 0 326700 -3028.2296 -3028.2296 208.89669 404.39965 166.73845 55.551974 -3028.2296 0 326800 -3028.2322 -3028.2322 -2.0617907 4.5596563 73.048157 -83.793185 -3028.2322 0 326900 -3028.2322 -3028.2322 -4.938727 -2.8960145 -13.605327 1.6851609 -3028.2322 0 327000 -3028.2323 -3028.2323 -2.7733239 -2.568267 -5.2073734 -0.54433129 -3028.2323 0 327100 -3028.2323 -3028.2323 0.20905024 -1.8837959 1.9909892 0.51995746 -3028.2323 0 327200 -3028.2323 -3028.2323 0.34079088 0.20618228 0.54703446 0.2691559 -3028.2323 0 327300 -3028.2323 -3028.2323 0.17424916 0.022482665 0.29692738 0.20333745 -3028.2323 0 327304 -3028.2323 -3028.2323 0.37169659 0.2668532 0.56298334 0.28525322 -3028.2323 0 Loop time of 1.78173 on 1 procs for 660 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 = -3028.15649109 -3028.2322578 -3028.2322578 Force two-norm initial, final = 17.9088 0.000819404 Force max component initial, final = 16.6229 0.000533848 Final line search alpha, max atom move = 1 0.000533848 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 62.92 Neigh | 0.40593 | 0.40593 | 0.40593 | 0.0 | 22.78 Comm | 0.070257 | 0.070257 | 0.070257 | 0.0 | 3.94 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.1835 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 252 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327304 -3028.7111 -3028.7111 -2573.0541 -4798.1815 3953.1921 -6874.1731 -3028.7111 0 327400 -3028.7227 -3028.7227 -107.92057 -221.01967 49.560298 -152.30234 -3028.7227 0 327500 -3028.7228 -3028.7228 4.551164 -7.3163405 15.493678 5.4761547 -3028.7228 0 327600 -3028.7228 -3028.7228 -8.9014923 12.620052 -39.957495 0.63296536 -3028.7228 0 327700 -3028.7228 -3028.7228 0.78867012 2.458753 -1.1733664 1.0806237 -3028.7228 0 327800 -3028.7228 -3028.7228 0.24909054 0.0089781986 0.14779113 0.59050231 -3028.7228 0 327900 -3028.7228 -3028.7228 0.015107345 0.0064062737 0.010532315 0.028383445 -3028.7228 0 328000 -3028.7228 -3028.7228 0.030521199 -0.017390619 0.051507961 0.057446256 -3028.7228 0 328100 -3028.7228 -3028.7228 -0.0031217269 -0.0035819378 -0.0025318986 -0.0032513442 -3028.7228 0 328200 -3028.7228 -3028.7228 1.1715595e-08 -1.4482883e-06 2.1185785e-06 -6.3514342e-07 -3028.7228 0 328215 -3028.7228 -3028.7228 3.8707804e-07 1.2197054e-06 -3.256401e-07 2.6716877e-07 -3028.7228 0 Loop time of 1.88442 on 1 procs for 911 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 = -3028.71111562 -3028.72278097 -3028.72278097 Force two-norm initial, final = 9.03168 1.53286e-09 Force max component initial, final = 6.51887 1.15666e-09 Final line search alpha, max atom move = 1 1.15666e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3302 | 1.3302 | 1.3302 | 0.0 | 70.59 Neigh | 0.24473 | 0.24473 | 0.24473 | 0.0 | 12.99 Comm | 0.070022 | 0.070022 | 0.070022 | 0.0 | 3.72 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.06 Other | | 0.2382 | | | 12.64 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: 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 = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328215 -3028.4275 -3028.4275 1433.1678 -5270.9274 5026.6052 4543.8257 -3028.4275 0 328300 -3028.4329 -3028.4329 23.829039 24.299702 40.360731 6.826686 -3028.4329 0 328400 -3028.433 -3028.433 2.3443956 2.7818568 3.1075848 1.1437452 -3028.433 0 328500 -3028.433 -3028.433 -8.4044509 -22.986785 -9.502751 7.2761834 -3028.433 0 328600 -3028.433 -3028.433 -0.14397719 0.50927119 -0.10154824 -0.83965451 -3028.433 0 328700 -3028.433 -3028.433 -0.15090473 -0.83072091 0.32333171 0.054675002 -3028.433 0 328800 -3028.433 -3028.433 0.20932554 0.10883006 0.21344619 0.30570036 -3028.433 0 328900 -3028.433 -3028.433 -0.028095718 -0.03695528 -0.071921589 0.024589714 -3028.433 0 329000 -3028.433 -3028.433 0.00012745325 1.6499159e-05 7.9576669e-05 0.00028628393 -3028.433 0 329100 -3028.433 -3028.433 1.7553489e-06 1.9715794e-06 4.8028959e-07 2.8141779e-06 -3028.433 0 329153 -3028.433 -3028.433 -6.9827089e-08 -5.6597061e-08 5.825006e-09 -1.5870921e-07 -3028.433 0 Loop time of 2.20164 on 1 procs for 938 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 = -3028.42752731 -3028.4330121 -3028.4330121 Force two-norm initial, final = 8.25465 2.74402e-10 Force max component initial, final = 4.99795 1.50485e-10 Final line search alpha, max atom move = 1 1.50485e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5913 | 1.5913 | 1.5913 | 0.0 | 72.28 Neigh | 0.26352 | 0.26352 | 0.26352 | 0.0 | 11.97 Comm | 0.079809 | 0.079809 | 0.079809 | 0.0 | 3.62 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.05 Other | | 0.2657 | | | 12.07 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: 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 = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329153 -3027.5015 -3027.5015 4644.8763 -5584.1047 5751.2919 13767.442 -3027.5015 0 329200 -3027.5424 -3027.5424 -534.21385 -500.27818 110.07004 -1212.4334 -3027.5424 0 329300 -3027.5439 -3027.5439 -30.344603 -71.241449 -65.686722 45.894361 -3027.5439 0 329400 -3027.5439 -3027.5439 -2.8921003 -2.9058901 -3.5131991 -2.2572117 -3027.5439 0 329500 -3027.544 -3027.544 9.5704967 17.796696 -17.145834 28.060627 -3027.544 0 329600 -3027.544 -3027.544 0.15559236 1.7311101 0.47317751 -1.7375105 -3027.544 0 329700 -3027.544 -3027.544 0.57965121 -0.14701524 1.5318719 0.35409695 -3027.544 0 329800 -3027.544 -3027.544 -0.064057213 0.19488684 -0.89063743 0.50357895 -3027.544 0 329900 -3027.544 -3027.544 0.021323191 -0.0009953454 0.039712641 0.025252276 -3027.544 0 330000 -3027.544 -3027.544 0.0050657355 0.005773533 0.0046353463 0.0047883272 -3027.544 0 330100 -3027.544 -3027.544 0.001043507 0.0010295975 0.00095878419 0.0011421394 -3027.544 0 330140 -3027.544 -3027.544 2.4279741e-05 2.3804577e-05 1.995886e-05 2.9075785e-05 -3027.544 0 Loop time of 1.74578 on 1 procs for 987 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 = -3027.50149879 -3027.54395126 -3027.54395126 Force two-norm initial, final = 15.6771 7.68319e-08 Force max component initial, final = 13.0552 2.75699e-08 Final line search alpha, max atom move = 1 2.75699e-08 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 75.17 Neigh | 0.17269 | 0.17269 | 0.17269 | 0.0 | 9.89 Comm | 0.062463 | 0.062463 | 0.062463 | 0.0 | 3.58 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.197 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330140 -3026.3864 -3026.3864 6087.9237 1266.4001 -117.55748 17114.928 -3026.3864 0 330200 -3026.4462 -3026.4462 -1380.5674 -719.47693 -3060.4797 -361.74547 -3026.4462 0 330300 -3026.4484 -3026.4484 -33.321904 -83.914015 -64.856499 48.804802 -3026.4484 0 330400 -3026.4484 -3026.4484 -27.022712 -2.5465406 -47.05223 -31.469367 -3026.4484 0 330500 -3026.4484 -3026.4484 6.7491695 9.9272193 4.971492 5.3487972 -3026.4484 0 330600 -3026.4484 -3026.4484 -0.076527491 -0.52161607 0.12505583 0.16697776 -3026.4484 0 330695 -3026.4484 -3026.4484 0.10273419 -0.24963694 0.24401355 0.31382595 -3026.4484 0 Loop time of 1.16321 on 1 procs for 555 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 = -3026.38639403 -3026.44844801 -3026.44844801 Force two-norm initial, final = 17.0693 0.000454414 Force max component initial, final = 16.2326 0.000297631 Final line search alpha, max atom move = 1 0.000297631 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76873 | 0.76873 | 0.76873 | 0.0 | 66.09 Neigh | 0.2469 | 0.2469 | 0.2469 | 0.0 | 21.23 Comm | 0.045305 | 0.045305 | 0.045305 | 0.0 | 3.89 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.1015 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 230 Dangerous builds = 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 : 330695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330695 -3025.002 -3025.002 7590.9054 -4412.2597 5119.3568 22065.619 -3025.002 0 330700 -3025.0645 -3025.0645 -14219.744 -18031.945 -6758.1028 -17869.185 -3025.0645 0 330800 -3025.101 -3025.101 44.522013 -32.324545 157.29738 8.5932071 -3025.101 0 330900 -3025.1013 -3025.1013 6.6483851 4.975887 8.5538874 6.415381 -3025.1013 0 331000 -3025.1013 -3025.1013 -4.2328633 -6.83125 5.0438391 -10.911179 -3025.1013 0 331100 -3025.1013 -3025.1013 1.3526591 0.86806706 1.6480085 1.5419016 -3025.1013 0 331200 -3025.1013 -3025.1013 -0.62390933 -0.056113412 -0.63596791 -1.1796467 -3025.1013 0 331300 -3025.1013 -3025.1013 0.1476682 0.071314945 0.24731141 0.12437824 -3025.1013 0 331400 -3025.1013 -3025.1013 3.5630016e-06 6.2811512e-05 9.6738789e-06 -6.1796386e-05 -3025.1013 0 331500 -3025.1013 -3025.1013 5.0951659e-06 4.0314445e-06 3.0279662e-06 8.2260869e-06 -3025.1013 0 331595 -3025.1013 -3025.1013 -6.9713658e-08 -1.0996426e-07 -4.3999315e-08 -5.5177399e-08 -3025.1013 0 Loop time of 1.80623 on 1 procs for 900 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 = -3025.00197537 -3025.101307 -3025.101307 Force two-norm initial, final = 22.85 1.60017e-10 Force max component initial, final = 20.9333 1.04371e-10 Final line search alpha, max atom move = 1 1.04371e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 70.66 Neigh | 0.29599 | 0.29599 | 0.29599 | 0.0 | 16.39 Comm | 0.064183 | 0.064183 | 0.064183 | 0.0 | 3.55 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.05 Other | | 0.1685 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 331595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331595 -3023.6074 -3023.6074 7900.1921 -4050.1467 4674.8068 23075.916 -3023.6074 0 331600 -3023.6742 -3023.6742 -14871.327 -17704.973 -8099.8929 -18809.116 -3023.6742 0 331700 -3023.7133 -3023.7133 147.6044 36.69305 407.67758 -1.5574275 -3023.7133 0 331800 -3023.7138 -3023.7138 -19.23836 -1.529804 -96.805921 40.620646 -3023.7138 0 331900 -3023.7138 -3023.7138 0.6894026 -7.1480886 0.45485333 8.761443 -3023.7138 0 332000 -3023.7138 -3023.7138 0.46448809 2.2647253 2.6391634 -3.5104244 -3023.7138 0 332100 -3023.7138 -3023.7138 0.39066827 0.56909421 1.3602776 -0.757367 -3023.7138 0 332200 -3023.7138 -3023.7138 0.040419242 -0.02814647 -0.074830415 0.22423461 -3023.7138 0 332300 -3023.7138 -3023.7138 -0.33336104 -0.45485423 -0.27510194 -0.27012693 -3023.7138 0 332400 -3023.7138 -3023.7138 0.013805601 0.030685281 0.030264482 -0.019532961 -3023.7138 0 332500 -3023.7138 -3023.7138 -0.23297945 -0.33555275 -0.21606446 -0.14732114 -3023.7138 0 332600 -3023.7138 -3023.7138 -0.0091042396 -0.0075989002 -0.046159799 0.02644598 -3023.7138 0 332700 -3023.7138 -3023.7138 0.0055501184 0.009842387 0.0094085957 -0.0026006276 -3023.7138 0 332800 -3023.7138 -3023.7138 0.00018992472 0.00036523546 6.6608453e-05 0.00013793023 -3023.7138 0 332900 -3023.7138 -3023.7138 1.9901883e-06 3.968117e-06 -1.617328e-06 3.6197757e-06 -3023.7138 0 332997 -3023.7138 -3023.7138 -1.0521729e-08 -2.4077471e-08 1.2812023e-08 -2.029974e-08 -3023.7138 0 Loop time of 2.99129 on 1 procs for 1402 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 = -3023.60739755 -3023.7137751 -3023.7137751 Force two-norm initial, final = 23.6638 7.00774e-11 Force max component initial, final = 21.8987 2.28598e-11 Final line search alpha, max atom move = 1 2.28598e-11 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3102 | 2.3102 | 2.3102 | 0.0 | 77.23 Neigh | 0.302 | 0.302 | 0.302 | 0.0 | 10.10 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 3.47 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.05 Other | | 0.2733 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 245 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 : 332997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332997 -3022.3355 -3022.3355 7328.7257 -3588.0144 4052.0254 21522.166 -3022.3355 0 333000 -3022.3491 -3022.3491 8522.7971 4064.7361 759.1215 20744.534 -3022.3491 0 333100 -3022.4274 -3022.4274 101.31948 796.97356 -237.94819 -255.06692 -3022.4274 0 333200 -3022.4276 -3022.4276 -8.2930517 -0.65814122 -15.312503 -8.9085112 -3022.4276 0 333300 -3022.4276 -3022.4276 1.2574377 -2.8158045 4.4293398 2.1587776 -3022.4276 0 333400 -3022.4277 -3022.4277 1.3542382 6.2536963 5.7568466 -7.9478282 -3022.4277 0 333500 -3022.4277 -3022.4277 0.89098607 3.4999393 1.0500423 -1.8770234 -3022.4277 0 333600 -3022.4277 -3022.4277 -0.18180953 -0.64612864 0.16552275 -0.064822713 -3022.4277 0 333700 -3022.4277 -3022.4277 -0.041946461 -0.031364887 -0.085046026 -0.00942847 -3022.4277 0 333720 -3022.4277 -3022.4277 0.0001001488 0.15838079 0.067174558 -0.2252549 -3022.4277 0 Loop time of 1.78907 on 1 procs for 723 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 = -3022.33546317 -3022.42765128 -3022.42765128 Force two-norm initial, final = 21.9868 0.000278858 Force max component initial, final = 20.4311 0.000213827 Final line search alpha, max atom move = 1 0.000213827 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 66.31 Neigh | 0.36742 | 0.36742 | 0.36742 | 0.0 | 20.54 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 5.66 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.1329 | | | 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: 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 = 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 : 333720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333720 -3021.2518 -3021.2518 6343.2631 -2912.3001 3319.5143 18622.575 -3021.2518 0 333800 -3021.3196 -3021.3196 1268.5359 390.6681 2411.0082 1003.9314 -3021.3196 0 333900 -3021.3207 -3021.3207 92.638521 -28.279789 342.91791 -36.722561 -3021.3207 0 334000 -3021.3207 -3021.3207 1.322347 1.6381447 0.11238049 2.2165159 -3021.3207 0 334100 -3021.3207 -3021.3207 0.067611692 -15.503182 -1.0842427 16.79026 -3021.3207 0 334200 -3021.3207 -3021.3207 0.27087042 3.3467516 -1.1696552 -1.3644851 -3021.3207 0 334276 -3021.3207 -3021.3207 0.15622306 0.13147894 0.032260608 0.30492962 -3021.3207 0 Loop time of 1.79229 on 1 procs for 556 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 = -3021.25178035 -3021.32070859 -3021.32070859 Force two-norm initial, final = 18.9588 0.000378487 Force max component initial, final = 17.6842 0.000289556 Final line search alpha, max atom move = 1 0.000289556 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 63.90 Neigh | 0.37069 | 0.37069 | 0.37069 | 0.0 | 20.68 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 7.22 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.1461 | | | 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: 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 = 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 : 334276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334276 -3020.3912 -3020.3912 4991.2006 -2260.7753 2490.5141 14743.863 -3020.3912 0 334300 -3020.4313 -3020.4313 90.914627 -364.32034 158.24832 478.81591 -3020.4313 0 334400 -3020.4356 -3020.4356 -20.758948 -9.8900668 -27.037623 -25.349153 -3020.4356 0 334500 -3020.4357 -3020.4357 -3.6443835 32.619735 -47.317447 3.7645612 -3020.4357 0 334600 -3020.4357 -3020.4357 -3.516297 -5.4590767 -3.7582438 -1.3315703 -3020.4357 0 334700 -3020.4357 -3020.4357 2.2794321 3.4424439 1.523755 1.8720973 -3020.4357 0 334800 -3020.4357 -3020.4357 -2.9016776 7.6361126 -7.0098388 -9.3313067 -3020.4357 0 334900 -3020.4357 -3020.4357 0.13360247 -0.3590895 1.2260423 -0.46614541 -3020.4357 0 335000 -3020.4357 -3020.4357 0.84901087 0.73182437 0.87221657 0.94299166 -3020.4357 0 335100 -3020.4357 -3020.4357 0.0078360702 0.020200541 0.0021788936 0.0011287758 -3020.4357 0 335200 -3020.4357 -3020.4357 0.034047424 0.014522446 0.045496606 0.042123219 -3020.4357 0 335223 -3020.4357 -3020.4357 -0.026478702 0.03293099 -0.065418847 -0.046948248 -3020.4357 0 Loop time of 2.04862 on 1 procs for 947 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 = -3020.39118256 -3020.43568465 -3020.43568465 Force two-norm initial, final = 14.9895 9.90628e-05 Force max component initial, final = 14.0049 6.2153e-05 Final line search alpha, max atom move = 1 6.2153e-05 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4707 | 1.4707 | 1.4707 | 0.0 | 71.79 Neigh | 0.32086 | 0.32086 | 0.32086 | 0.0 | 15.66 Comm | 0.084767 | 0.084767 | 0.084767 | 0.0 | 4.14 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.05 Other | | 0.171 | | | 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: 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 = 192 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335223 -3019.7686 -3019.7686 3521.4329 -1732.5301 1738.8305 10557.998 -3019.7686 0 335300 -3019.7916 -3019.7916 -20.268309 -84.857319 -46.395169 70.447561 -3019.7916 0 335400 -3019.7919 -3019.7919 9.3402813 -14.588597 35.260908 7.3485326 -3019.7919 0 335500 -3019.7919 -3019.7919 -2.7051221 -0.97275679 -13.999167 6.8565579 -3019.7919 0 335600 -3019.7919 -3019.7919 1.1505163 3.5636111 -0.1080556 -0.0040066966 -3019.7919 0 335700 -3019.7919 -3019.7919 -0.0085891259 -0.0015093075 0.007365272 -0.031623342 -3019.7919 0 335800 -3019.7919 -3019.7919 0.021432268 0.019274804 0.026735118 0.01828688 -3019.7919 0 335900 -3019.7919 -3019.7919 -0.00067308257 -0.0018520324 -0.00086161756 0.00069440219 -3019.7919 0 336000 -3019.7919 -3019.7919 1.6472302e-06 1.2614471e-06 3.6765614e-06 3.6821451e-09 -3019.7919 0 336100 -3019.7919 -3019.7919 4.6580087e-07 5.8506452e-07 4.3282929e-07 3.795088e-07 -3019.7919 0 336200 -3019.7919 -3019.7919 -5.221421e-08 3.3950905e-09 -7.9135291e-08 -8.0902429e-08 -3019.7919 0 336201 -3019.7919 -3019.7919 2.0163842e-07 2.8829652e-07 8.222215e-09 3.0839653e-07 -3019.7919 0 Loop time of 2.3435 on 1 procs for 978 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 = -3019.76855369 -3019.79189193 -3019.79189193 Force two-norm initial, final = 10.7519 4.28845e-10 Force max component initial, final = 10.0312 2.93005e-10 Final line search alpha, max atom move = 1 2.93005e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5375 | 1.5375 | 1.5375 | 0.0 | 65.61 Neigh | 0.4083 | 0.4083 | 0.4083 | 0.0 | 17.42 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 5.94 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.04 Other | | 0.2573 | | | 10.98 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: 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 = 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 : 336201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336201 -3019.39 -3019.39 2220.2646 -946.08218 1106.1732 6500.7027 -3019.39 0 336300 -3019.3988 -3019.3988 -118.66046 74.762409 -179.91767 -250.82613 -3019.3988 0 336400 -3019.3989 -3019.3989 -17.810015 1.4156028 -27.654899 -27.19075 -3019.3989 0 336500 -3019.3989 -3019.3989 -3.5132656 -7.305077 -1.2776664 -1.9570534 -3019.3989 0 336600 -3019.3989 -3019.3989 1.7946206 5.4822281 -2.5729646 2.4745982 -3019.3989 0 336700 -3019.3989 -3019.3989 -0.64784213 1.4962789 -1.9085456 -1.5312598 -3019.3989 0 336800 -3019.3989 -3019.3989 -0.48641513 -0.86619047 0.70584177 -1.2988967 -3019.3989 0 336900 -3019.3989 -3019.3989 -0.0057803888 -0.2142178 -0.14969732 0.34657396 -3019.3989 0 337000 -3019.3989 -3019.3989 -0.017756193 -0.066176005 0.0017455226 0.011161903 -3019.3989 0 337100 -3019.3989 -3019.3989 -0.00016882007 -0.0003014182 0.00049919937 -0.0007042414 -3019.3989 0 337200 -3019.3989 -3019.3989 -3.5326505e-06 9.1612553e-06 -3.8821036e-05 1.9061829e-05 -3019.3989 0 337300 -3019.3989 -3019.3989 -2.6782513e-06 -1.5048589e-06 -4.0281332e-06 -2.5017617e-06 -3019.3989 0 337400 -3019.3989 -3019.3989 1.6829526e-07 2.8837315e-07 -3.2050136e-07 5.3701399e-07 -3019.3989 0 337442 -3019.3989 -3019.3989 -8.26018e-09 -3.3460776e-08 -6.2084002e-08 7.0764239e-08 -3019.3989 0 Loop time of 2.97692 on 1 procs for 1241 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 = -3019.3900176 -3019.39887714 -3019.39887714 Force two-norm initial, final = 6.60451 1.97417e-10 Force max component initial, final = 6.17738 6.72444e-11 Final line search alpha, max atom move = 1 6.72444e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.272 | 2.272 | 2.272 | 0.0 | 76.32 Neigh | 0.22961 | 0.22961 | 0.22961 | 0.0 | 7.71 Comm | 0.12047 | 0.12047 | 0.12047 | 0.0 | 4.05 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.05 Other | | 0.3531 | | | 11.86 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: 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 = 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 : 337442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337442 -3019.2568 -3019.2568 771.38324 -433.62442 379.25468 2368.5195 -3019.2568 0 337500 -3019.2579 -3019.2579 44.472018 -5.3791926 96.229131 42.566115 -3019.2579 0 337600 -3019.2579 -3019.2579 0.9970344 2.7766378 0.9229682 -0.70850282 -3019.2579 0 337700 -3019.2579 -3019.2579 0.3982882 1.0734222 -1.774353 1.8957954 -3019.2579 0 337800 -3019.2579 -3019.2579 -0.15912884 -0.15481781 -0.20939758 -0.11317114 -3019.2579 0 337900 -3019.2579 -3019.2579 -0.00031216573 -0.0069326424 0.029102343 -0.023106198 -3019.2579 0 338000 -3019.2579 -3019.2579 4.1250223e-06 8.800792e-05 -9.4676117e-06 -6.6165242e-05 -3019.2579 0 338100 -3019.2579 -3019.2579 -4.6012208e-06 3.545393e-06 -2.1204834e-05 3.8557789e-06 -3019.2579 0 338159 -3019.2579 -3019.2579 1.4003825e-08 2.735091e-08 7.437335e-09 7.223231e-09 -3019.2579 0 Loop time of 1.55907 on 1 procs for 717 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 = -3019.25677552 -3019.25794767 -3019.25794767 Force two-norm initial, final = 2.41324 5.73721e-11 Force max component initial, final = 2.25096 2.59945e-11 Final line search alpha, max atom move = 1 2.59945e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 79.75 Neigh | 0.12385 | 0.12385 | 0.12385 | 0.0 | 7.94 Comm | 0.047662 | 0.047662 | 0.047662 | 0.0 | 3.06 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1432 | | | 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: 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 = 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 : 338159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338159 -3019.3677 -3019.3677 -647.81106 248.12106 -311.03058 -1880.5237 -3019.3677 0 338200 -3019.3683 -3019.3683 -232.64099 -237.36514 -205.17979 -255.37804 -3019.3683 0 338300 -3019.3684 -3019.3684 17.9084 -43.961838 44.810001 52.877038 -3019.3684 0 338400 -3019.3684 -3019.3684 2.1072462 2.7715711 2.8951224 0.65504516 -3019.3684 0 338500 -3019.3684 -3019.3684 -1.2671284 -4.5952821 -1.1940383 1.9879352 -3019.3684 0 338600 -3019.3684 -3019.3684 0.043560729 0.056020892 0.012818435 0.061842859 -3019.3684 0 338613 -3019.3684 -3019.3684 -0.00029167546 -0.0016920834 -0.00043157697 0.001248634 -3019.3684 0 Loop time of 0.807211 on 1 procs for 454 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.36767483 -3019.36835871 -3019.36835871 Force two-norm initial, final = 1.89439 8.97512e-06 Force max component initial, final = 1.78725 1.67996e-06 Final line search alpha, max atom move = 1 1.67996e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56925 | 0.56925 | 0.56925 | 0.0 | 70.52 Neigh | 0.1363 | 0.1363 | 0.1363 | 0.0 | 16.89 Comm | 0.032411 | 0.032411 | 0.032411 | 0.0 | 4.02 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.06 Other | | 0.06862 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 338613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338613 -3019.7237 -3019.7237 -1796.4034 1016.118 -899.96882 -5505.3596 -3019.7237 0 338700 -3019.7307 -3019.7307 -126.31551 46.713985 -146.9836 -278.67693 -3019.7307 0 338800 -3019.7308 -3019.7308 -21.312633 -13.239998 -88.344087 37.646187 -3019.7308 0 338900 -3019.7308 -3019.7308 2.6854561 3.549837 2.3099941 2.1965373 -3019.7308 0 339000 -3019.7308 -3019.7308 -2.8624712 -3.4606301 -3.0192209 -2.1075627 -3019.7308 0 339100 -3019.7308 -3019.7308 0.64386773 0.8832868 0.3012814 0.74703497 -3019.7308 0 339200 -3019.7308 -3019.7308 0.094046995 0.080249833 0.10178729 0.10010386 -3019.7308 0 339300 -3019.7308 -3019.7308 -0.0083574558 0.031202136 0.01384651 -0.070121013 -3019.7308 0 339400 -3019.7308 -3019.7308 -0.003315568 -0.008238265 -0.0094116682 0.0077032292 -3019.7308 0 339500 -3019.7308 -3019.7308 -0.00056672517 -0.0011253615 -0.0046514006 0.0040765866 -3019.7308 0 339577 -3019.7308 -3019.7308 -0.00037328398 0.00057741139 0.003039299 -0.0047365623 -3019.7308 0 Loop time of 2.65985 on 1 procs for 964 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 = -3019.72374882 -3019.7307913 -3019.7307913 Force two-norm initial, final = 5.63077 6.91693e-06 Force max component initial, final = 5.23213 4.50152e-06 Final line search alpha, max atom move = 1 4.50152e-06 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9587 | 1.9587 | 1.9587 | 0.0 | 73.64 Neigh | 0.2904 | 0.2904 | 0.2904 | 0.0 | 10.92 Comm | 0.098009 | 0.098009 | 0.098009 | 0.0 | 3.68 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.04 Other | | 0.3114 | | | 11.71 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: 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 = 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 : 339577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339577 -3020.3234 -3020.3234 -3042.3538 1577.2292 -1443.4524 -9260.8382 -3020.3234 0 339600 -3020.3411 -3020.3411 136.78982 62.218187 84.845058 263.30621 -3020.3411 0 339700 -3020.3432 -3020.3432 79.532278 75.153777 87.015727 76.42733 -3020.3432 0 339800 -3020.3433 -3020.3433 -24.560923 -7.7005442 -44.880931 -21.101292 -3020.3433 0 339900 -3020.3433 -3020.3433 11.269781 1.2990429 15.989345 16.520956 -3020.3433 0 340000 -3020.3433 -3020.3433 0.67690531 0.34072271 1.060278 0.62971524 -3020.3433 0 340100 -3020.3433 -3020.3433 -0.012169564 -0.092314321 0.20433151 -0.14852589 -3020.3433 0 340200 -3020.3433 -3020.3433 -0.2700606 -0.6171946 0.025264877 -0.21825208 -3020.3433 0 340300 -3020.3433 -3020.3433 0.26621577 0.18007815 -0.18597757 0.80454673 -3020.3433 0 340400 -3020.3433 -3020.3433 -0.007558785 -0.012687636 -0.01246956 0.0024808405 -3020.3433 0 340500 -3020.3433 -3020.3433 0.00026242194 -0.00012905763 0.0037032528 -0.0027869294 -3020.3433 0 340600 -3020.3433 -3020.3433 0.00059958738 -0.00049273532 0.00024286851 0.0020486289 -3020.3433 0 340700 -3020.3433 -3020.3433 -3.6903348e-05 1.0214361e-05 -7.8543817e-05 -4.2380587e-05 -3020.3433 0 340800 -3020.3433 -3020.3433 2.2150589e-08 -2.4132689e-08 3.4050734e-08 5.6533721e-08 -3020.3433 0 340803 -3020.3433 -3020.3433 3.4130305e-07 4.1145903e-07 1.1866299e-07 4.9378712e-07 -3020.3433 0 Loop time of 3.19155 on 1 procs for 1226 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 = -3020.3233949 -3020.3433021 -3020.3433021 Force two-norm initial, final = 9.43394 6.24671e-10 Force max component initial, final = 8.80039 4.6924e-10 Final line search alpha, max atom move = 1 4.6924e-10 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3857 | 2.3857 | 2.3857 | 0.0 | 74.75 Neigh | 0.24824 | 0.24824 | 0.24824 | 0.0 | 7.78 Comm | 0.20053 | 0.20053 | 0.20053 | 0.0 | 6.28 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.04 Other | | 0.3554 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 340803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340803 -3021.1606 -3021.1606 -4330.4296 2072.3214 -2017.9972 -13045.613 -3021.1606 0 340900 -3021.1988 -3021.1988 -44.619386 -82.036766 -33.274817 -18.546575 -3021.1988 0 341000 -3021.199 -3021.199 -24.982461 -2.3166609 -6.8191765 -65.811547 -3021.199 0 341100 -3021.199 -3021.199 -1.0556307 -0.86030854 -1.916568 -0.39001548 -3021.199 0 341200 -3021.199 -3021.199 4.209051 6.1573452 -0.2417268 6.7115347 -3021.199 0 341300 -3021.199 -3021.199 0.016279893 0.22280064 0.077423966 -0.25138493 -3021.199 0 341400 -3021.199 -3021.199 0.41663399 0.45486459 0.12276801 0.67226938 -3021.199 0 341500 -3021.199 -3021.199 -0.014258288 -0.051721899 0.049124912 -0.040177877 -3021.199 0 341600 -3021.199 -3021.199 0.0069372072 0.0048801346 0.0084117946 0.0075196923 -3021.199 0 341700 -3021.199 -3021.199 5.681725e-05 5.6420443e-05 6.5281392e-05 4.8749915e-05 -3021.199 0 341703 -3021.199 -3021.199 -2.2651141e-05 -1.622974e-05 -2.1358635e-05 -3.0365048e-05 -3021.199 0 Loop time of 2.06939 on 1 procs for 900 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.16055034 -3021.19902076 -3021.19902076 Force two-norm initial, final = 13.2397 3.88319e-08 Force max component initial, final = 12.395 2.88513e-08 Final line search alpha, max atom move = 1 2.88513e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5915 | 1.5915 | 1.5915 | 0.0 | 76.91 Neigh | 0.21391 | 0.21391 | 0.21391 | 0.0 | 10.34 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 5.21 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.05 Other | | 0.1551 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 198 Dangerous builds = 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 : 341703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341703 -3022.2189 -3022.2189 -5555.8626 2485.1997 -2839.1696 -16313.618 -3022.2189 0 341800 -3022.2793 -3022.2793 -183.43516 -375.63084 -350.47164 175.79701 -3022.2793 0 341900 -3022.2796 -3022.2796 -34.435556 -54.414081 -3.6436676 -45.248918 -3022.2796 0 342000 -3022.2796 -3022.2796 13.779182 11.776343 13.047438 16.513767 -3022.2796 0 342100 -3022.2796 -3022.2796 -0.042848192 -4.2501837 1.3721652 2.749474 -3022.2796 0 342200 -3022.2796 -3022.2796 0.11542888 -0.36860327 0.36035186 0.35453807 -3022.2796 0 342300 -3022.2796 -3022.2796 0.25467078 -0.080062445 -0.041893767 0.88596855 -3022.2796 0 342325 -3022.2796 -3022.2796 0.42814694 -0.16468359 0.66919197 0.77993244 -3022.2796 0 Loop time of 1.57513 on 1 procs for 622 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 = -3022.2189072 -3022.2796124 -3022.2796124 Force two-norm initial, final = 16.5804 0.00104926 Force max component initial, final = 15.4966 0.000740892 Final line search alpha, max atom move = 1 0.000740892 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 71.42 Neigh | 0.24698 | 0.24698 | 0.24698 | 0.0 | 15.68 Comm | 0.052872 | 0.052872 | 0.052872 | 0.0 | 3.36 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1494 | | | 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: 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 = 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 : 342325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342325 -3023.4656 -3023.4656 -6374.5451 3043.3827 -3426.9638 -18740.054 -3023.4656 0 342400 -3023.5468 -3023.5468 -749.76211 -1377.9467 -915.33176 43.99213 -3023.5468 0 342500 -3023.5473 -3023.5473 98.171099 139.41188 -70.815673 225.91709 -3023.5473 0 342600 -3023.5474 -3023.5474 -3.3730881 -9.6113607 -5.4767624 4.9688587 -3023.5474 0 342700 -3023.5474 -3023.5474 -1.2003713 3.7428492 0.97185271 -8.3158158 -3023.5474 0 342800 -3023.5474 -3023.5474 2.1274238 3.0037911 5.2460023 -1.8675219 -3023.5474 0 342900 -3023.5475 -3023.5475 -0.13719374 0.63955795 -0.35295862 -0.69818055 -3023.5475 0 342976 -3023.5475 -3023.5475 -0.28186306 -0.45906162 -0.72690214 0.34037458 -3023.5475 0 Loop time of 1.38959 on 1 procs for 651 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 = -3023.46555628 -3023.54745001 -3023.54745001 Force two-norm initial, final = 19.1061 0.000922206 Force max component initial, final = 17.7966 0.000690124 Final line search alpha, max atom move = 1 0.000690124 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92232 | 0.92232 | 0.92232 | 0.0 | 66.37 Neigh | 0.29416 | 0.29416 | 0.29416 | 0.0 | 21.17 Comm | 0.056107 | 0.056107 | 0.056107 | 0.0 | 4.04 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.1161 | | | 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: 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 = 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 : 342976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342976 -3024.8348 -3024.8348 -6998.2478 3414.0666 -3992.6532 -20416.157 -3024.8348 0 343000 -3024.9217 -3024.9217 -856.02575 -2230.3894 -710.79641 373.10855 -3024.9217 0 343100 -3024.9314 -3024.9314 -65.056858 -84.251883 -74.931728 -35.986963 -3024.9314 0 343200 -3024.9315 -3024.9315 33.827483 40.939792 70.666173 -10.123515 -3024.9315 0 343300 -3024.9315 -3024.9315 5.5939067 9.123637 -6.1538841 13.811967 -3024.9315 0 343400 -3024.9315 -3024.9315 1.5087113 2.8059806 -1.0462197 2.7663729 -3024.9315 0 343500 -3024.9315 -3024.9315 0.20791653 -0.36345341 0.45446426 0.53273874 -3024.9315 0 343543 -3024.9315 -3024.9315 -0.2547568 -0.15886332 0.079979118 -0.6853862 -3024.9315 0 Loop time of 1.71346 on 1 procs for 567 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.83484926 -3024.93147789 -3024.93147789 Force two-norm initial, final = 20.8533 0.000895067 Force max component initial, final = 19.3822 0.00065071 Final line search alpha, max atom move = 1 0.00065071 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 67.90 Neigh | 0.34374 | 0.34374 | 0.34374 | 0.0 | 20.06 Comm | 0.093816 | 0.093816 | 0.093816 | 0.0 | 5.48 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.04 Other | | 0.1116 | | | 6.51 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: 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 = 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 : 343543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343543 -3026.2066 -3026.2066 -6773.8439 3890.1623 -4505.433 -19706.261 -3026.2066 0 343600 -3026.2962 -3026.2962 -608.70887 -538.1642 -1556.2234 268.26095 -3026.2962 0 343700 -3026.2997 -3026.2997 28.347886 -287.72101 334.8943 37.870368 -3026.2997 0 343800 -3026.2997 -3026.2997 -6.8055183 -5.5484278 -13.055842 -1.8122854 -3026.2997 0 343900 -3026.2997 -3026.2997 -7.0676587 -3.8753897 -13.18828 -4.1393067 -3026.2997 0 344000 -3026.2997 -3026.2997 -8.1794356 -0.53204729 -14.919266 -9.0869931 -3026.2997 0 344100 -3026.2997 -3026.2997 -0.13072864 -0.25156907 -0.35263139 0.21201453 -3026.2997 0 344200 -3026.2997 -3026.2997 -0.37933883 -0.5379233 -0.2792686 -0.3208246 -3026.2997 0 344300 -3026.2997 -3026.2997 -0.11530592 -0.18085718 -0.15100626 -0.014054334 -3026.2997 0 344400 -3026.2997 -3026.2997 -0.00033498856 0.0040246867 -0.0024794972 -0.0025501552 -3026.2997 0 344494 -3026.2997 -3026.2997 -1.9096526e-06 -1.7785168e-05 -1.0547742e-05 2.2603953e-05 -3026.2997 0 Loop time of 2.34732 on 1 procs for 951 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 = -3026.20659747 -3026.29972632 -3026.29972632 Force two-norm initial, final = 20.3724 3.05079e-08 Force max component initial, final = 18.7019 2.14533e-08 Final line search alpha, max atom move = 1 2.14533e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5987 | 1.5987 | 1.5987 | 0.0 | 68.11 Neigh | 0.49778 | 0.49778 | 0.49778 | 0.0 | 21.21 Comm | 0.085668 | 0.085668 | 0.085668 | 0.0 | 3.65 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.04 Other | | 0.1639 | | | 6.98 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: 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 = 269 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344494 -3027.3829 -3027.3829 -5741.047 4082.7162 -4578.7864 -16727.071 -3027.3829 0 344500 -3027.4282 -3027.4282 615.01946 223.47653 16.590122 1604.9917 -3027.4282 0 344600 -3027.4493 -3027.4493 -270.42136 -4.4094815 -527.52424 -279.33037 -3027.4493 0 344700 -3027.4496 -3027.4496 24.913374 -14.648985 86.117949 3.2711576 -3027.4496 0 344800 -3027.4496 -3027.4496 -6.8604061 -8.0289432 -6.0247284 -6.5275468 -3027.4496 0 344900 -3027.4496 -3027.4496 2.2943355 3.939121 -3.6268026 6.570688 -3027.4496 0 345000 -3027.4496 -3027.4496 0.10625998 -0.03694731 0.33261355 0.023113692 -3027.4496 0 345100 -3027.4496 -3027.4496 -0.027163679 -0.049569967 -0.028355109 -0.00356596 -3027.4496 0 345200 -3027.4496 -3027.4496 0.00016620446 0.00015657503 0.00014735141 0.00019468694 -3027.4496 0 345300 -3027.4496 -3027.4496 -2.5020909e-07 -5.2409156e-07 -2.316405e-07 5.1047784e-09 -3027.4496 0 345363 -3027.4496 -3027.4496 1.0553939e-07 -2.1333625e-08 4.7475053e-08 2.9047674e-07 -3027.4496 0 Loop time of 2.47138 on 1 procs for 869 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 = -3027.38290058 -3027.44956612 -3027.44956612 Force two-norm initial, final = 17.6001 2.81787e-10 Force max component initial, final = 15.8695 2.75602e-10 Final line search alpha, max atom move = 1 2.75602e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7437 | 1.7437 | 1.7437 | 0.0 | 70.56 Neigh | 0.37198 | 0.37198 | 0.37198 | 0.0 | 15.05 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 4.70 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0048449 | 0.0048449 | 0.0048449 | 0.0 | 0.20 Other | | 0.2344 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 Dangerous builds = 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 : 345363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345363 -3028.0973 -3028.0973 -3291.5439 4310.745 -4342.6495 -9842.7271 -3028.0973 0 345400 -3028.1198 -3028.1198 -1053.0725 -383.86592 -773.34205 -2002.0096 -3028.1198 0 345500 -3028.121 -3028.121 -56.78565 -230.98018 -40.801685 101.42492 -3028.121 0 345600 -3028.1211 -3028.1211 -22.122195 -13.223437 -23.491978 -29.65117 -3028.1211 0 345700 -3028.1211 -3028.1211 -9.226041 -8.451607 -34.585231 15.358715 -3028.1211 0 345800 -3028.1211 -3028.1211 -19.168972 -25.141871 -19.70741 -12.657635 -3028.1211 0 345900 -3028.1211 -3028.1211 -0.18833243 -0.13440252 -0.52652116 0.095926383 -3028.1211 0 346000 -3028.1211 -3028.1211 0.0017204987 0.0031458384 0.00075990518 0.0012557527 -3028.1211 0 346100 -3028.1211 -3028.1211 6.2259184e-07 0.00010612376 -0.00015605316 5.179717e-05 -3028.1211 0 346200 -3028.1211 -3028.1211 -3.5358042e-07 -4.7144862e-07 -1.4723645e-07 -4.4205619e-07 -3028.1211 0 346204 -3028.1211 -3028.1211 -7.1788529e-08 -1.9522286e-09 -4.9306228e-08 -1.6410713e-07 -3028.1211 0 Loop time of 3.03486 on 1 procs for 841 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 = -3028.09731643 -3028.12109914 -3028.12109914 Force two-norm initial, final = 11.3819 3.25087e-10 Force max component initial, final = 9.33563 1.5566e-10 Final line search alpha, max atom move = 1 1.5566e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1698 | 2.1698 | 2.1698 | 0.0 | 71.50 Neigh | 0.39721 | 0.39721 | 0.39721 | 0.0 | 13.09 Comm | 0.15606 | 0.15606 | 0.15606 | 0.0 | 5.14 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.03 Other | | 0.3105 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 204 Dangerous builds = 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 : 346204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346204 -3028.0779 -3028.0779 298.17379 4138.7149 -3650.3998 406.20629 -3028.0779 0 346300 -3028.0783 -3028.0783 0.0081866655 -0.94617764 2.5002689 -1.5295313 -3028.0783 0 346400 -3028.0783 -3028.0783 -0.47465382 -0.64428555 -0.63534972 -0.1443262 -3028.0783 0 346500 -3028.0783 -3028.0783 -0.031858833 0.084134837 0.023116342 -0.20282768 -3028.0783 0 346600 -3028.0783 -3028.0783 0.12472135 0.14550179 0.15871175 0.069950498 -3028.0783 0 346700 -3028.0783 -3028.0783 0.0019314731 -0.0081292316 0.0047827321 0.0091409188 -3028.0783 0 346800 -3028.0783 -3028.0783 0.0003923746 0.00043761784 5.1519975e-05 0.000687986 -3028.0783 0 346900 -3028.0783 -3028.0783 1.2204213e-06 1.7747162e-06 3.3792145e-06 -1.4926667e-06 -3028.0783 0 347000 -3028.0783 -3028.0783 2.2084297e-06 3.6838504e-06 1.2155033e-06 1.7259354e-06 -3028.0783 0 347076 -3028.0783 -3028.0783 -1.5394591e-07 -1.4551387e-07 1.8720312e-08 -3.3504417e-07 -3028.0783 0 Loop time of 1.48335 on 1 procs for 872 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 = -3028.07787498 -3028.07833837 -3028.07833837 Force two-norm initial, final = 5.24899 3.48482e-10 Force max component initial, final = 3.92492 3.17739e-10 Final line search alpha, max atom move = 1 3.17739e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 81.48 Neigh | 0.085123 | 0.085123 | 0.085123 | 0.0 | 5.74 Comm | 0.048994 | 0.048994 | 0.048994 | 0.0 | 3.30 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.06 Other | | 0.1395 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347076 -3027.2021 -3027.2021 4613.2597 3613.261 -2622.7979 12849.316 -3027.2021 0 347100 -3027.2346 -3027.2346 -566.92981 -252.16403 -1856.8152 408.18982 -3027.2346 0 347200 -3027.2378 -3027.2378 55.813582 132.01788 -45.903698 81.326566 -3027.2378 0 347300 -3027.2378 -3027.2378 4.9687807 7.520274 -0.59000449 7.9760725 -3027.2378 0 347400 -3027.2378 -3027.2378 -1.5722602 -2.3488821 -7.9920743 5.6241758 -3027.2378 0 347500 -3027.2378 -3027.2378 -2.916152 -1.8863141 -3.9081853 -2.9539566 -3027.2378 0 347600 -3027.2378 -3027.2378 0.0082090571 0.020446644 0.0081479293 -0.0039674023 -3027.2378 0 347700 -3027.2378 -3027.2378 -0.00030623854 -0.0032642369 -0.0049457643 0.0072912856 -3027.2378 0 347800 -3027.2378 -3027.2378 -0.00085264909 -0.00095808792 -0.00088191341 -0.00071794595 -3027.2378 0 347876 -3027.2378 -3027.2378 -4.7210411e-08 5.8539885e-10 -4.4155451e-08 -9.8061182e-08 -3027.2378 0 Loop time of 1.64314 on 1 procs for 800 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 = -3027.20208996 -3027.23779892 -3027.23779892 Force two-norm initial, final = 13.461 2.0016e-10 Force max component initial, final = 12.1857 9.29925e-11 Final line search alpha, max atom move = 1 9.29925e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 73.39 Neigh | 0.24797 | 0.24797 | 0.24797 | 0.0 | 15.09 Comm | 0.066795 | 0.066795 | 0.066795 | 0.0 | 4.07 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.1214 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 192 Dangerous builds = 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 : 347876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347876 -3025.6056 -3025.6056 8471.4808 2477.7133 -1375.8227 24312.552 -3025.6056 0 347900 -3025.7148 -3025.7148 493.7551 505.6821 1116.8673 -141.28416 -3025.7148 0 348000 -3025.7269 -3025.7269 -16.613257 -5.622508 0.050948735 -44.268213 -3025.7269 0 348100 -3025.7271 -3025.7271 -48.282023 -6.6199328 -59.252107 -78.97403 -3025.7271 0 348200 -3025.7271 -3025.7271 -9.3268326 8.3830921 -29.050587 -7.3130033 -3025.7271 0 348300 -3025.7271 -3025.7271 2.1322518 10.844294 1.1995837 -5.6471223 -3025.7271 0 348400 -3025.7271 -3025.7271 0.99985216 -1.5612659 1.5199944 3.0408279 -3025.7271 0 348500 -3025.7271 -3025.7271 -0.11563338 -0.11196938 -0.13829544 -0.096635327 -3025.7271 0 348547 -3025.7271 -3025.7271 0.11154056 0.091363223 0.1063615 0.13689695 -3025.7271 0 Loop time of 1.97735 on 1 procs for 671 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.60563524 -3025.72713085 -3025.72713085 Force two-norm initial, final = 24.3308 0.00022926 Force max component initial, final = 23.0612 0.000129841 Final line search alpha, max atom move = 1 0.000129841 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 72.02 Neigh | 0.33105 | 0.33105 | 0.33105 | 0.0 | 16.74 Comm | 0.049389 | 0.049389 | 0.049389 | 0.0 | 2.50 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.1719 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 174 Dangerous builds = 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 : 348547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348547 -3023.6 -3023.6 11194.183 1266.4307 -342.0673 32658.185 -3023.6 0 348600 -3023.8018 -3023.8018 372.64131 399.34406 541.49443 177.08546 -3023.8018 0 348700 -3023.8062 -3023.8062 -57.967722 -30.546757 -84.701313 -58.655096 -3023.8062 0 348800 -3023.8063 -3023.8063 12.96022 26.806331 25.646998 -13.57267 -3023.8063 0 348900 -3023.8063 -3023.8063 -39.784062 -39.453047 -1.8818114 -78.017329 -3023.8063 0 349000 -3023.8063 -3023.8063 -25.717005 -18.379722 -43.211188 -15.560106 -3023.8063 0 349100 -3023.8063 -3023.8063 -0.081206637 -0.98225554 0.13855502 0.6000806 -3023.8063 0 349200 -3023.8063 -3023.8063 0.21547784 0.47720385 -0.050938766 0.22016844 -3023.8063 0 349300 -3023.8063 -3023.8063 0.059087632 0.02700126 0.082134033 0.068127602 -3023.8063 0 349400 -3023.8063 -3023.8063 1.2262271e-05 -1.2612402e-05 0.00011197393 -6.2574719e-05 -3023.8063 0 349500 -3023.8063 -3023.8063 1.2416596e-06 2.2316608e-06 2.5659631e-06 -1.0726451e-06 -3023.8063 0 349541 -3023.8063 -3023.8063 7.8643973e-07 5.2663703e-08 9.6460605e-07 1.3420494e-06 -3023.8063 0 Loop time of 1.8538 on 1 procs for 994 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 = -3023.60004114 -3023.80633526 -3023.80633526 Force two-norm initial, final = 32.4659 1.59186e-09 Force max component initial, final = 30.988 1.27331e-09 Final line search alpha, max atom move = 1 1.27331e-09 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 70.56 Neigh | 0.306 | 0.306 | 0.306 | 0.0 | 16.51 Comm | 0.074135 | 0.074135 | 0.074135 | 0.0 | 4.00 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.06 Other | | 0.1643 | | | 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: 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 = 271 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 : 349541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349541 -3021.4923 -3021.4923 12152.142 -119.49873 410.6785 36165.246 -3021.4923 0 349600 -3021.7334 -3021.7334 514.60118 2289.4724 -2652.0122 1906.3433 -3021.7334 0 349700 -3021.7389 -3021.7389 -194.0784 -118.77928 -630.37002 166.91411 -3021.7389 0 349800 -3021.7392 -3021.7392 -11.363962 -22.816359 1.6699158 -12.945444 -3021.7392 0 349900 -3021.7392 -3021.7392 -7.0394399 -0.70487593 -16.405351 -4.0080933 -3021.7392 0 350000 -3021.7392 -3021.7392 0.21453632 0.90706311 -0.73086028 0.46740615 -3021.7392 0 350100 -3021.7392 -3021.7392 -0.019423481 0.0068095879 -0.16554861 0.10046858 -3021.7392 0 350200 -3021.7392 -3021.7392 0.03947822 0.047132102 0.053557088 0.017745469 -3021.7392 0 350300 -3021.7392 -3021.7392 2.829076e-05 -0.00010236525 7.3007432e-05 0.0001142301 -3021.7392 0 350400 -3021.7392 -3021.7392 3.7620589e-06 1.5323139e-06 -2.7576431e-06 1.2511506e-05 -3021.7392 0 350488 -3021.7392 -3021.7392 -2.1254309e-07 -3.5932241e-07 -3.0067096e-07 2.2364097e-08 -3021.7392 0 Loop time of 1.80997 on 1 procs for 947 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 = -3021.49227871 -3021.73924295 -3021.73924295 Force two-norm initial, final = 35.9271 4.82855e-10 Force max component initial, final = 34.3315 3.4132e-10 Final line search alpha, max atom move = 1 3.4132e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 71.65 Neigh | 0.28034 | 0.28034 | 0.28034 | 0.0 | 15.49 Comm | 0.080557 | 0.080557 | 0.080557 | 0.0 | 4.45 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.05 Other | | 0.151 | | | 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: 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 = 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 : 350488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350488 -3019.4723 -3019.4723 12089.361 -935.02941 772.87824 36430.234 -3019.4723 0 350500 -3019.6713 -3019.6713 491.12851 59.182585 1461.7621 -47.559126 -3019.6713 0 350600 -3019.7171 -3019.7171 37.130254 19.926525 -32.835107 124.29934 -3019.7171 0 350700 -3019.7177 -3019.7177 -50.735182 -80.023908 20.872939 -93.054576 -3019.7177 0 350800 -3019.7177 -3019.7177 -8.9365725 3.7825151 -23.66881 -6.9234225 -3019.7177 0 350900 -3019.7177 -3019.7177 -0.26673306 0.22278257 -0.60959415 -0.4133876 -3019.7177 0 351000 -3019.7177 -3019.7177 -1.1298998 -2.6592659 2.7291786 -3.4596122 -3019.7177 0 351100 -3019.7178 -3019.7178 0.072401711 0.098137394 0.18684689 -0.06777915 -3019.7178 0 351200 -3019.7178 -3019.7178 -0.1674479 -0.12485534 -0.1269437 -0.25054466 -3019.7178 0 351300 -3019.7178 -3019.7178 0.0016470515 0.0039829766 0.0030856248 -0.0021274467 -3019.7178 0 351400 -3019.7178 -3019.7178 0.00049491785 0.0020495508 0.00032478202 -0.00088957925 -3019.7178 0 351500 -3019.7178 -3019.7178 6.9038793e-08 3.1749558e-07 5.8542435e-07 -6.9580354e-07 -3019.7178 0 351600 -3019.7178 -3019.7178 1.2230467e-07 6.6706361e-07 6.1931555e-08 -3.6208115e-07 -3019.7178 0 351700 -3019.7178 -3019.7178 4.2181752e-07 5.291948e-07 5.6755725e-07 1.6870051e-07 -3019.7178 0 351715 -3019.7178 -3019.7178 -2.1130382e-07 -3.4561415e-07 -1.1863249e-08 -2.7643406e-07 -3019.7178 0 Loop time of 2.16789 on 1 procs for 1227 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 = -3019.47234922 -3019.71775001 -3019.71775001 Force two-norm initial, final = 36.1773 4.31487e-10 Force max component initial, final = 34.6007 3.28469e-10 Final line search alpha, max atom move = 1 3.28469e-10 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6247 | 1.6247 | 1.6247 | 0.0 | 74.94 Neigh | 0.26334 | 0.26334 | 0.26334 | 0.0 | 12.15 Comm | 0.084404 | 0.084404 | 0.084404 | 0.0 | 3.89 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.06 Other | | 0.1939 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 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 : 351715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351715 -3017.6407 -3017.6407 11209.438 -1544.1561 914.78233 34257.689 -3017.6407 0 351800 -3017.8527 -3017.8527 98.861197 103.84751 37.230362 155.50572 -3017.8527 0 351900 -3017.8553 -3017.8553 10.283393 -34.183039 32.414891 32.618327 -3017.8553 0 352000 -3017.8554 -3017.8554 1.8814712 8.3732219 -11.645026 8.9162182 -3017.8554 0 352100 -3017.8554 -3017.8554 -6.5548035 20.794954 -39.851254 -0.6081097 -3017.8554 0 352200 -3017.8554 -3017.8554 1.0875515 0.90404482 1.3096289 1.0489807 -3017.8554 0 352300 -3017.8554 -3017.8554 0.44607338 -0.093313333 0.55441542 0.87711804 -3017.8554 0 352400 -3017.8554 -3017.8554 0.049855972 0.0017752924 0.074218452 0.073574171 -3017.8554 0 352500 -3017.8554 -3017.8554 -7.9283403e-06 -6.2335739e-06 -9.4613482e-06 -8.0900989e-06 -3017.8554 0 352600 -3017.8554 -3017.8554 -3.8022344e-07 -2.2314063e-07 -1.0721131e-06 1.5458341e-07 -3017.8554 0 352700 -3017.8554 -3017.8554 1.2457869e-07 2.2715193e-07 4.2086194e-07 -2.7427781e-07 -3017.8554 0 352710 -3017.8554 -3017.8554 -1.1551842e-08 3.9558956e-08 3.4929185e-08 -1.0914367e-07 -3017.8554 0 Loop time of 1.88098 on 1 procs for 995 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 = -3017.64071784 -3017.85544731 -3017.85544731 Force two-norm initial, final = 34.0218 1.53989e-10 Force max component initial, final = 32.5545 1.03714e-10 Final line search alpha, max atom move = 1 1.03714e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 69.90 Neigh | 0.32718 | 0.32718 | 0.32718 | 0.0 | 17.39 Comm | 0.076068 | 0.076068 | 0.076068 | 0.0 | 4.04 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.06 Other | | 0.1616 | | | 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: 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 = 289 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352710 -3016.0422 -3016.0422 10018.101 -1801.2235 965.58052 30889.947 -3016.0422 0 352800 -3016.2138 -3016.2138 -850.53347 -650.07796 -2071.6056 170.08311 -3016.2138 0 352900 -3016.2149 -3016.2149 -374.313 -23.33947 -536.90996 -562.68957 -3016.2149 0 353000 -3016.215 -3016.215 4.2460309 6.6115129 12.84359 -6.7170106 -3016.215 0 353100 -3016.215 -3016.215 6.6816237 13.611707 21.605265 -15.172101 -3016.215 0 353200 -3016.215 -3016.215 1.111311 0.92876857 3.0818061 -0.67664171 -3016.215 0 353300 -3016.215 -3016.215 1.2407275 0.90416796 0.10531141 2.7127031 -3016.215 0 353400 -3016.215 -3016.215 0.065309832 0.24444159 0.62543008 -0.67394218 -3016.215 0 353500 -3016.215 -3016.215 -0.097245239 0.10912513 -0.029914813 -0.37094603 -3016.215 0 353600 -3016.215 -3016.215 -0.002504542 -0.0091273969 0.0068874806 -0.0052737097 -3016.215 0 353700 -3016.215 -3016.215 -0.0026057073 0.00031879184 -0.0045625005 -0.0035734132 -3016.215 0 353800 -3016.215 -3016.215 0.00025735334 0.00028174664 0.00023837915 0.00025193424 -3016.215 0 353900 -3016.215 -3016.215 3.2812064e-08 1.9480602e-07 3.4925593e-07 -4.4562576e-07 -3016.215 0 353935 -3016.215 -3016.215 3.1437393e-08 1.9399188e-09 2.1618865e-08 7.0753395e-08 -3016.215 0 Loop time of 2.1864 on 1 procs for 1225 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 = -3016.04220756 -3016.21503675 -3016.21503675 Force two-norm initial, final = 30.6683 1.00963e-10 Force max component initial, final = 29.3693 6.72694e-11 Final line search alpha, max atom move = 1 6.72694e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5971 | 1.5971 | 1.5971 | 0.0 | 73.05 Neigh | 0.31853 | 0.31853 | 0.31853 | 0.0 | 14.57 Comm | 0.084345 | 0.084345 | 0.084345 | 0.0 | 3.86 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.06 Other | | 0.1848 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 353935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353935 -3014.69 -3014.69 8345.7907 -2076.6523 756.79849 26357.226 -3014.69 0 354000 -3014.8122 -3014.8122 -161.6341 -326.3838 -296.99916 138.48066 -3014.8122 0 354100 -3014.8179 -3014.8179 14.514329 18.789774 -6.7866994 31.539912 -3014.8179 0 354200 -3014.8179 -3014.8179 29.246886 -7.4463802 64.320898 30.86614 -3014.8179 0 354300 -3014.8179 -3014.8179 -0.0042366801 -0.045258976 0.039516717 -0.0069677814 -3014.8179 0 354400 -3014.8179 -3014.8179 -0.003136629 -0.0018680499 -0.0021757886 -0.0053660484 -3014.8179 0 354500 -3014.8179 -3014.8179 -3.9720436e-06 1.8944309e-05 -3.6446293e-07 -3.0495977e-05 -3014.8179 0 354600 -3014.8179 -3014.8179 5.4876064e-08 6.2123117e-08 1.8615222e-08 8.3889852e-08 -3014.8179 0 354653 -3014.8179 -3014.8179 -4.8547592e-08 -4.3434717e-08 -4.9625267e-09 -9.7245533e-08 -3014.8179 0 Loop time of 1.35378 on 1 procs for 718 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 = -3014.6900429 -3014.8179272 -3014.8179272 Force two-norm initial, final = 26.204 1.17639e-10 Force max component initial, final = 25.0717 9.25013e-11 Final line search alpha, max atom move = 1 9.25013e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95104 | 0.95104 | 0.95104 | 0.0 | 70.25 Neigh | 0.23013 | 0.23013 | 0.23013 | 0.0 | 17.00 Comm | 0.053944 | 0.053944 | 0.053944 | 0.0 | 3.98 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.06 Other | | 0.1177 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 213 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 : 354653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354653 -3013.5772 -3013.5772 6875.2749 -1890.0453 694.21087 21821.659 -3013.5772 0 354700 -3013.6627 -3013.6627 -565.40064 -86.596341 276.41426 -1886.0199 -3013.6627 0 354800 -3013.6659 -3013.6659 -227.61092 -255.22639 -96.781834 -330.82454 -3013.6659 0 354900 -3013.666 -3013.666 -8.0745778 -1.8820148 -19.363789 -2.9779298 -3013.666 0 355000 -3013.666 -3013.666 0.90564324 9.3483531 4.4114075 -11.042831 -3013.666 0 355100 -3013.666 -3013.666 -1.3500893 -0.56529277 -1.2925243 -2.1924508 -3013.666 0 355161 -3013.666 -3013.666 0.11146454 -0.24959207 -0.32527633 0.90926203 -3013.666 0 Loop time of 1.00466 on 1 procs for 508 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.57723708 -3013.66601211 -3013.66601211 Force two-norm initial, final = 21.7053 0.00101442 Force max component initial, final = 20.7658 0.000865264 Final line search alpha, max atom move = 1 0.000865264 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65549 | 0.65549 | 0.65549 | 0.0 | 65.25 Neigh | 0.22682 | 0.22682 | 0.22682 | 0.0 | 22.58 Comm | 0.041407 | 0.041407 | 0.041407 | 0.0 | 4.12 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.06 Other | | 0.08025 | | | 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: 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 = 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 : 355161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355161 -3012.6983 -3012.6983 5503.7892 -1520.1942 626.67426 17404.887 -3012.6983 0 355200 -3012.7508 -3012.7508 93.701502 439.79475 -470.77167 312.08143 -3012.7508 0 355300 -3012.7549 -3012.7549 12.86674 7.6898211 5.5106546 25.399743 -3012.7549 0 355400 -3012.755 -3012.755 109.49154 -6.9493049 164.95671 170.46722 -3012.755 0 355500 -3012.755 -3012.755 -1.7534272 -1.6786927 -4.0197634 0.43817447 -3012.755 0 355600 -3012.755 -3012.755 -0.6940685 -0.9048401 -0.47844962 -0.69891577 -3012.755 0 355700 -3012.755 -3012.755 0.11425529 0.12358394 -0.24682304 0.46600496 -3012.755 0 355782 -3012.755 -3012.755 0.23936561 0.44638625 0.32688329 -0.055172724 -3012.755 0 Loop time of 1.19914 on 1 procs for 621 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 = -3012.69825151 -3012.75500937 -3012.75500937 Force two-norm initial, final = 17.304 0.000645109 Force max component initial, final = 16.5685 0.000425069 Final line search alpha, max atom move = 1 0.000425069 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80245 | 0.80245 | 0.80245 | 0.0 | 66.92 Neigh | 0.24899 | 0.24899 | 0.24899 | 0.0 | 20.76 Comm | 0.049132 | 0.049132 | 0.049132 | 0.0 | 4.10 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.05 Other | | 0.09779 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355782 -3012.0457 -3012.0457 4024.5741 -1244.729 418.43689 12900.014 -3012.0457 0 355800 -3012.073 -3012.073 34.825556 -870.39235 288.22603 686.643 -3012.073 0 355900 -3012.0773 -3012.0773 -23.46648 -119.47006 -111.63342 160.70404 -3012.0773 0 356000 -3012.0774 -3012.0774 5.2449028 56.408508 -44.989363 4.3155633 -3012.0774 0 356100 -3012.0774 -3012.0774 -1.3554377 -1.8876803 -1.6790112 -0.49962172 -3012.0774 0 356200 -3012.0774 -3012.0774 0.53213491 1.1419027 1.0719019 -0.61739984 -3012.0774 0 356300 -3012.0774 -3012.0774 0.063869377 0.066486871 0.0077977461 0.11732351 -3012.0774 0 356400 -3012.0774 -3012.0774 0.0029061713 0.00064393555 0.0034144978 0.0046600806 -3012.0774 0 356500 -3012.0774 -3012.0774 0.00016892685 0.00021408692 0.00020256421 9.0129427e-05 -3012.0774 0 356600 -3012.0774 -3012.0774 -1.788514e-07 -3.0886833e-08 2.4488301e-08 -5.3015567e-07 -3012.0774 0 356672 -3012.0774 -3012.0774 8.9210166e-08 -2.6496589e-08 4.9445417e-08 2.4468167e-07 -3012.0774 0 Loop time of 1.62312 on 1 procs for 890 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 = -3012.04570019 -3012.07739506 -3012.07739506 Force two-norm initial, final = 12.8326 2.6427e-10 Force max component initial, final = 12.2836 2.32991e-10 Final line search alpha, max atom move = 1 2.32991e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 73.24 Neigh | 0.22787 | 0.22787 | 0.22787 | 0.0 | 14.04 Comm | 0.0651 | 0.0651 | 0.0651 | 0.0 | 4.01 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.06 Other | | 0.1402 | | | 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: 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 = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356672 -3011.6111 -3011.6111 2628.2044 -942.51741 253.4176 8573.7131 -3011.6111 0 356700 -3011.6242 -3011.6242 -60.51058 291.47771 -453.80467 -19.204783 -3011.6242 0 356800 -3011.6253 -3011.6253 -47.403337 -33.160115 28.518032 -137.56793 -3011.6253 0 356900 -3011.6253 -3011.6253 4.5998865 -30.182679 46.119583 -2.1372449 -3011.6253 0 357000 -3011.6253 -3011.6253 0.041347688 0.25462844 1.3735482 -1.5041336 -3011.6253 0 357092 -3011.6253 -3011.6253 0.0094835389 -0.013711887 0.015391546 0.026770958 -3011.6253 0 Loop time of 0.801294 on 1 procs for 420 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 = -3011.61113668 -3011.62531332 -3011.62531332 Force two-norm initial, final = 8.53632 4.75217e-05 Force max component initial, final = 8.1658 2.54973e-05 Final line search alpha, max atom move = 1 2.54973e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53739 | 0.53739 | 0.53739 | 0.0 | 67.07 Neigh | 0.16984 | 0.16984 | 0.16984 | 0.0 | 21.20 Comm | 0.032119 | 0.032119 | 0.032119 | 0.0 | 4.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.05 Other | | 0.06145 | | | 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: 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 = 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 : 357092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357092 -3011.3897 -3011.3897 1566.8239 -177.30174 317.78878 4559.9846 -3011.3897 0 357100 -3011.3921 -3011.3921 -460.7395 -561.95118 -1533.1308 712.8635 -3011.3921 0 357200 -3011.3936 -3011.3936 -50.75694 -34.025164 -285.92095 167.6753 -3011.3936 0 357300 -3011.3936 -3011.3936 -12.726579 -14.840506 -13.052227 -10.287003 -3011.3936 0 357400 -3011.3936 -3011.3936 -0.04319935 -1.4482 1.8057388 -0.48713684 -3011.3936 0 357500 -3011.3936 -3011.3936 -0.11583801 0.75134755 1.3806789 -2.4795405 -3011.3936 0 357600 -3011.3936 -3011.3936 -0.1270152 0.11762052 -0.067562305 -0.43110382 -3011.3936 0 357700 -3011.3936 -3011.3936 -0.19686688 -0.24352665 -0.1877591 -0.1593149 -3011.3936 0 357800 -3011.3936 -3011.3936 -0.027505873 -0.0011132186 -0.046267336 -0.035137063 -3011.3936 0 357900 -3011.3936 -3011.3936 0.015737746 -0.085620835 0.04715693 0.085677142 -3011.3936 0 358000 -3011.3936 -3011.3936 0.00078014874 -0.0015907083 0.0026733643 0.0012577903 -3011.3936 0 358100 -3011.3936 -3011.3936 7.8394731e-06 1.3401099e-05 9.3112919e-06 8.0602842e-07 -3011.3936 0 358144 -3011.3936 -3011.3936 1.4746131e-05 2.8342917e-05 -3.7618064e-05 5.351354e-05 -3011.3936 0 Loop time of 1.71909 on 1 procs for 1052 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 = -3011.38968057 -3011.39357275 -3011.39357275 Force two-norm initial, final = 4.51488 6.81518e-08 Force max component initial, final = 4.34366 5.09752e-08 Final line search alpha, max atom move = 1 5.09752e-08 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 78.70 Neigh | 0.13198 | 0.13198 | 0.13198 | 0.0 | 7.68 Comm | 0.063055 | 0.063055 | 0.063055 | 0.0 | 3.67 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.06 Other | | 0.1698 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 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 : 358144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358144 -3011.3804 -3011.3804 5.1717008 -122.82416 -13.927245 152.26651 -3011.3804 0 358200 -3011.3804 -3011.3804 -4.9424151 -7.509759 -4.1355536 -3.1819328 -3011.3804 0 358300 -3011.3804 -3011.3804 0.13281593 -0.31020136 0.9974034 -0.28875423 -3011.3804 0 358400 -3011.3804 -3011.3804 -0.00022995262 -0.00081967228 -0.00073997065 0.00086978509 -3011.3804 0 358500 -3011.3804 -3011.3804 -0.00064656421 -0.00028373262 -0.00053668854 -0.0011192715 -3011.3804 0 358600 -3011.3804 -3011.3804 -2.0531989e-06 -2.0940244e-06 2.858239e-06 -6.9238114e-06 -3011.3804 0 358636 -3011.3804 -3011.3804 6.1296633e-07 1.6468255e-06 4.3483044e-07 -2.4275695e-07 -3011.3804 0 Loop time of 0.786836 on 1 procs for 492 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 = -3011.38038906 -3011.38039999 -3011.38039999 Force two-norm initial, final = 0.199421 1.68098e-09 Force max component initial, final = 0.145055 1.56884e-09 Final line search alpha, max atom move = 1 1.56884e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65911 | 0.65911 | 0.65911 | 0.0 | 83.77 Neigh | 0.022188 | 0.022188 | 0.022188 | 0.0 | 2.82 Comm | 0.02905 | 0.02905 | 0.02905 | 0.0 | 3.69 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.06 Other | | 0.07588 | | | 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 = 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 : 358636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358636 -3011.5815 -3011.5815 -1133.3679 405.65149 -122.85668 -3682.8984 -3011.5815 0 358700 -3011.5842 -3011.5842 125.86598 268.07602 9.1674487 100.35448 -3011.5842 0 358800 -3011.5843 -3011.5843 -15.456475 -15.314631 -3.6968364 -27.357958 -3011.5843 0 358900 -3011.5843 -3011.5843 -0.86757154 -0.031892788 -1.4621856 -1.1086362 -3011.5843 0 359000 -3011.5843 -3011.5843 0.028011463 -0.12314775 0.5684368 -0.36125466 -3011.5843 0 359100 -3011.5843 -3011.5843 -3.9443572e-05 -0.00023202638 0.00032714059 -0.00021344493 -3011.5843 0 359200 -3011.5843 -3011.5843 -5.0641031e-06 -1.5638168e-05 -5.0441223e-07 9.5027114e-07 -3011.5843 0 359263 -3011.5843 -3011.5843 -5.6965702e-08 -8.9354166e-09 3.7587807e-08 -1.995495e-07 -3011.5843 0 Loop time of 1.18532 on 1 procs for 627 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 = -3011.58152451 -3011.58429955 -3011.58429955 Force two-norm initial, final = 3.66813 3.04107e-10 Force max component initial, final = 3.50848 1.90099e-10 Final line search alpha, max atom move = 1 1.90099e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89891 | 0.89891 | 0.89891 | 0.0 | 75.84 Neigh | 0.11205 | 0.11205 | 0.11205 | 0.0 | 9.45 Comm | 0.050316 | 0.050316 | 0.050316 | 0.0 | 4.24 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.05 Other | | 0.1232 | | | 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: 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 = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359263 -3011.9955 -3011.9955 -2272.5127 896.06282 -163.25142 -7550.3495 -3011.9955 0 359300 -3012.0065 -3012.0065 -40.709565 229.80599 -176.73693 -175.19775 -3012.0065 0 359400 -3012.0073 -3012.0073 -0.71123086 118.82281 -128.6608 7.7043011 -3012.0073 0 359500 -3012.0073 -3012.0073 7.7120792 7.3578007 7.1539669 8.62447 -3012.0073 0 359600 -3012.0073 -3012.0073 -7.7030681 -10.04841 2.0710028 -15.131797 -3012.0073 0 359700 -3012.0073 -3012.0073 0.83013793 1.053994 1.8413009 -0.40488106 -3012.0073 0 359800 -3012.0073 -3012.0073 0.18951993 0.24629901 -0.12440967 0.44667045 -3012.0073 0 359900 -3012.0073 -3012.0073 0.0072712471 0.012238654 0.010565885 -0.0009907977 -3012.0073 0 360000 -3012.0073 -3012.0073 -0.0005978097 0.006017944 -0.009920423 0.0021090499 -3012.0073 0 360100 -3012.0073 -3012.0073 2.4586915e-06 -8.1113726e-06 1.5526014e-05 -3.8567085e-08 -3012.0073 0 360200 -3012.0073 -3012.0073 -4.1996794e-07 -4.8444819e-07 -7.116286e-07 -6.3827032e-08 -3012.0073 0 360242 -3012.0073 -3012.0073 1.0160539e-07 2.950205e-08 9.2868003e-08 1.8244611e-07 -3012.0073 0 Loop time of 2.41627 on 1 procs for 979 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 = -3011.99549024 -3012.00734449 -3012.00734449 Force two-norm initial, final = 7.52357 2.03462e-10 Force max component initial, final = 7.19231 1.73795e-10 Final line search alpha, max atom move = 1 1.73795e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7111 | 1.7111 | 1.7111 | 0.0 | 70.82 Neigh | 0.36271 | 0.36271 | 0.36271 | 0.0 | 15.01 Comm | 0.096182 | 0.096182 | 0.096182 | 0.0 | 3.98 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.012325 | 0.012325 | 0.012325 | 0.0 | 0.51 Other | | 0.2337 | | | 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: 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 = 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 : 360242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360242 -3012.6271 -3012.6271 -3600.3729 974.23391 -379.18653 -11396.166 -3012.6271 0 360300 -3012.6535 -3012.6535 -258.31224 -221.17007 -82.654939 -471.1117 -3012.6535 0 360400 -3012.6545 -3012.6545 -92.102283 -168.22092 -21.914962 -86.170963 -3012.6545 0 360500 -3012.6546 -3012.6546 0.53316864 -2.3161469 4.6000071 -0.68435431 -3012.6546 0 360600 -3012.6546 -3012.6546 4.1941889 -8.1495725 9.1155161 11.616623 -3012.6546 0 360700 -3012.6546 -3012.6546 0.22698532 0.24394543 0.06378534 0.37322519 -3012.6546 0 360800 -3012.6546 -3012.6546 0.21014283 0.35709104 0.16355349 0.10978396 -3012.6546 0 360900 -3012.6546 -3012.6546 0.83406395 1.1071886 0.54642243 0.84858079 -3012.6546 0 361000 -3012.6546 -3012.6546 0.060925048 0.18280055 -0.13671261 0.13668721 -3012.6546 0 361058 -3012.6546 -3012.6546 0.23437534 0.4752655 0.15237771 0.075482802 -3012.6546 0 Loop time of 1.58509 on 1 procs for 816 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 = -3012.62712951 -3012.65457522 -3012.65457522 Force two-norm initial, final = 11.3225 0.000492974 Force max component initial, final = 10.8543 0.000452567 Final line search alpha, max atom move = 1 0.000452567 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1444 | 1.1444 | 1.1444 | 0.0 | 72.20 Neigh | 0.25057 | 0.25057 | 0.25057 | 0.0 | 15.81 Comm | 0.058176 | 0.058176 | 0.058176 | 0.0 | 3.67 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.06 Other | | 0.1309 | | | 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 = 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 : 361058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361058 -3013.4841 -3013.4841 -4788.2096 1284.6374 -546.32116 -15102.945 -3013.4841 0 361100 -3013.5302 -3013.5302 -412.35367 2577.3882 -2102.6552 -1711.794 -3013.5302 0 361200 -3013.533 -3013.533 -136.98419 139.14943 -625.89594 75.793948 -3013.533 0 361300 -3013.5334 -3013.5334 -5.9568147 -0.80119132 14.491587 -31.560839 -3013.5334 0 361400 -3013.5334 -3013.5334 -1.2948125 -16.777408 -17.738995 30.631965 -3013.5334 0 361500 -3013.5334 -3013.5334 -1.5122583 -0.57415627 -0.22940397 -3.7332146 -3013.5334 0 361600 -3013.5334 -3013.5334 0.035393474 0.073810485 -0.60061469 0.63298462 -3013.5334 0 361700 -3013.5334 -3013.5334 -0.087027978 -0.016340535 -0.046283081 -0.19846032 -3013.5334 0 361800 -3013.5334 -3013.5334 -0.0010834647 -0.0090619623 0.012478042 -0.0066664733 -3013.5334 0 361900 -3013.5334 -3013.5334 2.2459092e-05 -5.307766e-05 0.00020713087 -8.6675932e-05 -3013.5334 0 362000 -3013.5334 -3013.5334 4.1510632e-06 1.2967894e-05 -5.5592381e-06 5.0445341e-06 -3013.5334 0 362100 -3013.5334 -3013.5334 -6.1758435e-08 -7.5866154e-07 -5.4605209e-08 6.2799144e-07 -3013.5334 0 362146 -3013.5334 -3013.5334 -2.5123888e-07 -2.9638899e-07 -2.3900591e-07 -2.1832174e-07 -3013.5334 0 Loop time of 2.28572 on 1 procs for 1088 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 = -3013.48412906 -3013.53336151 -3013.53336151 Force two-norm initial, final = 15.0089 5.33156e-10 Force max component initial, final = 14.3819 2.82153e-10 Final line search alpha, max atom move = 1 2.82153e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7278 | 1.7278 | 1.7278 | 0.0 | 75.59 Neigh | 0.24652 | 0.24652 | 0.24652 | 0.0 | 10.79 Comm | 0.077458 | 0.077458 | 0.077458 | 0.0 | 3.39 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.06 Other | | 0.2324 | | | 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: 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 = 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 : 362146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362146 -3014.5739 -3014.5739 -5934.8923 1481.8073 -596.33781 -18690.146 -3014.5739 0 362200 -3014.6482 -3014.6482 257.02535 324.98705 345.81447 100.27453 -3014.6482 0 362300 -3014.6509 -3014.6509 -32.760005 -17.534769 -5.05904 -75.686206 -3014.6509 0 362400 -3014.6509 -3014.6509 35.328096 56.086289 29.313124 20.584876 -3014.6509 0 362500 -3014.6509 -3014.6509 -12.858443 5.4925915 -26.382727 -17.685195 -3014.6509 0 362600 -3014.6509 -3014.6509 0.070556748 -0.52847384 0.074137349 0.66600673 -3014.6509 0 362700 -3014.6509 -3014.6509 -0.084428173 -0.20199384 0.35910914 -0.41039982 -3014.6509 0 362800 -3014.6509 -3014.6509 0.010299651 0.00076355523 0.10021044 -0.070075038 -3014.6509 0 362900 -3014.6509 -3014.6509 0.00012173148 -0.034071739 0.007604212 0.026832722 -3014.6509 0 363000 -3014.6509 -3014.6509 0.0024097549 -0.0036051993 0.0046118128 0.0062226513 -3014.6509 0 363025 -3014.6509 -3014.6509 3.8229843e-05 0.00016402631 0.00055732367 -0.00060666045 -3014.6509 0 Loop time of 2.04267 on 1 procs for 879 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 = -3014.57389439 -3014.65094481 -3014.65094481 Force two-norm initial, final = 18.5677 8.07623e-07 Force max component initial, final = 17.7929 5.77538e-07 Final line search alpha, max atom move = 1 5.77538e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4704 | 1.4704 | 1.4704 | 0.0 | 71.98 Neigh | 0.28526 | 0.28526 | 0.28526 | 0.0 | 13.96 Comm | 0.085746 | 0.085746 | 0.085746 | 0.0 | 4.20 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.06 Other | | 0.1998 | | | 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: 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 = 197 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363025 -3015.9027 -3015.9027 -7128.5682 1521.8981 -768.49578 -22139.107 -3015.9027 0 363100 -3016.0102 -3016.0102 407.21117 -163.80997 1471.8395 -86.395979 -3016.0102 0 363200 -3016.0131 -3016.0131 10.242135 8.6609667 8.8708216 13.194617 -3016.0131 0 363300 -3016.0131 -3016.0131 -6.5212916 49.487859 -39.118606 -29.933127 -3016.0131 0 363400 -3016.0131 -3016.0131 1.4069607 -6.2201992 10.161261 0.27982051 -3016.0131 0 363500 -3016.0131 -3016.0131 -7.4631995 -5.8165575 -4.0017299 -12.571311 -3016.0131 0 363600 -3016.0131 -3016.0131 -0.10498346 -0.10992877 -0.13754504 -0.067476562 -3016.0131 0 363613 -3016.0131 -3016.0131 0.03133921 0.16883277 -0.070473641 -0.0043414981 -3016.0131 0 Loop time of 1.70323 on 1 procs for 588 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 = -3015.90270519 -3016.01310547 -3016.01310547 Force two-norm initial, final = 21.985 0.000232562 Force max component initial, final = 21.0691 0.000160599 Final line search alpha, max atom move = 1 0.000160599 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 63.18 Neigh | 0.39628 | 0.39628 | 0.39628 | 0.0 | 23.27 Comm | 0.074545 | 0.074545 | 0.074545 | 0.0 | 4.38 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.01298 | 0.01298 | 0.01298 | 0.0 | 0.76 Other | | 0.1432 | | | 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: 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 = 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 : 363613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363613 -3017.4724 -3017.4724 -8234.4395 1450.2921 -892.12826 -25261.482 -3017.4724 0 363700 -3017.6183 -3017.6183 -139.22764 4.7175207 -77.71047 -344.68997 -3017.6183 0 363800 -3017.6194 -3017.6194 -30.783298 11.03289 -83.141615 -20.24117 -3017.6194 0 363900 -3017.6195 -3017.6195 36.769701 14.921172 63.185006 32.202925 -3017.6195 0 364000 -3017.6195 -3017.6195 6.0512235 0.93437692 27.529716 -10.310422 -3017.6195 0 364100 -3017.6195 -3017.6195 -0.31087459 -0.63423423 -0.048892683 -0.24949684 -3017.6195 0 364200 -3017.6195 -3017.6195 -0.040692643 0.076424404 -0.16904326 -0.029459068 -3017.6195 0 364300 -3017.6195 -3017.6195 -0.0015882157 -0.00027582347 -0.0033206497 -0.001168174 -3017.6195 0 364400 -3017.6195 -3017.6195 -4.468129e-07 -9.8276644e-07 -5.2624949e-07 1.6857724e-07 -3017.6195 0 364446 -3017.6195 -3017.6195 -4.6180634e-08 -2.1302135e-07 1.0289395e-07 -2.8414496e-08 -3017.6195 0 Loop time of 1.93844 on 1 procs for 833 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 = -3017.47242823 -3017.61947724 -3017.61947724 Force two-norm initial, final = 25.0792 2.30327e-10 Force max component initial, final = 24.0307 2.02535e-10 Final line search alpha, max atom move = 1 2.02535e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3787 | 1.3787 | 1.3787 | 0.0 | 71.12 Neigh | 0.30939 | 0.30939 | 0.30939 | 0.0 | 15.96 Comm | 0.071466 | 0.071466 | 0.071466 | 0.0 | 3.69 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.06 Other | | 0.1776 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 223 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364446 -3019.2671 -3019.2671 -9303.7465 1211.3418 -791.66842 -28330.913 -3019.2671 0 364500 -3019.445 -3019.445 -12.096027 2974.5424 -724.20622 -2286.6243 -3019.445 0 364600 -3019.4513 -3019.4513 -38.731263 16.981475 -66.034056 -67.141207 -3019.4513 0 364700 -3019.4515 -3019.4515 6.2866198 -2.177407 13.887699 7.1495677 -3019.4515 0 364800 -3019.4515 -3019.4515 -13.960305 -19.29194 -10.128994 -12.459982 -3019.4515 0 364878 -3019.4515 -3019.4515 0.27953941 1.109546 0.75462576 -1.0255535 -3019.4515 0 Loop time of 1.86724 on 1 procs for 432 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 = -3019.26710635 -3019.45146806 -3019.45146806 Force two-norm initial, final = 28.0787 0.00174402 Force max component initial, final = 26.9381 0.00105436 Final line search alpha, max atom move = 1 0.00105436 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94481 | 0.94481 | 0.94481 | 0.0 | 50.60 Neigh | 0.59546 | 0.59546 | 0.59546 | 0.0 | 31.89 Comm | 0.094414 | 0.094414 | 0.094414 | 0.0 | 5.06 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.03 Other | | 0.2319 | | | 12.42 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: 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 = 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 : 364878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364878 -3021.2437 -3021.2437 -9773.8737 824.55928 -645.18758 -29500.993 -3021.2437 0 364900 -3021.426 -3021.426 1972.3274 -314.80409 8628.5535 -2396.7671 -3021.426 0 365000 -3021.4532 -3021.4532 -276.6452 50.918202 -555.65435 -325.19946 -3021.4532 0 365100 -3021.4534 -3021.4534 -41.23993 -82.467884 -9.8574138 -31.394491 -3021.4534 0 365200 -3021.4534 -3021.4534 1.1449741 12.179305 -8.6953316 -0.049050954 -3021.4534 0 365300 -3021.4534 -3021.4534 0.77229694 3.0243256 4.102161 -4.8095958 -3021.4534 0 365400 -3021.4534 -3021.4534 -0.40440761 0.48704084 -0.72955592 -0.97070775 -3021.4534 0 365500 -3021.4534 -3021.4534 -0.62209396 -0.39591639 -1.6845133 0.21414782 -3021.4534 0 365600 -3021.4534 -3021.4534 0.92712877 -1.4763903 1.7298689 2.5279077 -3021.4534 0 365700 -3021.4534 -3021.4534 -0.0059634693 0.014281139 -0.021625614 -0.010545933 -3021.4534 0 365702 -3021.4534 -3021.4534 -0.032615658 0.01460034 -0.10286899 -0.009578325 -3021.4534 0 Loop time of 1.61235 on 1 procs for 824 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 = -3021.24373349 -3021.45343023 -3021.45343023 Force two-norm initial, final = 29.2766 0.000108291 Force max component initial, final = 28.0363 9.77162e-05 Final line search alpha, max atom move = 1 9.77162e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 70.38 Neigh | 0.26239 | 0.26239 | 0.26239 | 0.0 | 16.27 Comm | 0.059591 | 0.059591 | 0.059591 | 0.0 | 3.70 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.05 Other | | 0.1546 | | | 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: 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 = 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 : 365702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365702 -3023.3024 -3023.3024 -9911.677 211.00957 -335.13907 -29610.901 -3023.3024 0 365800 -3023.5162 -3023.5162 -59.226814 42.239217 -2011.5091 1791.5894 -3023.5162 0 365900 -3023.5181 -3023.5181 31.489997 193.18586 -112.69023 13.974361 -3023.5181 0 366000 -3023.5181 -3023.5181 10.272948 9.9811228 23.464212 -2.6264894 -3023.5181 0 366100 -3023.5181 -3023.5181 -19.16232 15.025843 -44.530591 -27.982212 -3023.5181 0 366200 -3023.5182 -3023.5182 -7.2015922 3.8404593 -26.625962 1.1807261 -3023.5182 0 366300 -3023.5182 -3023.5182 -0.0067781739 0.12903408 0.2709659 -0.4203345 -3023.5182 0 366318 -3023.5182 -3023.5182 -0.045552141 -0.14783836 0.045941348 -0.034759406 -3023.5182 0 Loop time of 1.4413 on 1 procs for 616 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 = -3023.30236229 -3023.51815285 -3023.51815285 Force two-norm initial, final = 29.3936 0.000196807 Force max component initial, final = 28.126 0.000140334 Final line search alpha, max atom move = 1 0.000140334 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89697 | 0.89697 | 0.89697 | 0.0 | 62.23 Neigh | 0.34677 | 0.34677 | 0.34677 | 0.0 | 24.06 Comm | 0.05353 | 0.05353 | 0.05353 | 0.0 | 3.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.1432 | | | 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: 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 = 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 : 366318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366318 -3025.2791 -3025.2791 -9355.553 -733.9629 132.45871 -27465.155 -3025.2791 0 366400 -3025.4644 -3025.4644 148.14643 57.049644 268.67031 118.71934 -3025.4644 0 366500 -3025.4662 -3025.4662 27.093614 34.111178 29.693552 17.476112 -3025.4662 0 366600 -3025.4662 -3025.4662 12.182629 10.210897 36.926539 -10.58955 -3025.4662 0 366700 -3025.4662 -3025.4662 8.8170641 13.958815 8.2562669 4.2361109 -3025.4662 0 366800 -3025.4662 -3025.4662 -0.38494924 2.039354 -0.23725592 -2.9569457 -3025.4662 0 366900 -3025.4662 -3025.4662 0.22848321 0.39937697 0.063791018 0.22228164 -3025.4662 0 367000 -3025.4662 -3025.4662 0.0054630424 -0.073838484 0.083474226 0.0067533857 -3025.4662 0 367100 -3025.4662 -3025.4662 0.0073044863 -0.0055090472 0.013161901 0.014260605 -3025.4662 0 367200 -3025.4662 -3025.4662 2.2389758e-06 -8.9666798e-06 1.0483952e-05 5.199655e-06 -3025.4662 0 367300 -3025.4662 -3025.4662 5.7651743e-08 -2.0998176e-07 -1.5810656e-07 5.4104355e-07 -3025.4662 0 367323 -3025.4662 -3025.4662 2.1147656e-08 4.6051103e-08 3.7444259e-09 1.3647439e-08 -3025.4662 0 Loop time of 3.31615 on 1 procs for 1005 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 = -3025.27906891 -3025.46624075 -3025.46624075 Force two-norm initial, final = 27.2892 1.11026e-10 Force max component initial, final = 26.0742 4.36934e-11 Final line search alpha, max atom move = 1 4.36934e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4786 | 2.4786 | 2.4786 | 0.0 | 74.74 Neigh | 0.37268 | 0.37268 | 0.37268 | 0.0 | 11.24 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 3.37 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.04 Other | | 0.3516 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 367323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367323 -3026.9214 -3026.9214 -7611.8527 -1920.8103 1130.9041 -22045.652 -3026.9214 0 367400 -3027.0387 -3027.0387 223.15614 397.06234 -228.1275 500.53358 -3027.0387 0 367500 -3027.042 -3027.042 -183.63847 -100.95676 -260.24464 -189.71402 -3027.042 0 367600 -3027.0421 -3027.0421 -9.742276 84.844372 -109.44452 -4.6266827 -3027.0421 0 367700 -3027.0421 -3027.0421 7.1219109 -0.12924505 2.9893687 18.505609 -3027.0421 0 367800 -3027.0421 -3027.0421 0.4019657 1.8758609 -0.8329485 0.16298466 -3027.0421 0 367900 -3027.0421 -3027.0421 0.30395108 0.70577512 -0.011618772 0.21769688 -3027.0421 0 368000 -3027.0421 -3027.0421 0.028355847 -0.020106219 0.36692068 -0.26174692 -3027.0421 0 368100 -3027.0421 -3027.0421 0.0063690221 0.029861412 -0.16477919 0.15402484 -3027.0421 0 368200 -3027.0421 -3027.0421 -0.01774242 0.0015767521 -0.0084035601 -0.046400452 -3027.0421 0 368300 -3027.0421 -3027.0421 0.0036330032 0.016791647 0.0036870216 -0.0095796592 -3027.0421 0 368396 -3027.0421 -3027.0421 0.005317685 0.023159002 -0.012402858 0.0051969111 -3027.0421 0 Loop time of 2.55345 on 1 procs for 1073 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 = -3026.92143521 -3027.04206955 -3027.04206955 Force two-norm initial, final = 22.0208 2.57346e-05 Force max component initial, final = 20.9194 2.19664e-05 Final line search alpha, max atom move = 1 2.19664e-05 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7695 | 1.7695 | 1.7695 | 0.0 | 69.30 Neigh | 0.47365 | 0.47365 | 0.47365 | 0.0 | 18.55 Comm | 0.076715 | 0.076715 | 0.076715 | 0.0 | 3.00 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.04 Other | | 0.2322 | | | 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: 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 = 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 : 368396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368396 -3027.9365 -3027.9365 -4647.9714 -3077.2939 2272.5411 -13139.162 -3027.9365 0 368400 -3027.9608 -3027.9608 -192.79595 8737.9803 2273.3463 -11589.714 -3027.9608 0 368500 -3027.9784 -3027.9784 12.963882 -103.36446 -222.8576 365.11371 -3027.9784 0 368600 -3027.9786 -3027.9786 27.779066 -29.500689 29.276956 83.56093 -3027.9786 0 368700 -3027.9787 -3027.9787 2.6989339 3.6779098 4.8052664 -0.38637435 -3027.9787 0 368800 -3027.9787 -3027.9787 -2.8352919 -20.299199 9.3102382 2.4830854 -3027.9787 0 368900 -3027.9787 -3027.9787 -0.033589015 0.0045416948 -0.057002415 -0.048306326 -3027.9787 0 369000 -3027.9787 -3027.9787 -0.0005644434 -0.0004758164 -0.00065673821 -0.00056077559 -3027.9787 0 369100 -3027.9787 -3027.9787 -2.9990463e-05 0.00057438158 -0.00024243193 -0.00042192105 -3027.9787 0 369184 -3027.9787 -3027.9787 -4.9103548e-09 -2.297494e-08 -2.1707054e-08 2.995093e-08 -3027.9787 0 Loop time of 1.43492 on 1 procs for 788 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 = -3027.93647813 -3027.97865278 -3027.97865278 Force two-norm initial, final = 13.5722 2.13612e-10 Force max component initial, final = 12.4634 5.47314e-11 Final line search alpha, max atom move = 1 5.47314e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 70.50 Neigh | 0.24257 | 0.24257 | 0.24257 | 0.0 | 16.91 Comm | 0.056808 | 0.056808 | 0.056808 | 0.0 | 3.96 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1228 | | | 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 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 : 369184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369184 -3028.123 -3028.123 -965.55143 -4268.8758 3463.1547 -2090.9332 -3028.123 0 369200 -3028.1242 -3028.1242 -852.61352 -990.84154 -632.69921 -934.2998 -3028.1242 0 369300 -3028.1244 -3028.1244 -8.2479048 -9.7231998 -8.6325769 -6.3879378 -3028.1244 0 369400 -3028.1244 -3028.1244 3.1917559 5.2975772 -3.9183151 8.1960055 -3028.1244 0 369500 -3028.1244 -3028.1244 1.3310209 3.9746659 -0.00067015866 0.019066914 -3028.1244 0 369600 -3028.1244 -3028.1244 -0.0096078109 -0.035860313 -0.023830842 0.030867722 -3028.1244 0 369700 -3028.1244 -3028.1244 -6.8116856e-05 -2.9409463e-05 -1.3705215e-05 -0.00016123589 -3028.1244 0 369800 -3028.1244 -3028.1244 -1.4812641e-07 -2.2235828e-07 -7.2479312e-08 -1.4954165e-07 -3028.1244 0 369826 -3028.1244 -3028.1244 -1.0301602e-07 -1.0020735e-07 6.0828192e-09 -2.1492352e-07 -3028.1244 0 Loop time of 1.24175 on 1 procs for 642 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 = -3028.12304125 -3028.12437735 -3028.12437735 Force two-norm initial, final = 5.60959 3.04397e-10 Force max component initial, final = 4.04849 2.03827e-10 Final line search alpha, max atom move = 1 2.03827e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92892 | 0.92892 | 0.92892 | 0.0 | 74.81 Neigh | 0.12324 | 0.12324 | 0.12324 | 0.0 | 9.92 Comm | 0.055151 | 0.055151 | 0.055151 | 0.0 | 4.44 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.1336 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 112 Dangerous builds = 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 : 369826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369826 -3027.5167 -3027.5167 3054.7904 -4570.9276 4547.7097 9187.5892 -3027.5167 0 369900 -3027.5355 -3027.5355 -785.36882 -926.76787 -700.1291 -729.20949 -3027.5355 0 370000 -3027.536 -3027.536 47.528101 13.345879 37.964675 91.273749 -3027.536 0 370100 -3027.536 -3027.536 5.1840545 5.8246829 16.56681 -6.8393291 -3027.536 0 370200 -3027.536 -3027.536 -7.7165067 -2.940508 -6.8253881 -13.383624 -3027.536 0 370300 -3027.536 -3027.536 -0.25132635 -0.15842712 -0.29664587 -0.29890605 -3027.536 0 370332 -3027.536 -3027.536 -0.021344873 0.16711678 -0.16629337 -0.064858031 -3027.536 0 Loop time of 1.28613 on 1 procs for 506 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 = -3027.51669425 -3027.53598708 -3027.53598708 Force two-norm initial, final = 10.9976 0.000255382 Force max component initial, final = 8.71292 0.00015853 Final line search alpha, max atom move = 1 0.00015853 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75168 | 0.75168 | 0.75168 | 0.0 | 58.45 Neigh | 0.34446 | 0.34446 | 0.34446 | 0.0 | 26.78 Comm | 0.053819 | 0.053819 | 0.053819 | 0.0 | 4.18 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.04 Other | | 0.1355 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 370332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370332 -3026.3701 -3026.3701 5876.2813 -4890.3231 5112.2047 17406.962 -3026.3701 0 370400 -3026.4342 -3026.4342 191.60668 547.1823 -44.669692 72.30744 -3026.4342 0 370500 -3026.4354 -3026.4354 -3.1684715 -1.4995997 159.36519 -167.371 -3026.4354 0 370600 -3026.4355 -3026.4355 16.779035 9.5648982 33.874229 6.8979776 -3026.4355 0 370700 -3026.4355 -3026.4355 -0.35367392 -0.26447233 -0.66822343 -0.12832601 -3026.4355 0 370800 -3026.4355 -3026.4355 -0.18868916 -0.24761461 -0.72541097 0.40695811 -3026.4355 0 370900 -3026.4355 -3026.4355 -0.063766742 -0.12798569 -0.30628205 0.24296752 -3026.4355 0 371000 -3026.4355 -3026.4355 -0.038452399 0.055833625 -0.21485593 0.043665104 -3026.4355 0 371093 -3026.4355 -3026.4355 0.035029672 0.10562563 0.10295284 -0.10348945 -3026.4355 0 Loop time of 1.61642 on 1 procs for 761 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 = -3026.37008099 -3026.43546437 -3026.43546437 Force two-norm initial, final = 18.5799 0.000172621 Force max component initial, final = 16.5097 0.000100225 Final line search alpha, max atom move = 1 0.000100225 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 68.28 Neigh | 0.29428 | 0.29428 | 0.29428 | 0.0 | 18.21 Comm | 0.059634 | 0.059634 | 0.059634 | 0.0 | 3.69 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.05 Other | | 0.1577 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 371093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371093 -3025.2783 -3025.2783 6109.4691 1295.2912 -335.20689 17368.323 -3025.2783 0 371100 -3025.3202 -3025.3202 1531.4887 1289.8787 1361.4299 1943.1576 -3025.3202 0 371200 -3025.341 -3025.341 -70.27602 -334.75895 89.624948 34.305939 -3025.341 0 371300 -3025.3413 -3025.3413 -18.369976 -2.952064 -13.901387 -38.256477 -3025.3413 0 371400 -3025.3413 -3025.3413 20.660768 0.032430146 30.671836 31.278039 -3025.3413 0 371500 -3025.3413 -3025.3413 -0.45132839 -0.065373887 -0.44365285 -0.84495845 -3025.3413 0 371600 -3025.3413 -3025.3413 0.17337378 0.70481989 -0.072763742 -0.1119348 -3025.3413 0 371700 -3025.3413 -3025.3413 -0.036469923 -0.034690491 -0.038321331 -0.036397948 -3025.3413 0 371800 -3025.3413 -3025.3413 -1.6887031e-05 -5.3690418e-05 1.596545e-05 -1.2936124e-05 -3025.3413 0 371900 -3025.3413 -3025.3413 4.5287504e-07 -1.0442112e-06 9.8992781e-07 1.4129085e-06 -3025.3413 0 372000 -3025.3413 -3025.3413 2.2635405e-07 2.4088466e-07 3.2776346e-07 1.1041404e-07 -3025.3413 0 372009 -3025.3413 -3025.3413 -1.599459e-07 -1.8891858e-07 -1.5799931e-07 -1.3291981e-07 -3025.3413 0 Loop time of 1.91062 on 1 procs for 916 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.27825739 -3025.34131715 -3025.34131715 Force two-norm initial, final = 17.3175 2.6827e-10 Force max component initial, final = 16.4771 1.79272e-10 Final line search alpha, max atom move = 1 1.79272e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3395 | 1.3395 | 1.3395 | 0.0 | 70.11 Neigh | 0.33964 | 0.33964 | 0.33964 | 0.0 | 17.78 Comm | 0.069456 | 0.069456 | 0.069456 | 0.0 | 3.64 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.06 Other | | 0.1607 | | | 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 = 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 : 372009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372009 -3023.7734 -3023.7734 8187.8298 -3982.6094 4415.7064 24130.392 -3023.7734 0 372100 -3023.889 -3023.889 -170.20879 -2506.2542 936.52202 1059.1058 -3023.889 0 372200 -3023.8903 -3023.8903 -140.53937 -185.64157 -161.40239 -74.574154 -3023.8903 0 372300 -3023.8903 -3023.8903 -0.2385207 -1.4014139 -0.89332404 1.5791758 -3023.8903 0 372400 -3023.8903 -3023.8903 -1.308902 -0.33487779 -1.5609303 -2.030898 -3023.8903 0 372500 -3023.8903 -3023.8903 -0.22542573 -0.0032545744 0.24045199 -0.9134746 -3023.8903 0 372600 -3023.8903 -3023.8903 -0.10661542 0.42072208 -0.57045419 -0.17011416 -3023.8903 0 372700 -3023.8903 -3023.8903 0.4052226 0.64813433 0.47006867 0.097464804 -3023.8903 0 372800 -3023.8903 -3023.8903 0.15403769 0.096215471 0.20070379 0.16519382 -3023.8903 0 372900 -3023.8903 -3023.8903 -0.00091602854 -0.0016605362 -0.0051610615 0.004073512 -3023.8903 0 373000 -3023.8903 -3023.8903 -0.0089819495 9.942492e-05 -0.011399104 -0.01564617 -3023.8903 0 373100 -3023.8903 -3023.8903 -2.7445864e-06 -3.7264014e-05 -1.3855507e-06 3.0415805e-05 -3023.8903 0 373163 -3023.8903 -3023.8903 4.4680818e-08 1.5716817e-07 1.552835e-07 -1.7840921e-07 -3023.8903 0 Loop time of 2.53152 on 1 procs for 1154 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 = -3023.77340205 -3023.8903018 -3023.8903018 Force two-norm initial, final = 24.6379 2.83506e-10 Force max component initial, final = 22.8981 1.69288e-10 Final line search alpha, max atom move = 1 1.69288e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8434 | 1.8434 | 1.8434 | 0.0 | 72.82 Neigh | 0.33566 | 0.33566 | 0.33566 | 0.0 | 13.26 Comm | 0.11868 | 0.11868 | 0.11868 | 0.0 | 4.69 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.05 Other | | 0.2322 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 373163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373163 -3022.3395 -3022.3395 8241.4737 -3606.624 3999.3265 24331.718 -3022.3395 0 373200 -3022.4491 -3022.4491 -1050.7803 -535.63599 -2795.6874 178.98249 -3022.4491 0 373300 -3022.4559 -3022.4559 -50.900246 124.85508 -453.10458 175.54877 -3022.4559 0 373400 -3022.4561 -3022.4561 -9.2004569 -5.3721946 -22.074089 -0.15508696 -3022.4561 0 373500 -3022.4561 -3022.4561 11.381651 -5.0693755 7.7928502 31.421479 -3022.4561 0 373600 -3022.4561 -3022.4561 -2.6174965 -2.1283267 -2.7993035 -2.9248594 -3022.4561 0 373700 -3022.4561 -3022.4561 0.49549199 1.3354664 -0.24903081 0.40004036 -3022.4561 0 373800 -3022.4561 -3022.4561 0.94299315 1.6776779 0.82945644 0.32184514 -3022.4561 0 373900 -3022.4561 -3022.4561 -1.9770894 -3.2682823 -1.2203942 -1.4425917 -3022.4561 0 374000 -3022.4561 -3022.4561 -0.0013475239 0.0031915879 -0.012626469 0.0053923093 -3022.4561 0 374100 -3022.4561 -3022.4561 -0.00093455038 -0.0020284018 -0.0006681613 -0.00010708806 -3022.4561 0 374200 -3022.4561 -3022.4561 -6.447877e-05 -0.00014094916 0.00025241023 -0.00030489738 -3022.4561 0 374300 -3022.4561 -3022.4561 -2.2996642e-09 2.865527e-07 4.6006846e-07 -7.5352016e-07 -3022.4561 0 374399 -3022.4561 -3022.4561 -1.4418954e-08 1.5521758e-07 -8.3052475e-10 -1.9764392e-07 -3022.4561 0 Loop time of 2.82368 on 1 procs for 1236 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 = -3022.33947149 -3022.45611346 -3022.45611346 Force two-norm initial, final = 24.6962 2.47833e-10 Force max component initial, final = 23.0971 1.87606e-10 Final line search alpha, max atom move = 1 1.87606e-10 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1154 | 2.1154 | 2.1154 | 0.0 | 74.91 Neigh | 0.34264 | 0.34264 | 0.34264 | 0.0 | 12.13 Comm | 0.13005 | 0.13005 | 0.13005 | 0.0 | 4.61 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.05 Other | | 0.234 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 245 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374399 -3021.0602 -3021.0602 7435.0382 -3288.0858 3422.3807 22170.82 -3021.0602 0 374400 -3021.0656 -3021.0656 -5041.1935 -6552.7411 -4743.1983 -3827.641 -3021.0656 0 374500 -3021.156 -3021.156 1.0676897 112.42348 -92.315114 -16.9053 -3021.156 0 374600 -3021.1566 -3021.1566 -101.42512 -91.280364 -98.233865 -114.76115 -3021.1566 0 374700 -3021.1566 -3021.1566 -6.1216903 -1.3392373 -21.831857 4.8060239 -3021.1566 0 374800 -3021.1566 -3021.1566 2.5323807 -4.8793649 25.790015 -13.313508 -3021.1566 0 374900 -3021.1566 -3021.1566 1.1175342 2.2856065 0.35080137 0.71619468 -3021.1566 0 375000 -3021.1566 -3021.1566 0.81973148 1.1914733 1.0690954 0.19862575 -3021.1566 0 375100 -3021.1566 -3021.1566 0.29532161 -0.16215113 0.99734662 0.050769329 -3021.1566 0 375126 -3021.1566 -3021.1566 -0.50341258 -1.0445961 0.26788873 -0.73353035 -3021.1566 0 Loop time of 1.47144 on 1 procs for 727 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 = -3021.06023811 -3021.15660034 -3021.15660034 Force two-norm initial, final = 22.4689 0.00124328 Force max component initial, final = 21.0535 0.000992366 Final line search alpha, max atom move = 1 0.000992366 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98447 | 0.98447 | 0.98447 | 0.0 | 66.91 Neigh | 0.2917 | 0.2917 | 0.2917 | 0.0 | 19.82 Comm | 0.055063 | 0.055063 | 0.055063 | 0.0 | 3.74 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.05 Other | | 0.1393 | | | 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: 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 = 245 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 : 375126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375126 -3019.9834 -3019.9834 6413.4896 -2547.9896 2834.0641 18954.394 -3019.9834 0 375200 -3020.0514 -3020.0514 141.79118 235.05623 -12.369642 202.68694 -3020.0514 0 375300 -3020.0538 -3020.0538 18.709196 23.097694 34.416034 -1.3861384 -3020.0538 0 375400 -3020.0538 -3020.0538 63.475417 82.346699 52.473475 55.606078 -3020.0538 0 375500 -3020.0538 -3020.0538 -2.0387572 1.0832173 -1.6681495 -5.5313393 -3020.0538 0 375600 -3020.0538 -3020.0538 0.34832019 13.825538 -17.656635 4.8760577 -3020.0538 0 375700 -3020.0538 -3020.0538 -0.12464732 -0.35589331 0.12881177 -0.14686042 -3020.0538 0 375703 -3020.0538 -3020.0538 0.1505799 0.33490334 0.10910278 0.0077335794 -3020.0538 0 Loop time of 1.32158 on 1 procs for 577 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 = -3019.98344349 -3020.05381791 -3020.05381791 Force two-norm initial, final = 19.1535 0.000400038 Force max component initial, final = 18.0051 0.000318242 Final line search alpha, max atom move = 1 0.000318242 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86966 | 0.86966 | 0.86966 | 0.0 | 65.80 Neigh | 0.28372 | 0.28372 | 0.28372 | 0.0 | 21.47 Comm | 0.058613 | 0.058613 | 0.058613 | 0.0 | 4.44 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.04 Other | | 0.1088 | | | 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: 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 = 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 : 375703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375703 -3019.135 -3019.135 5010.9728 -2138.08 2153.9525 15017.046 -3019.135 0 375800 -3019.1791 -3019.1791 -1739.7995 -1442.2163 -2127.4673 -1649.7149 -3019.1791 0 375900 -3019.1795 -3019.1795 -9.7011691 -72.842726 15.315452 28.423767 -3019.1795 0 376000 -3019.1795 -3019.1795 6.3452138 9.3228141 2.7546603 6.9581669 -3019.1795 0 376100 -3019.1795 -3019.1795 -1.5278908 -2.2394077 1.1929977 -3.5372623 -3019.1795 0 376177 -3019.1795 -3019.1795 0.15913719 0.24543443 0.11211885 0.11985829 -3019.1795 0 Loop time of 1.58411 on 1 procs for 474 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 = -3019.13495027 -3019.17949193 -3019.17949193 Force two-norm initial, final = 15.1739 0.000508702 Force max component initial, final = 14.2692 0.000233276 Final line search alpha, max atom move = 1 0.000233276 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 67.54 Neigh | 0.38946 | 0.38946 | 0.38946 | 0.0 | 24.59 Comm | 0.043436 | 0.043436 | 0.043436 | 0.0 | 2.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.04 Other | | 0.08072 | | | 5.10 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 244 Dangerous builds = 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 : 376177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376177 -3018.5229 -3018.5229 3607.4672 -1642.2605 1554.1968 10910.465 -3018.5229 0 376200 -3018.5443 -3018.5443 -610.12312 -411.14925 -1103.7998 -315.42028 -3018.5443 0 376300 -3018.5465 -3018.5465 -202.80588 -95.358038 -593.61142 80.551833 -3018.5465 0 376400 -3018.5465 -3018.5465 -18.809564 34.379709 -31.522548 -59.285852 -3018.5465 0 376500 -3018.5465 -3018.5465 2.3682068 1.6893579 2.2387795 3.1764829 -3018.5465 0 376600 -3018.5465 -3018.5465 1.8329345 5.1357702 0.31449699 0.048536389 -3018.5465 0 376700 -3018.5465 -3018.5465 -0.212456 -0.14625231 -0.1902215 -0.30089419 -3018.5465 0 376800 -3018.5465 -3018.5465 -0.00016749338 -0.00079969382 -0.00053304126 0.00083025493 -3018.5465 0 376900 -3018.5465 -3018.5465 -3.7627122e-06 -2.2636071e-06 -3.2838543e-06 -5.7406754e-06 -3018.5465 0 377000 -3018.5465 -3018.5465 1.8539951e-07 1.5028105e-07 -1.3889007e-07 5.4480756e-07 -3018.5465 0 377029 -3018.5465 -3018.5465 -8.9851753e-07 -1.1806067e-07 -1.8604991e-06 -7.1699283e-07 -3018.5465 0 Loop time of 1.77808 on 1 procs for 852 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 = -3018.5229124 -3018.54650144 -3018.54650144 Force two-norm initial, final = 11.0261 1.91773e-09 Force max component initial, final = 10.3695 1.76854e-09 Final line search alpha, max atom move = 1 1.76854e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 74.02 Neigh | 0.21007 | 0.21007 | 0.21007 | 0.0 | 11.81 Comm | 0.068412 | 0.068412 | 0.068412 | 0.0 | 3.85 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.06 Other | | 0.1822 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 377029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377029 -3018.1526 -3018.1526 2156.7234 -897.62873 871.84401 6495.9548 -3018.1526 0 377100 -3018.1611 -3018.1611 -37.2862 -35.462167 -29.334285 -47.062149 -3018.1611 0 377200 -3018.1612 -3018.1612 5.7946554 10.295307 -1.2360879 8.3247475 -3018.1612 0 377300 -3018.1613 -3018.1613 -1.7468966 -0.90397201 -1.7098073 -2.6269104 -3018.1613 0 377400 -3018.1613 -3018.1613 -0.26542574 -0.27599933 -0.25908941 -0.26118848 -3018.1613 0 377500 -3018.1613 -3018.1613 0.30798845 0.23792885 0.22611306 0.45992345 -3018.1613 0 377600 -3018.1613 -3018.1613 0.015220886 0.00012477552 0.061112115 -0.015574233 -3018.1613 0 377617 -3018.1613 -3018.1613 -0.016580643 0.0077374752 -0.021542514 -0.035936891 -3018.1613 0 Loop time of 1.74943 on 1 procs for 588 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 = -3018.15256562 -3018.16125412 -3018.16125412 Force two-norm initial, final = 6.55621 4.49675e-05 Force max component initial, final = 6.17498 3.41611e-05 Final line search alpha, max atom move = 1 3.41611e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 70.27 Neigh | 0.29872 | 0.29872 | 0.29872 | 0.0 | 17.08 Comm | 0.049994 | 0.049994 | 0.049994 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.04 Other | | 0.1704 | | | 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: 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 = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377617 -3018.0235 -3018.0235 696.74253 -411.63512 298.69745 2203.1652 -3018.0235 0 377700 -3018.0246 -3018.0246 -186.96975 -43.54876 -237.84043 -279.52007 -3018.0246 0 377800 -3018.0246 -3018.0246 2.4335842 5.3129441 -8.4973136 10.485122 -3018.0246 0 377900 -3018.0246 -3018.0246 0.40100466 1.1517776 1.2079182 -1.1566818 -3018.0246 0 378000 -3018.0246 -3018.0246 -0.011622738 -0.13854907 0.089669125 0.014011727 -3018.0246 0 378100 -3018.0246 -3018.0246 0.07713372 0.068445449 0.075267249 0.087688463 -3018.0246 0 378200 -3018.0246 -3018.0246 0.00023003422 0.0013917394 -0.0024521302 0.0017504934 -3018.0246 0 378300 -3018.0246 -3018.0246 -0.00011043042 -0.00014952563 -7.5723655e-05 -0.00010604197 -3018.0246 0 378312 -3018.0246 -3018.0246 -2.9220043e-05 -7.5132076e-05 1.4512447e-06 -1.3979297e-05 -3018.0246 0 Loop time of 1.25756 on 1 procs for 695 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 = -3018.0235244 -3018.0246142 -3018.0246142 Force two-norm initial, final = 2.24686 1.37611e-07 Force max component initial, final = 2.09453 7.14303e-08 Final line search alpha, max atom move = 1 7.14303e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91513 | 0.91513 | 0.91513 | 0.0 | 72.77 Neigh | 0.1767 | 0.1767 | 0.1767 | 0.0 | 14.05 Comm | 0.060708 | 0.060708 | 0.060708 | 0.0 | 4.83 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.1041 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59739 ave 59739 max 59739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59739 Ave neighs/atom = 514.991 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378312 -3018.1354 -3018.1354 -603.27801 243.13628 -257.5237 -1795.4466 -3018.1354 0 378400 -3018.1361 -3018.1361 2.6020467 -6.1407055 -11.829964 25.77681 -3018.1361 0 378500 -3018.1361 -3018.1361 0.44232161 1.3067492 -0.20686621 0.22708188 -3018.1361 0 378600 -3018.1361 -3018.1361 1.4877053 2.349887 0.33082136 1.7824076 -3018.1361 0 378700 -3018.1361 -3018.1361 0.025704961 -0.039418122 0.049881559 0.066651446 -3018.1361 0 378800 -3018.1361 -3018.1361 0.050956105 0.074116567 -0.035021408 0.11377316 -3018.1361 0 378900 -3018.1361 -3018.1361 0.0068589189 0.0028008798 0.01174383 0.006032047 -3018.1361 0 379000 -3018.1361 -3018.1361 0.00045897951 8.6279555e-05 0.00064309614 0.00064756285 -3018.1361 0 379100 -3018.1361 -3018.1361 -1.3661583e-06 -2.6199397e-06 -8.1276654e-07 -6.6576863e-07 -3018.1361 0 379180 -3018.1361 -3018.1361 -1.8975799e-07 -2.3556306e-07 -2.6891165e-07 -6.4799265e-08 -3018.1361 0 Loop time of 2.13434 on 1 procs for 868 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 = -3018.13543812 -3018.13612066 -3018.13612066 Force two-norm initial, final = 1.81136 3.76362e-10 Force max component initial, final = 1.70697 2.55654e-10 Final line search alpha, max atom move = 1 2.55654e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 75.12 Neigh | 0.228 | 0.228 | 0.228 | 0.0 | 10.68 Comm | 0.095991 | 0.095991 | 0.095991 | 0.0 | 4.50 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.04 Other | | 0.2059 | | | 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: 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 = 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 : 379180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379180 -3018.4882 -3018.4882 -1889.5747 937.78636 -795.32025 -5811.1902 -3018.4882 0 379200 -3018.4945 -3018.4945 -948.66956 -229.16881 -1645.2109 -971.629 -3018.4945 0 379300 -3018.4954 -3018.4954 -29.499406 40.602751 -117.35166 -11.74931 -3018.4954 0 379400 -3018.4954 -3018.4954 1.5519401 6.3692717 1.2970339 -3.0104854 -3018.4954 0 379500 -3018.4954 -3018.4954 1.6165399 2.1115781 1.4658218 1.2722196 -3018.4954 0 379600 -3018.4954 -3018.4954 -0.59281701 -1.7338101 0.56234573 -0.60698665 -3018.4954 0 379700 -3018.4954 -3018.4954 -0.0085408381 0.35483361 -0.5307279 0.15027177 -3018.4954 0 379800 -3018.4954 -3018.4954 -0.41505839 -0.64385279 0.12609811 -0.72742048 -3018.4954 0 379900 -3018.4954 -3018.4954 0.031054813 0.031531487 0.029202765 0.032430187 -3018.4954 0 380000 -3018.4954 -3018.4954 0.0035904476 0.0013040006 -0.0017088291 0.011176171 -3018.4954 0 380100 -3018.4954 -3018.4954 0.00037733253 0.000571928 0.00026144962 0.00029861998 -3018.4954 0 380200 -3018.4954 -3018.4954 1.7866724e-06 1.3645232e-06 1.9794801e-06 2.0160137e-06 -3018.4954 0 380283 -3018.4954 -3018.4954 -1.3145221e-07 -1.018708e-07 -6.8228767e-08 -2.2425706e-07 -3018.4954 0 Loop time of 2.21871 on 1 procs for 1103 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 = -3018.48820967 -3018.49540427 -3018.49540427 Force two-norm initial, final = 5.87923 2.49221e-10 Force max component initial, final = 5.52467 2.13201e-10 Final line search alpha, max atom move = 1 2.13201e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7015 | 1.7015 | 1.7015 | 0.0 | 76.69 Neigh | 0.20491 | 0.20491 | 0.20491 | 0.0 | 9.24 Comm | 0.085961 | 0.085961 | 0.085961 | 0.0 | 3.87 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.05 Other | | 0.2249 | | | 10.13 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: 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 = 166 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 : 380283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380283 -3019.0809 -3019.0809 -3201.8957 1424.0896 -1334.8372 -9694.9394 -3019.0809 0 380300 -3019.0983 -3019.0983 -209.12832 -560.5937 -1773.5386 1706.7474 -3019.0983 0 380400 -3019.1011 -3019.1011 18.656652 89.71464 118.57341 -152.31809 -3019.1011 0 380500 -3019.1012 -3019.1012 16.959978 16.549295 16.159716 18.170922 -3019.1012 0 380600 -3019.1012 -3019.1012 0.92965177 0.65170335 1.5614506 0.57580137 -3019.1012 0 380700 -3019.1012 -3019.1012 -1.7823607 2.3944687 -3.5021518 -4.2393991 -3019.1012 0 380773 -3019.1012 -3019.1012 0.25520586 0.079669213 -0.32587906 1.0118274 -3019.1012 0 Loop time of 1.58604 on 1 procs for 490 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 = -3019.08087226 -3019.10122206 -3019.10122206 Force two-norm initial, final = 9.78888 0.00106849 Force max component initial, final = 9.21604 0.000961855 Final line search alpha, max atom move = 1 0.000961855 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 69.28 Neigh | 0.3183 | 0.3183 | 0.3183 | 0.0 | 20.07 Comm | 0.072232 | 0.072232 | 0.072232 | 0.0 | 4.55 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.03 Other | | 0.09598 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 380773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380773 -3019.9102 -3019.9102 -4416.9305 1798.8306 -1812.071 -13237.551 -3019.9102 0 380800 -3019.9461 -3019.9461 36.28523 -424.00435 375.61614 157.2439 -3019.9461 0 380900 -3019.9492 -3019.9492 110.39832 207.13396 85.71744 38.343575 -3019.9492 0 381000 -3019.9493 -3019.9493 -5.6195525 -17.872038 -0.30010472 1.3134849 -3019.9493 0 381100 -3019.9493 -3019.9493 -17.931837 -10.461941 -22.776859 -20.55671 -3019.9493 0 381200 -3019.9493 -3019.9493 -1.3327341 2.0625771 -2.105688 -3.9550914 -3019.9493 0 381300 -3019.9493 -3019.9493 1.9329771 0.83052366 2.0373069 2.9311008 -3019.9493 0 381400 -3019.9493 -3019.9493 0.049297447 0.48871728 -0.29609447 -0.044730471 -3019.9493 0 381500 -3019.9493 -3019.9493 0.055153917 -0.0021704385 0.2421593 -0.074527105 -3019.9493 0 381600 -3019.9493 -3019.9493 0.0016514652 0.0018583155 0.0077334554 -0.0046373754 -3019.9493 0 381700 -3019.9493 -3019.9493 0.0030693231 -0.0046753126 0.011965333 0.0019179493 -3019.9493 0 381800 -3019.9493 -3019.9493 -4.1160183e-05 -1.7012015e-05 2.1240385e-05 -0.00012770892 -3019.9493 0 381900 -3019.9493 -3019.9493 1.1236403e-07 -1.3804823e-06 6.3221823e-07 1.0853561e-06 -3019.9493 0 381979 -3019.9493 -3019.9493 -8.4404701e-08 -6.7613639e-08 -3.1390447e-07 1.28304e-07 -3019.9493 0 Loop time of 3.53484 on 1 procs for 1206 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 = -3019.91017298 -3019.94926902 -3019.94926902 Force two-norm initial, final = 13.3549 3.44984e-10 Force max component initial, final = 12.5816 2.98288e-10 Final line search alpha, max atom move = 1 2.98288e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5944 | 2.5944 | 2.5944 | 0.0 | 73.39 Neigh | 0.53609 | 0.53609 | 0.53609 | 0.0 | 15.17 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 3.61 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.04 Other | | 0.2751 | | | 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: 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 = 208 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381979 -3020.9665 -3020.9665 -5471.1132 2312.2954 -2260.0708 -16465.564 -3020.9665 0 382000 -3021.0212 -3021.0212 11.256533 -997.72109 -216.0497 1247.5404 -3021.0212 0 382100 -3021.0281 -3021.0281 40.696654 61.274492 28.819488 31.995983 -3021.0281 0 382200 -3021.0283 -3021.0283 -47.16701 -21.77999 -91.207554 -28.513486 -3021.0283 0 382300 -3021.0283 -3021.0283 -12.898034 -15.576531 -49.949431 26.831859 -3021.0283 0 382400 -3021.0283 -3021.0283 -6.751641 -7.7899606 -8.3617287 -4.1032338 -3021.0283 0 382500 -3021.0283 -3021.0283 -0.24152299 3.8754858 -1.039579 -3.5604758 -3021.0283 0 382543 -3021.0283 -3021.0283 -0.6954423 -0.36826791 -1.0306539 -0.68740511 -3021.0283 0 Loop time of 1.38102 on 1 procs for 564 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 = -3020.96653434 -3021.0282939 -3021.0282939 Force two-norm initial, final = 16.6257 0.00138286 Force max component initial, final = 15.646 0.00097911 Final line search alpha, max atom move = 1 0.00097911 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91372 | 0.91372 | 0.91372 | 0.0 | 66.16 Neigh | 0.30259 | 0.30259 | 0.30259 | 0.0 | 21.91 Comm | 0.051579 | 0.051579 | 0.051579 | 0.0 | 3.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1122 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382543 -3022.2239 -3022.2239 -6439.9945 2790.0549 -2886.9558 -19223.083 -3022.2239 0 382600 -3022.3061 -3022.3061 600.45237 395.96463 1623.5436 -218.15117 -3022.3061 0 382700 -3022.3093 -3022.3093 12.439689 4.634528 6.7744434 25.910095 -3022.3093 0 382800 -3022.3094 -3022.3094 -3.5225674 26.808789 1.5614283 -38.937919 -3022.3094 0 382900 -3022.3094 -3022.3094 1.4777028 6.180465 2.5062859 -4.2536424 -3022.3094 0 383000 -3022.3094 -3022.3094 0.27967389 -0.70242032 0.73773753 0.80370446 -3022.3094 0 383100 -3022.3094 -3022.3094 -0.033500555 -0.046267866 -0.050371826 -0.0038619742 -3022.3094 0 383200 -3022.3094 -3022.3094 -0.015371578 0.025496726 -0.0070023146 -0.064609144 -3022.3094 0 383300 -3022.3094 -3022.3094 -1.021768e-05 -4.0334539e-05 1.5568896e-05 -5.8873957e-06 -3022.3094 0 383400 -3022.3094 -3022.3094 -1.9251178e-06 -5.6325266e-06 5.9378941e-07 -7.366161e-07 -3022.3094 0 383408 -3022.3094 -3022.3094 8.8399449e-09 5.1546026e-08 -2.5854972e-08 8.2877993e-10 -3022.3094 0 Loop time of 2.05987 on 1 procs for 865 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 = -3022.22393166 -3022.30937496 -3022.30937496 Force two-norm initial, final = 19.4525 6.05066e-10 Force max component initial, final = 18.2612 1.47728e-10 Final line search alpha, max atom move = 1 1.47728e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4891 | 1.4891 | 1.4891 | 0.0 | 72.29 Neigh | 0.28601 | 0.28601 | 0.28601 | 0.0 | 13.88 Comm | 0.092921 | 0.092921 | 0.092921 | 0.0 | 4.51 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.05 Other | | 0.1905 | | | 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: 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 = 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 : 383408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383408 -3023.6305 -3023.6305 -7223.2679 3023.9833 -3399.4426 -21294.344 -3023.6305 0 383500 -3023.734 -3023.734 -175.53428 -255.68641 -416.16587 145.24945 -3023.734 0 383600 -3023.7349 -3023.7349 6.9827645 131.29681 -37.097524 -73.250994 -3023.7349 0 383700 -3023.7349 -3023.7349 27.296989 27.316089 17.754339 36.82054 -3023.7349 0 383800 -3023.7349 -3023.7349 0.56307959 0.93998839 0.85345895 -0.10420857 -3023.7349 0 383900 -3023.7349 -3023.7349 -2.9319367 -3.503324 -1.5149186 -3.7775675 -3023.7349 0 384000 -3023.7349 -3023.7349 -0.064559038 -0.1261741 -0.050758788 -0.016744224 -3023.7349 0 384100 -3023.7349 -3023.7349 -0.0062702812 -0.0057191616 -0.0016991488 -0.011392533 -3023.7349 0 384200 -3023.7349 -3023.7349 -5.3403318e-06 3.499563e-05 2.8834267e-05 -7.9850893e-05 -3023.7349 0 384300 -3023.7349 -3023.7349 -5.8423735e-07 -9.7770066e-07 -1.6141215e-06 8.3911014e-07 -3023.7349 0 384387 -3023.7349 -3023.7349 -2.8427269e-07 -1.1464963e-06 -4.2893429e-07 7.2261255e-07 -3023.7349 0 Loop time of 2.28561 on 1 procs for 979 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 = -3023.63045971 -3023.73489943 -3023.73489943 Force two-norm initial, final = 21.5494 1.36092e-09 Force max component initial, final = 20.2221 1.08826e-09 Final line search alpha, max atom move = 1 1.08826e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6204 | 1.6204 | 1.6204 | 0.0 | 70.90 Neigh | 0.33631 | 0.33631 | 0.33631 | 0.0 | 14.71 Comm | 0.081782 | 0.081782 | 0.081782 | 0.0 | 3.58 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0092096 | 0.0092096 | 0.0092096 | 0.0 | 0.40 Other | | 0.2376 | | | 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: 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 = 242 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384387 -3025.0887 -3025.0887 -7155.5422 3388.2375 -3736.3762 -21118.488 -3025.0887 0 384400 -3025.1757 -3025.1757 -118.1731 -981.67407 731.32136 -104.16659 -3025.1757 0 384500 -3025.1956 -3025.1956 41.12286 -166.85668 202.10705 88.11821 -3025.1956 0 384600 -3025.1957 -3025.1957 -6.7300326 -6.0410127 -16.263261 2.1141756 -3025.1957 0 384700 -3025.1957 -3025.1957 -62.203687 -106.83841 -18.448509 -61.324145 -3025.1957 0 384800 -3025.1957 -3025.1957 1.9462487 0.17399765 3.1109213 2.5538273 -3025.1957 0 384900 -3025.1957 -3025.1957 -0.083187587 -0.19270467 -0.10185818 0.045000087 -3025.1957 0 384919 -3025.1957 -3025.1957 0.090631584 -0.056973072 0.23377254 0.095095284 -3025.1957 0 Loop time of 1.53401 on 1 procs for 532 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 = -3025.08868806 -3025.19571713 -3025.19571713 Force two-norm initial, final = 21.5155 0.000294624 Force max component initial, final = 20.0479 0.000221863 Final line search alpha, max atom move = 1 0.000221863 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93445 | 0.93445 | 0.93445 | 0.0 | 60.92 Neigh | 0.40903 | 0.40903 | 0.40903 | 0.0 | 26.66 Comm | 0.075656 | 0.075656 | 0.075656 | 0.0 | 4.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.04 Other | | 0.114 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 282 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384919 -3026.4249 -3026.4249 -6417.7571 3561.573 -3894.5743 -18920.27 -3026.4249 0 385000 -3026.5112 -3026.5112 -1388.8856 2112.2261 -3942.1441 -2336.7388 -3026.5112 0 385100 -3026.5122 -3026.5122 -49.456887 -127.92053 20.030788 -40.480924 -3026.5122 0 385200 -3026.5123 -3026.5123 -22.385795 111.81261 -5.3434307 -173.62656 -3026.5123 0 385300 -3026.5123 -3026.5123 2.6281403 0.92869154 4.4084811 2.5472483 -3026.5123 0 385400 -3026.5123 -3026.5123 -0.13732058 -0.74275797 0.53244103 -0.20164479 -3026.5123 0 385500 -3026.5123 -3026.5123 0.0017322415 -1.7888811 -1.8382131 3.6322909 -3026.5123 0 385600 -3026.5123 -3026.5123 0.63967528 0.058798426 1.0577251 0.80250232 -3026.5123 0 385700 -3026.5123 -3026.5123 -0.52349978 -0.85760553 -0.23890362 -0.4739902 -3026.5123 0 385800 -3026.5123 -3026.5123 -0.34209383 -0.0014486732 -0.15694522 -0.8678876 -3026.5123 0 385900 -3026.5123 -3026.5123 -0.045939362 -0.10222538 0.34226829 -0.37786099 -3026.5123 0 386000 -3026.5123 -3026.5123 0.0078491776 -0.041447731 0.015685763 0.049309501 -3026.5123 0 386100 -3026.5123 -3026.5123 0.0046836349 0.039097906 -0.02295994 -0.0020870618 -3026.5123 0 386177 -3026.5123 -3026.5123 -0.00072455625 -0.00014332205 -1.931686e-05 -0.0020110298 -3026.5123 0 Loop time of 2.91608 on 1 procs for 1258 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 = -3026.42485261 -3026.51226941 -3026.51226941 Force two-norm initial, final = 19.4592 4.16172e-06 Force max component initial, final = 17.9549 1.90855e-06 Final line search alpha, max atom move = 1 1.90855e-06 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1917 | 2.1917 | 2.1917 | 0.0 | 75.16 Neigh | 0.31647 | 0.31647 | 0.31647 | 0.0 | 10.85 Comm | 0.096346 | 0.096346 | 0.096346 | 0.0 | 3.30 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.05 Other | | 0.3098 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 212 Dangerous builds = 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 : 386177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386177 -3027.3957 -3027.3957 -4622.2781 3520.7713 -3832.2426 -13555.363 -3027.3957 0 386200 -3027.4351 -3027.4351 -230.9173 -736.92503 362.92443 -318.75129 -3027.4351 0 386300 -3027.44 -3027.44 111.08791 -9.7878068 243.89209 99.159454 -3027.44 0 386400 -3027.44 -3027.44 -39.555493 -25.71257 -7.4733687 -85.480542 -3027.44 0 386500 -3027.44 -3027.44 4.7301386 2.7252655 2.5378905 8.9272599 -3027.44 0 386600 -3027.44 -3027.44 0.24968048 1.0423592 0.58110616 -0.87442389 -3027.44 0 386700 -3027.44 -3027.44 0.1500953 2.308915 -2.4110689 0.55243985 -3027.44 0 386800 -3027.44 -3027.44 0.084684804 -0.18990626 0.079130935 0.36482974 -3027.44 0 386900 -3027.44 -3027.44 0.031847407 0.018700341 0.023586702 0.053255178 -3027.44 0 387000 -3027.44 -3027.44 0.0011565146 0.0041269505 -0.00017106604 -0.00048634071 -3027.44 0 387069 -3027.44 -3027.44 -9.3920427e-06 -9.2053707e-06 -1.0380219e-05 -8.590538e-06 -3027.44 0 Loop time of 2.19377 on 1 procs for 892 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 = -3027.39567253 -3027.44003973 -3027.44003973 Force two-norm initial, final = 14.3499 1.85061e-08 Force max component initial, final = 12.8598 9.8466e-09 Final line search alpha, max atom move = 1 9.8466e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6324 | 1.6324 | 1.6324 | 0.0 | 74.41 Neigh | 0.23947 | 0.23947 | 0.23947 | 0.0 | 10.92 Comm | 0.065348 | 0.065348 | 0.065348 | 0.0 | 2.98 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.05 Other | | 0.2554 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 198 Dangerous builds = 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 : 387069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387069 -3027.7177 -3027.7177 -1425.8658 3328.5187 -3232.9952 -4373.1209 -3027.7177 0 387100 -3027.7221 -3027.7221 -213.30938 -82.605919 27.550427 -584.87266 -3027.7221 0 387200 -3027.7225 -3027.7225 11.796281 24.126181 33.748642 -22.48598 -3027.7225 0 387300 -3027.7225 -3027.7225 -0.8662454 -1.9820477 -1.8255085 1.20882 -3027.7225 0 387400 -3027.7225 -3027.7225 -0.89756421 1.095145 -4.9807631 1.1929256 -3027.7225 0 387426 -3027.7225 -3027.7225 -0.26875594 1.1373947 -0.52341422 -1.4202483 -3027.7225 0 Loop time of 0.950777 on 1 procs for 357 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 = -3027.71766889 -3027.7224955 -3027.7224955 Force two-norm initial, final = 6.18728 0.00189396 Force max component initial, final = 4.14784 0.00134712 Final line search alpha, max atom move = 1 0.00134712 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6148 | 0.6148 | 0.6148 | 0.0 | 64.66 Neigh | 0.2292 | 0.2292 | 0.2292 | 0.0 | 24.11 Comm | 0.031911 | 0.031911 | 0.031911 | 0.0 | 3.36 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.04 Other | | 0.07435 | | | 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: 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 = 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 : 387426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387426 -3027.2036 -3027.2036 2763.1898 2878.2569 -2230.4238 7641.7361 -3027.2036 0 387500 -3027.2162 -3027.2162 119.26322 118.37946 166.82119 72.589021 -3027.2162 0 387600 -3027.2164 -3027.2164 66.64588 92.445903 0.16405416 107.32768 -3027.2164 0 387700 -3027.2164 -3027.2164 -11.319691 -18.292814 -2.7220393 -12.944221 -3027.2164 0 387800 -3027.2164 -3027.2164 0.4042012 0.32461098 0.30009647 0.58789615 -3027.2164 0 387900 -3027.2164 -3027.2164 -0.13489175 0.35394207 -1.9189679 1.1603506 -3027.2164 0 388000 -3027.2164 -3027.2164 0.00051357912 0.00095779197 0.00058954103 -6.5956407e-06 -3027.2164 0 388006 -3027.2164 -3027.2164 0.0024147526 0.001533927 0.0027726256 0.0029377052 -3027.2164 0 Loop time of 1.2659 on 1 procs for 580 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 = -3027.20358298 -3027.21637927 -3027.21637927 Force two-norm initial, final = 8.34164 4.21753e-06 Force max component initial, final = 7.24763 2.78613e-06 Final line search alpha, max atom move = 1 2.78613e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91329 | 0.91329 | 0.91329 | 0.0 | 72.15 Neigh | 0.20272 | 0.20272 | 0.20272 | 0.0 | 16.01 Comm | 0.045924 | 0.045924 | 0.045924 | 0.0 | 3.63 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.1031 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 164 Dangerous builds = 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 : 388006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388006 -3025.9034 -3025.9034 6832.9036 1911.9451 -973.75987 19560.525 -3025.9034 0 388100 -3025.9829 -3025.9829 -24.245436 -226.82598 -763.54652 917.6362 -3025.9829 0 388200 -3025.9836 -3025.9836 -65.144121 -73.056516 -141.53914 19.163297 -3025.9836 0 388300 -3025.9836 -3025.9836 6.9072929 1.9812831 12.71895 6.021646 -3025.9836 0 388400 -3025.9836 -3025.9836 1.264477 1.1205057 0.15624047 2.5166848 -3025.9836 0 388500 -3025.9836 -3025.9836 0.53240911 0.45827396 0.9175621 0.22139129 -3025.9836 0 388600 -3025.9836 -3025.9836 -0.74058217 -2.1759971 0.43345638 -0.4792058 -3025.9836 0 388700 -3025.9836 -3025.9836 0.042529477 0.078295731 0.16630354 -0.11701083 -3025.9836 0 388800 -3025.9836 -3025.9836 2.4306494e-05 3.6790161e-05 1.8901735e-05 1.7227585e-05 -3025.9836 0 388854 -3025.9836 -3025.9836 2.717797e-07 2.5752099e-07 3.8148526e-07 1.7633284e-07 -3025.9836 0 Loop time of 1.85127 on 1 procs for 848 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 = -3025.90344399 -3025.98362691 -3025.98362691 Force two-norm initial, final = 19.5612 5.23854e-10 Force max component initial, final = 18.5539 3.61959e-10 Final line search alpha, max atom move = 1 3.61959e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 68.51 Neigh | 0.30785 | 0.30785 | 0.30785 | 0.0 | 16.63 Comm | 0.067904 | 0.067904 | 0.067904 | 0.0 | 3.67 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.05 Other | | 0.206 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 388854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388854 -3024.0884 -3024.0884 10009.663 896.5202 123.59408 29008.873 -3024.0884 0 388900 -3024.2476 -3024.2476 122.96637 385.56498 9.8711681 -26.537054 -3024.2476 0 389000 -3024.2544 -3024.2544 -434.96869 -217.60745 -705.36283 -381.9358 -3024.2544 0 389100 -3024.2545 -3024.2545 55.773425 6.4472785 61.419717 99.453281 -3024.2545 0 389200 -3024.2545 -3024.2545 -6.4913876 -9.4090777 3.3789271 -13.444012 -3024.2545 0 389300 -3024.2545 -3024.2545 0.18168412 -0.96415935 2.7878028 -1.2785911 -3024.2545 0 389400 -3024.2545 -3024.2545 0.054580134 -0.18718819 -0.11503252 0.46596111 -3024.2545 0 389487 -3024.2545 -3024.2545 0.0043905141 0.0056386131 0.0047041425 0.0028287866 -3024.2545 0 Loop time of 1.56147 on 1 procs for 633 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 = -3024.08838675 -3024.25449307 -3024.25449307 Force two-norm initial, final = 28.8331 8.11677e-06 Force max component initial, final = 27.5236 5.35272e-06 Final line search alpha, max atom move = 1 5.35272e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 67.79 Neigh | 0.3083 | 0.3083 | 0.3083 | 0.0 | 19.74 Comm | 0.064457 | 0.064457 | 0.064457 | 0.0 | 4.13 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.04 Other | | 0.1293 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 389487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389487 -3022.0826 -3022.0826 11285.622 -550.95238 753.77156 33654.046 -3022.0826 0 389500 -3022.2601 -3022.2601 1370.435 300.48642 -1766.936 5577.7544 -3022.2601 0 389600 -3022.3006 -3022.3006 69.760831 324.04879 43.093871 -157.86017 -3022.3006 0 389700 -3022.3008 -3022.3008 -10.472019 -8.2184742 -11.15138 -12.046204 -3022.3008 0 389800 -3022.3008 -3022.3008 49.300067 116.11224 97.582434 -65.794469 -3022.3008 0 389900 -3022.3008 -3022.3008 -0.89318937 16.115257 -8.2400682 -10.554757 -3022.3008 0 390000 -3022.3008 -3022.3008 -0.4566941 -0.025396097 -1.0994921 -0.24519405 -3022.3008 0 390100 -3022.3008 -3022.3008 -0.02103674 -0.054759536 -0.0039198653 -0.004430819 -3022.3008 0 390200 -3022.3008 -3022.3008 -1.8501087e-05 0.00035966969 -0.00031863784 -9.6535108e-05 -3022.3008 0 390300 -3022.3008 -3022.3008 -1.3223535e-07 8.9390007e-08 -2.0599687e-07 -2.8009919e-07 -3022.3008 0 390400 -3022.3008 -3022.3008 -8.8863515e-09 1.9822116e-07 -6.2800414e-08 -1.620798e-07 -3022.3008 0 390413 -3022.3008 -3022.3008 1.0284521e-07 3.5347409e-07 1.0052377e-07 -1.4546223e-07 -3022.3008 0 Loop time of 2.17443 on 1 procs for 926 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 = -3022.08256805 -3022.3008469 -3022.3008469 Force two-norm initial, final = 33.4563 4.50535e-10 Force max component initial, final = 31.9443 3.35719e-10 Final line search alpha, max atom move = 1 3.35719e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 67.33 Neigh | 0.4317 | 0.4317 | 0.4317 | 0.0 | 19.85 Comm | 0.087259 | 0.087259 | 0.087259 | 0.0 | 4.01 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Other | | 0.1899 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 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 : 390413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390413 -3020.1084 -3020.1084 11645.202 -1172.1092 1117.0024 34990.714 -3020.1084 0 390500 -3020.335 -3020.335 -893.51899 -482.67683 -892.80939 -1305.0708 -3020.335 0 390600 -3020.3368 -3020.3368 35.623275 62.111869 27.613158 17.144799 -3020.3368 0 390700 -3020.3369 -3020.3369 12.921643 -4.2333919 23.710113 19.288207 -3020.3369 0 390800 -3020.3369 -3020.3369 3.9063817 1.9611332 -2.9588455 12.716857 -3020.3369 0 390900 -3020.3369 -3020.3369 -0.35752367 0.16869204 -0.57720036 -0.66406269 -3020.3369 0 391000 -3020.3369 -3020.3369 -0.44211466 -0.29226324 -1.1796941 0.14561339 -3020.3369 0 391100 -3020.3369 -3020.3369 -0.4962931 0.14875803 -0.86401777 -0.77361956 -3020.3369 0 391200 -3020.3369 -3020.3369 0.096606501 0.098248058 0.045423878 0.14614757 -3020.3369 0 391300 -3020.3369 -3020.3369 0.00018115401 -0.00037601991 0.00044824717 0.00047123476 -3020.3369 0 391400 -3020.3369 -3020.3369 -1.3018607e-05 -6.9466052e-06 -2.0183122e-05 -1.1926094e-05 -3020.3369 0 391500 -3020.3369 -3020.3369 -8.8103971e-08 -1.3130691e-07 -2.1068373e-08 -1.1193663e-07 -3020.3369 0 391567 -3020.3369 -3020.3369 7.5937311e-08 4.1079766e-08 1.2704219e-07 5.9689974e-08 -3020.3369 0 Loop time of 2.40011 on 1 procs for 1154 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 = -3020.10835203 -3020.33687333 -3020.33687333 Force two-norm initial, final = 34.7712 1.49801e-10 Force max component initial, final = 33.2289 1.20699e-10 Final line search alpha, max atom move = 1 1.20699e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 75.04 Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 12.81 Comm | 0.085363 | 0.085363 | 0.085363 | 0.0 | 3.56 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.05 Other | | 0.2049 | | | 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: 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 = 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 : 391567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391567 -3018.2911 -3018.2911 10991.188 -1726.0001 1230.5308 33469.032 -3018.2911 0 391600 -3018.4812 -3018.4812 124.17541 1318.5558 -653.52291 -292.50666 -3018.4812 0 391700 -3018.4975 -3018.4975 -40.67492 167.5159 -367.65153 78.110873 -3018.4975 0 391800 -3018.4976 -3018.4976 17.783582 31.433903 9.8422304 12.074612 -3018.4976 0 391900 -3018.4976 -3018.4976 -30.608723 -20.289929 -41.004561 -30.531679 -3018.4976 0 392000 -3018.4976 -3018.4976 0.5541153 1.085487 0.34467102 0.23218787 -3018.4976 0 392100 -3018.4976 -3018.4976 0.20276257 0.8189155 2.0553183 -2.2659461 -3018.4976 0 392127 -3018.4976 -3018.4976 1.3051993 1.5611722 1.6716421 0.6827835 -3018.4976 0 Loop time of 1.29429 on 1 procs for 560 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 = -3018.29111765 -3018.49758715 -3018.49758715 Force two-norm initial, final = 33.2646 0.00248091 Force max component initial, final = 31.7999 0.00158897 Final line search alpha, max atom move = 1 0.00158897 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82712 | 0.82712 | 0.82712 | 0.0 | 63.91 Neigh | 0.27621 | 0.27621 | 0.27621 | 0.0 | 21.34 Comm | 0.057108 | 0.057108 | 0.057108 | 0.0 | 4.41 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.05 Other | | 0.133 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 199 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392127 -3016.6915 -3016.6915 9856.5524 -2015.0212 1120.1225 30464.556 -3016.6915 0 392200 -3016.8575 -3016.8575 -142.4594 -148.28984 -356.35978 77.271414 -3016.8575 0 392300 -3016.8609 -3016.8609 22.219954 -28.474754 81.265159 13.869457 -3016.8609 0 392400 -3016.8609 -3016.8609 7.8686055 93.188584 -76.847484 7.2647164 -3016.8609 0 392500 -3016.8609 -3016.8609 -0.35097695 -2.2098119 0.6115299 0.54535114 -3016.8609 0 392600 -3016.8609 -3016.8609 1.1616487 1.5399215 1.237073 0.70795166 -3016.8609 0 392700 -3016.8609 -3016.8609 0.27156518 0.02396775 1.6062981 -0.81557033 -3016.8609 0 392800 -3016.8609 -3016.8609 -0.14489324 -0.092871617 0.23595007 -0.57775817 -3016.8609 0 392900 -3016.8609 -3016.8609 -0.0075122303 0.0088922886 -0.0093494804 -0.022079499 -3016.8609 0 393000 -3016.8609 -3016.8609 -0.0001541854 -0.00028782817 -6.994742e-05 -0.00010478061 -3016.8609 0 393100 -3016.8609 -3016.8609 8.5016389e-08 4.7723833e-07 1.1117024e-08 -2.3330619e-07 -3016.8609 0 393107 -3016.8609 -3016.8609 -2.9009023e-09 -1.6639525e-07 -2.8118906e-08 1.8581145e-07 -3016.8609 0 Loop time of 2.15777 on 1 procs for 980 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 = -3016.69150641 -3016.86093056 -3016.86093056 Force two-norm initial, final = 30.272 5.57432e-10 Force max component initial, final = 28.9596 1.76628e-10 Final line search alpha, max atom move = 1 1.76628e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5571 | 1.5571 | 1.5571 | 0.0 | 72.16 Neigh | 0.3022 | 0.3022 | 0.3022 | 0.0 | 14.01 Comm | 0.090591 | 0.090591 | 0.090591 | 0.0 | 4.20 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.05 Other | | 0.2065 | | | 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: 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 = 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 : 393107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393107 -3015.3325 -3015.3325 8428.2065 -1976.916 1016.2367 26245.299 -3015.3325 0 393200 -3015.459 -3015.459 -206.83818 -245.20165 -334.69496 -40.617914 -3015.459 0 393300 -3015.4596 -3015.4596 -38.131416 -66.229912 -31.104427 -17.05991 -3015.4596 0 393400 -3015.4596 -3015.4596 -5.88007 -26.386344 7.7889405 0.95719346 -3015.4596 0 393500 -3015.4597 -3015.4597 -0.83714171 -0.75012415 -0.1524149 -1.6088861 -3015.4597 0 393600 -3015.4597 -3015.4597 -0.19186523 -0.22957959 -0.27412523 -0.071890853 -3015.4597 0 393700 -3015.4597 -3015.4597 -0.23644459 1.3066175 -0.89801548 -1.1179358 -3015.4597 0 393800 -3015.4597 -3015.4597 -0.035596532 -0.047221428 -0.3019521 0.24238393 -3015.4597 0 393900 -3015.4597 -3015.4597 -0.0088261521 -0.0015024305 -0.012290469 -0.012685556 -3015.4597 0 394000 -3015.4597 -3015.4597 0.00055216442 -0.0014609967 0.0030153082 0.00010218181 -3015.4597 0 394100 -3015.4597 -3015.4597 3.160294e-05 2.0076889e-05 1.6582839e-05 5.8149093e-05 -3015.4597 0 394200 -3015.4597 -3015.4597 -1.208423e-06 -4.0443356e-07 -7.2420062e-06 4.0211707e-06 -3015.4597 0 394211 -3015.4597 -3015.4597 8.7628031e-06 9.8665553e-06 1.1363543e-05 5.0583112e-06 -3015.4597 0 Loop time of 2.43568 on 1 procs for 1104 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 = -3015.33253327 -3015.45965069 -3015.45965069 Force two-norm initial, final = 26.0954 1.5125e-08 Force max component initial, final = 24.9604 1.08112e-08 Final line search alpha, max atom move = 1 1.08112e-08 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8225 | 1.8225 | 1.8225 | 0.0 | 74.83 Neigh | 0.29407 | 0.29407 | 0.29407 | 0.0 | 12.07 Comm | 0.090783 | 0.090783 | 0.090783 | 0.0 | 3.73 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.05 Other | | 0.2267 | | | 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: 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 = 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 : 394211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394211 -3014.2117 -3014.2117 6909.3558 -1962.3186 940.54691 21749.839 -3014.2117 0 394300 -3014.2999 -3014.2999 923.50794 742.57551 -15.043663 2042.992 -3014.2999 0 394400 -3014.3003 -3014.3003 6.8053365 8.4280217 8.9250076 3.0629803 -3014.3003 0 394500 -3014.3003 -3014.3003 2.4029592 3.7481718 3.5314664 -0.07076063 -3014.3003 0 394600 -3014.3003 -3014.3003 3.3589385 6.1128968 1.1520595 2.8118592 -3014.3003 0 394700 -3014.3003 -3014.3003 0.69804532 1.6942068 0.72293133 -0.32300214 -3014.3003 0 394800 -3014.3003 -3014.3003 -0.87328774 -0.82489234 -1.7191632 -0.075807638 -3014.3003 0 394900 -3014.3003 -3014.3003 -0.23828664 -0.62836971 -0.21914922 0.13265902 -3014.3003 0 395000 -3014.3003 -3014.3003 -0.00098931237 -0.0070287879 -0.0010134663 0.0050743172 -3014.3003 0 395100 -3014.3003 -3014.3003 -0.00024187445 -0.00031577562 -1.0055474e-05 -0.00039979225 -3014.3003 0 395200 -3014.3003 -3014.3003 9.7204793e-08 4.6074965e-07 -2.3593976e-06 2.1902623e-06 -3014.3003 0 395234 -3014.3003 -3014.3003 -8.9270913e-08 -1.3066594e-07 -4.2989349e-08 -9.4157455e-08 -3014.3003 0 Loop time of 2.79169 on 1 procs for 1023 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 = -3014.21171293 -3014.30029868 -3014.30029868 Force two-norm initial, final = 21.6528 2.45956e-10 Force max component initial, final = 20.6935 1.24368e-10 Final line search alpha, max atom move = 1 1.24368e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1405 | 2.1405 | 2.1405 | 0.0 | 76.68 Neigh | 0.29674 | 0.29674 | 0.29674 | 0.0 | 10.63 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 3.60 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.04 Other | | 0.2523 | | | 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: 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 = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395234 -3013.3245 -3013.3245 5496.9656 -1596.9318 713.73522 17374.093 -3013.3245 0 395300 -3013.3801 -3013.3801 -203.55039 -405.34986 -372.38045 167.07914 -3013.3801 0 395400 -3013.3813 -3013.3813 13.624136 -4.3720992 39.979192 5.2653149 -3013.3813 0 395500 -3013.3813 -3013.3813 13.569587 14.754635 16.643367 9.3107571 -3013.3813 0 395600 -3013.3813 -3013.3813 -0.38700298 -0.71617529 -0.44598142 0.0011477587 -3013.3813 0 395671 -3013.3813 -3013.3813 -0.1724085 -0.5062941 0.51265976 -0.52359115 -3013.3813 0 Loop time of 1.06488 on 1 procs for 437 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 = -3013.32453945 -3013.3813147 -3013.3813147 Force two-norm initial, final = 17.286 0.000966344 Force max component initial, final = 16.536 0.000498334 Final line search alpha, max atom move = 1 0.000498334 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66387 | 0.66387 | 0.66387 | 0.0 | 62.34 Neigh | 0.26695 | 0.26695 | 0.26695 | 0.0 | 25.07 Comm | 0.044529 | 0.044529 | 0.044529 | 0.0 | 4.18 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.05 Other | | 0.08887 | | | 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: 59655 ave 59655 max 59655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59655 Ave neighs/atom = 514.267 Neighbor list builds = 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 : 395671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395671 -3012.6653 -3012.6653 4093.9433 -1286.0262 640.40752 12927.449 -3012.6653 0 395700 -3012.6943 -3012.6943 -225.20184 -571.8026 -328.26851 224.4656 -3012.6943 0 395800 -3012.6971 -3012.6971 34.599229 -10.483066 38.628858 75.651895 -3012.6971 0 395900 -3012.6972 -3012.6972 -117.42094 -28.553295 -171.08054 -152.62898 -3012.6972 0 396000 -3012.6972 -3012.6972 -14.608578 -25.400991 6.0620944 -24.486838 -3012.6972 0 396087 -3012.6972 -3012.6972 -0.74231001 -0.17173857 -3.6750534 1.6198619 -3012.6972 0 Loop time of 1.36345 on 1 procs for 416 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 = -3012.66531472 -3012.6971743 -3012.6971743 Force two-norm initial, final = 12.8719 0.00393177 Force max component initial, final = 12.3073 0.00349944 Final line search alpha, max atom move = 1 0.00349944 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81124 | 0.81124 | 0.81124 | 0.0 | 59.50 Neigh | 0.34783 | 0.34783 | 0.34783 | 0.0 | 25.51 Comm | 0.061906 | 0.061906 | 0.061906 | 0.0 | 4.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.04 Other | | 0.1419 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 396087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396087 -3012.2273 -3012.2273 2636.9335 -969.75867 317.07719 8563.482 -3012.2273 0 396100 -3012.2386 -3012.2386 538.30645 860.38293 -57.247042 811.78346 -3012.2386 0 396200 -3012.2413 -3012.2413 -33.086693 49.160469 -55.686614 -92.733934 -3012.2413 0 396300 -3012.2414 -3012.2414 -0.037070096 1.5166754 -1.4947025 -0.13318312 -3012.2414 0 396400 -3012.2415 -3012.2415 -4.7192959 -17.754028 0.13911461 3.4570261 -3012.2415 0 396500 -3012.2415 -3012.2415 -0.022576412 0.73933991 -0.23796981 -0.56909934 -3012.2415 0 396600 -3012.2415 -3012.2415 0.72661312 0.74653954 0.31650833 1.1167915 -3012.2415 0 396700 -3012.2415 -3012.2415 0.022847716 -0.0067377726 -0.1372383 0.21251922 -3012.2415 0 396800 -3012.2415 -3012.2415 -0.10173614 -0.1796564 -0.025628266 -0.099923738 -3012.2415 0 396900 -3012.2415 -3012.2415 -0.046330497 0.069650198 -0.085559945 -0.12308174 -3012.2415 0 397000 -3012.2415 -3012.2415 -0.0066986303 -0.016537815 0.023608293 -0.027166369 -3012.2415 0 397100 -3012.2415 -3012.2415 -0.0064870273 0.010893072 -0.025232387 -0.0051217669 -3012.2415 0 397200 -3012.2415 -3012.2415 8.9224722e-05 -0.0010949992 -0.0011629633 0.0025256366 -3012.2415 0 397300 -3012.2415 -3012.2415 3.2209962e-08 4.6870164e-07 3.8386214e-08 -4.1045797e-07 -3012.2415 0 397322 -3012.2415 -3012.2415 6.3518066e-09 -3.3366652e-08 1.1263886e-08 4.1158185e-08 -3012.2415 0 Loop time of 2.43013 on 1 procs for 1235 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 = -3012.22726217 -3012.2414513 -3012.2414513 Force two-norm initial, final = 8.53221 7.19722e-11 Force max component initial, final = 8.15446 3.91923e-11 Final line search alpha, max atom move = 1 3.91923e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8671 | 1.8671 | 1.8671 | 0.0 | 76.83 Neigh | 0.23391 | 0.23391 | 0.23391 | 0.0 | 9.63 Comm | 0.085001 | 0.085001 | 0.085001 | 0.0 | 3.50 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.02 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.06 Other | | 0.2424 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 397322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397322 -3012.0052 -3012.0052 1488.4792 -260.18107 232.78273 4492.8359 -3012.0052 0 397400 -3012.0089 -3012.0089 -83.051308 -77.415548 166.24154 -337.97991 -3012.0089 0 397500 -3012.009 -3012.009 -0.92470321 -3.3924533 -0.30022601 0.91856971 -3012.009 0 397600 -3012.009 -3012.009 0.55067133 -2.5088981 4.987514 -0.82660187 -3012.009 0 397700 -3012.009 -3012.009 0.031676541 -0.31008802 0.15467455 0.25044309 -3012.009 0 397800 -3012.009 -3012.009 -0.023166033 0.16716502 -0.28651217 0.049849057 -3012.009 0 397860 -3012.009 -3012.009 0.062521129 0.1513862 -0.0009916642 0.037168847 -3012.009 0 Loop time of 1.02275 on 1 procs for 538 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 = -3012.0051863 -3012.00900387 -3012.00900387 Force two-norm initial, final = 4.4502 0.000151797 Force max component initial, final = 4.27885 0.000144188 Final line search alpha, max atom move = 1 0.000144188 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73272 | 0.73272 | 0.73272 | 0.0 | 71.64 Neigh | 0.15732 | 0.15732 | 0.15732 | 0.0 | 15.38 Comm | 0.040505 | 0.040505 | 0.040505 | 0.0 | 3.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.09151 | | | 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: 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 = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397860 -3011.9976 -3011.9976 19.65975 -50.240589 -9.9312771 119.15112 -3011.9976 0 397900 -3011.9976 -3011.9976 -9.5704802 -28.980622 -6.7284236 6.9976051 -3011.9976 0 398000 -3011.9976 -3011.9976 -0.36699033 -0.21062361 -0.18349744 -0.70684996 -3011.9976 0 398100 -3011.9976 -3011.9976 -0.16587989 -0.21084516 -0.059507156 -0.22728734 -3011.9976 0 398110 -3011.9976 -3011.9976 -0.1244567 -0.13811477 -0.066160571 -0.16909475 -3011.9976 0 Loop time of 0.435028 on 1 procs for 250 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.99758817 -3011.9975962 -3011.9975962 Force two-norm initial, final = 0.137769 0.000275165 Force max component initial, final = 0.113485 0.000161054 Final line search alpha, max atom move = 1 0.000161054 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.341 | 0.341 | 0.341 | 0.0 | 78.39 Neigh | 0.032044 | 0.032044 | 0.032044 | 0.0 | 7.37 Comm | 0.016802 | 0.016802 | 0.016802 | 0.0 | 3.86 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.07 Other | | 0.04479 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398110 -3012.204 -3012.204 -1105.8024 486.19977 -99.810265 -3703.7966 -3012.204 0 398200 -3012.2068 -3012.2068 -159.50003 25.616029 -326.86622 -177.24991 -3012.2068 0 398300 -3012.2068 -3012.2068 -6.4025887 -4.12076 -9.8821623 -5.2048437 -3012.2068 0 398400 -3012.2068 -3012.2068 -2.8069348 -0.76793882 -3.1466561 -4.5062097 -3012.2068 0 398500 -3012.2068 -3012.2068 0.21099143 2.8063225 -8.5550684 6.3817202 -3012.2068 0 398600 -3012.2068 -3012.2068 -0.0091521406 -0.019213069 -0.0036014905 -0.0046418619 -3012.2068 0 398700 -3012.2068 -3012.2068 -0.0029862258 -0.0019946379 -0.0014643795 -0.00549966 -3012.2068 0 398800 -3012.2068 -3012.2068 -0.0046477945 -0.0033814285 -0.0034088996 -0.0071530554 -3012.2068 0 398900 -3012.2068 -3012.2068 -1.1182931e-07 8.6815584e-08 1.0932388e-07 -5.316274e-07 -3012.2068 0 398979 -3012.2068 -3012.2068 -1.2294579e-07 -1.3565497e-07 -1.5167531e-07 -8.1507094e-08 -3012.2068 0 Loop time of 1.71486 on 1 procs for 869 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 = -3012.20397322 -3012.20681188 -3012.20681188 Force two-norm initial, final = 3.69931 2.11326e-10 Force max component initial, final = 3.52768 1.44455e-10 Final line search alpha, max atom move = 1 1.44455e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2687 | 1.2687 | 1.2687 | 0.0 | 73.98 Neigh | 0.22054 | 0.22054 | 0.22054 | 0.0 | 12.86 Comm | 0.057698 | 0.057698 | 0.057698 | 0.0 | 3.36 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1668 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 122 Dangerous builds = 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 : 398979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398979 -3012.6261 -3012.6261 -2357.7623 862.77845 -280.34698 -7655.7183 -3012.6261 0 399000 -3012.6367 -3012.6367 -920.01127 -310.39474 -2016.1882 -433.45088 -3012.6367 0 399100 -3012.6382 -3012.6382 68.650427 41.317237 -136.25719 300.89124 -3012.6382 0 399200 -3012.6382 -3012.6382 1.9416654 -2.9928283 1.4879806 7.329844 -3012.6382 0 399300 -3012.6382 -3012.6382 -3.7990203 -2.3316231 -7.0788139 -1.986624 -3012.6382 0 399400 -3012.6382 -3012.6382 -0.020204259 0.46324765 -1.8328748 1.3090143 -3012.6382 0 399500 -3012.6382 -3012.6382 0.078931405 0.14639779 -0.0025980564 0.092994477 -3012.6382 0 399600 -3012.6382 -3012.6382 0.015743226 0.0031426641 0.030864673 0.013222342 -3012.6382 0 399700 -3012.6382 -3012.6382 -6.8521626e-06 -1.2085533e-05 -9.4214518e-06 9.5049736e-07 -3012.6382 0 399749 -3012.6382 -3012.6382 -7.4421428e-07 -4.214991e-07 5.8285372e-08 -1.8694291e-06 -3012.6382 0 Loop time of 1.8166 on 1 procs for 770 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 = -3012.62606157 -3012.6382309 -3012.6382309 Force two-norm initial, final = 7.62596 1.90292e-09 Force max component initial, final = 7.29123 1.78043e-09 Final line search alpha, max atom move = 1 1.78043e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3288 | 1.3288 | 1.3288 | 0.0 | 73.15 Neigh | 0.25286 | 0.25286 | 0.25286 | 0.0 | 13.92 Comm | 0.069902 | 0.069902 | 0.069902 | 0.0 | 3.85 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.04 Other | | 0.1641 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 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 : 399749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399749 -3013.2686 -3013.2686 -3616.2362 1083.4478 -465.72401 -11466.432 -3013.2686 0 399800 -3013.2949 -3013.2949 474.80763 1856.0073 -607.14765 175.5632 -3013.2949 0 399900 -3013.2964 -3013.2964 -39.640996 -45.233736 132.73344 -206.42269 -3013.2964 0 400000 -3013.2965 -3013.2965 -1.2075601 1.4321435 -3.244069 -1.8107547 -3013.2965 0 400100 -3013.2965 -3013.2965 -3.2485832 -0.32375615 -2.7684061 -6.6535873 -3013.2965 0 400200 -3013.2965 -3013.2965 -0.24605493 -0.79350042 -0.53580896 0.59114458 -3013.2965 0 400300 -3013.2965 -3013.2965 0.1189036 0.085467233 0.22987559 0.041367963 -3013.2965 0 400400 -3013.2965 -3013.2965 -0.018890512 0.034346043 -0.090466389 -0.00055118862 -3013.2965 0 400500 -3013.2965 -3013.2965 -6.693585e-05 -6.6217012e-05 -6.7173485e-05 -6.7417054e-05 -3013.2965 0 400600 -3013.2965 -3013.2965 -1.1866228e-07 -8.1799847e-08 3.5171634e-08 -3.0935863e-07 -3013.2965 0 400681 -3013.2965 -3013.2965 6.0969055e-08 -1.6763899e-08 8.0127447e-08 1.1954362e-07 -3013.2965 0 Loop time of 2.0919 on 1 procs for 932 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 = -3013.26859673 -3013.296464 -3013.296464 Force two-norm initial, final = 11.4054 1.46986e-10 Force max component initial, final = 10.919 1.13837e-10 Final line search alpha, max atom move = 1 1.13837e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 69.61 Neigh | 0.33555 | 0.33555 | 0.33555 | 0.0 | 16.04 Comm | 0.091569 | 0.091569 | 0.091569 | 0.0 | 4.38 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.05 Other | | 0.2073 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 400681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400681 -3014.1381 -3014.1381 -4832.1411 1294.5736 -621.93757 -15169.059 -3014.1381 0 400700 -3014.1803 -3014.1803 489.73777 859.32125 -1016.4728 1626.3649 -3014.1803 0 400800 -3014.1877 -3014.1877 56.002747 85.804435 98.825222 -16.621417 -3014.1877 0 400900 -3014.1879 -3014.1879 7.4156197 16.668129 -3.419362 8.9980917 -3014.1879 0 401000 -3014.1879 -3014.1879 6.9999509 10.546266 -1.5227549 11.976341 -3014.1879 0 401100 -3014.1879 -3014.1879 1.8414797 0.077258795 6.0055562 -0.55837586 -3014.1879 0 401200 -3014.1879 -3014.1879 1.004131 0.46304502 2.1935608 0.35578715 -3014.1879 0 401300 -3014.1879 -3014.1879 -0.092307869 -0.074189342 -0.27170853 0.06897427 -3014.1879 0 401400 -3014.1879 -3014.1879 -0.0050613799 -0.014616608 -0.0070095557 0.0064420241 -3014.1879 0 401500 -3014.1879 -3014.1879 -3.2434363e-07 5.4813761e-05 -2.9430694e-05 -2.6356098e-05 -3014.1879 0 401600 -3014.1879 -3014.1879 -8.7752998e-09 -1.1327514e-07 2.6135064e-07 -1.7440141e-07 -3014.1879 0 401660 -3014.1879 -3014.1879 -4.274515e-08 -3.9561585e-08 -1.685341e-07 7.9860236e-08 -3014.1879 0 Loop time of 2.11508 on 1 procs for 979 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 = -3014.1381114 -3014.18792149 -3014.18792149 Force two-norm initial, final = 15.08 2.05625e-10 Force max component initial, final = 14.4419 1.60415e-10 Final line search alpha, max atom move = 1 1.60415e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5519 | 1.5519 | 1.5519 | 0.0 | 73.37 Neigh | 0.31956 | 0.31956 | 0.31956 | 0.0 | 15.11 Comm | 0.065063 | 0.065063 | 0.065063 | 0.0 | 3.08 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.05 Other | | 0.1773 | | | 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: 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 = 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 : 401660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401660 -3015.2409 -3015.2409 -5998.4222 1544.3456 -811.78308 -18727.829 -3015.2409 0 401700 -3015.314 -3015.314 145.56243 -181.36879 -25.782998 643.83907 -3015.314 0 401800 -3015.3184 -3015.3184 5.8516384 22.641985 -62.449162 57.362092 -3015.3184 0 401900 -3015.3185 -3015.3185 -8.6827716 -3.3468871 -7.5995382 -15.10189 -3015.3185 0 402000 -3015.3185 -3015.3185 -1.7847672 -2.834786 -0.17712329 -2.3423922 -3015.3185 0 402100 -3015.3185 -3015.3185 -1.400578 -7.3857978 3.7659422 -0.58187847 -3015.3185 0 402200 -3015.3185 -3015.3185 0.066476077 0.30553344 -0.24957533 0.14347012 -3015.3185 0 402300 -3015.3185 -3015.3185 -0.016360959 0.018151999 -0.029583049 -0.037651828 -3015.3185 0 402400 -3015.3185 -3015.3185 0.00034715106 -0.0045011096 -0.0039204487 0.0094630115 -3015.3185 0 402482 -3015.3185 -3015.3185 0.00010264639 0.00015318804 1.327066e-05 0.00014148047 -3015.3185 0 Loop time of 1.78769 on 1 procs for 822 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 = -3015.24087325 -3015.31847293 -3015.31847293 Force two-norm initial, final = 18.6201 1.99208e-07 Force max component initial, final = 17.8252 1.45749e-07 Final line search alpha, max atom move = 1 1.45749e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2329 | 1.2329 | 1.2329 | 0.0 | 68.96 Neigh | 0.30652 | 0.30652 | 0.30652 | 0.0 | 17.15 Comm | 0.086331 | 0.086331 | 0.086331 | 0.0 | 4.83 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.05 Other | | 0.1609 | | | 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: 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 : 402482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402482 -3016.5806 -3016.5806 -7223.7354 1547.6635 -1007.0373 -22211.832 -3016.5806 0 402500 -3016.6738 -3016.6738 493.04695 1695.3902 -259.72638 43.47706 -3016.6738 0 402600 -3016.6911 -3016.6911 687.33293 478.23245 1031.7665 551.99986 -3016.6911 0 402700 -3016.6914 -3016.6914 0.6822396 5.4542006 0.51491627 -3.9223981 -3016.6914 0 402800 -3016.6914 -3016.6914 -7.9641459 -2.3180191 -7.4885835 -14.085835 -3016.6914 0 402900 -3016.6914 -3016.6914 9.0249711 28.632413 -17.186261 15.628762 -3016.6914 0 403000 -3016.6914 -3016.6914 -4.5592639 -7.1676121 -5.9431843 -0.56699527 -3016.6914 0 403100 -3016.6914 -3016.6914 0.24202112 0.36218115 0.2990787 0.064803518 -3016.6914 0 403200 -3016.6914 -3016.6914 -2.8745942e-05 0.0026222844 -0.002707689 -8.3320724e-07 -3016.6914 0 403300 -3016.6914 -3016.6914 1.8908485e-06 6.29823e-06 2.3743133e-06 -2.9999979e-06 -3016.6914 0 403322 -3016.6914 -3016.6914 -2.4919905e-06 -9.3645442e-07 -3.3313564e-06 -3.2081606e-06 -3016.6914 0 Loop time of 1.87977 on 1 procs for 840 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 = -3016.58058257 -3016.69141051 -3016.69141051 Force two-norm initial, final = 22.0635 4.50933e-09 Force max component initial, final = 21.134 3.16856e-09 Final line search alpha, max atom move = 1 3.16856e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 75.32 Neigh | 0.25885 | 0.25885 | 0.25885 | 0.0 | 13.77 Comm | 0.059503 | 0.059503 | 0.059503 | 0.0 | 3.17 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1444 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 403322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403322 -3018.1546 -3018.1546 -8106.8271 1705.068 -960.50098 -25065.048 -3018.1546 0 403400 -3018.2952 -3018.2952 -290.82799 -1052.5175 -736.54367 916.57715 -3018.2952 0 403500 -3018.3001 -3018.3001 -43.34684 -68.903593 -37.943396 -23.193532 -3018.3001 0 403600 -3018.3003 -3018.3003 -13.651376 11.420811 -29.324013 -23.050926 -3018.3003 0 403700 -3018.3003 -3018.3003 -40.081976 -97.00509 46.997688 -70.238526 -3018.3003 0 403800 -3018.3003 -3018.3003 2.2928828 4.7035146 1.6634763 0.51165748 -3018.3003 0 403900 -3018.3003 -3018.3003 0.83350465 0.29095183 1.093841 1.1157211 -3018.3003 0 404000 -3018.3003 -3018.3003 0.34396848 0.0029876457 0.10548543 0.92343238 -3018.3003 0 404047 -3018.3003 -3018.3003 -0.95420048 -0.62213001 -0.73470269 -1.5057688 -3018.3003 0 Loop time of 1.79951 on 1 procs for 725 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 = -3018.15455663 -3018.30029457 -3018.30029457 Force two-norm initial, final = 24.9077 0.00170161 Force max component initial, final = 23.8391 0.00143215 Final line search alpha, max atom move = 1 0.00143215 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 63.99 Neigh | 0.40791 | 0.40791 | 0.40791 | 0.0 | 22.67 Comm | 0.091614 | 0.091614 | 0.091614 | 0.0 | 5.09 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.04 Other | | 0.1476 | | | 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: 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 = 342 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 : 404047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404047 -3019.9383 -3019.9383 -9044.6574 1426.345 -1011.9627 -27548.354 -3019.9383 0 404100 -3020.1096 -3020.1096 -548.18323 -1404.4424 -1130.3034 890.19613 -3020.1096 0 404200 -3020.116 -3020.116 207.14157 198.24774 152.93656 270.24042 -3020.116 0 404300 -3020.1161 -3020.1161 -18.827433 -6.7034967 -35.874679 -13.904122 -3020.1161 0 404400 -3020.1161 -3020.1161 -0.32116461 25.624068 -15.213722 -11.37384 -3020.1161 0 404500 -3020.1161 -3020.1161 4.1291921 1.6441851 6.3186685 4.4247226 -3020.1161 0 404600 -3020.1161 -3020.1161 -0.0031755058 0.30513148 0.088406441 -0.40306443 -3020.1161 0 404700 -3020.1161 -3020.1161 0.1178269 -0.14767772 0.049824257 0.45133416 -3020.1161 0 404800 -3020.1161 -3020.1161 0.62615416 2.8351642 -0.47956842 -0.47713326 -3020.1161 0 404900 -3020.1161 -3020.1161 -0.0031116739 -0.0038180414 -0.0053661484 -0.00015083201 -3020.1161 0 404924 -3020.1161 -3020.1161 0.03449288 0.052206516 0.017084739 0.034187385 -3020.1161 0 Loop time of 1.69009 on 1 procs for 877 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 = -3019.93827316 -3020.11610804 -3020.11610804 Force two-norm initial, final = 27.3518 6.16314e-05 Force max component initial, final = 26.1889 4.9601e-05 Final line search alpha, max atom move = 1 4.9601e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1627 | 1.1627 | 1.1627 | 0.0 | 68.79 Neigh | 0.30204 | 0.30204 | 0.30204 | 0.0 | 17.87 Comm | 0.064542 | 0.064542 | 0.064542 | 0.0 | 3.82 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1597 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 404924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404924 -3021.8705 -3021.8705 -9514.8097 1006.5973 -915.62828 -28635.398 -3021.8705 0 405000 -3022.0651 -3022.0651 -70.747404 542.65312 -541.50588 -213.38945 -3022.0651 0 405100 -3022.0682 -3022.0682 -30.494543 32.619547 -46.400997 -77.702179 -3022.0682 0 405200 -3022.0683 -3022.0683 -11.970658 -12.408035 18.936876 -42.440814 -3022.0683 0 405300 -3022.0683 -3022.0683 2.9195042 4.0722917 1.9399918 2.7462291 -3022.0683 0 405400 -3022.0683 -3022.0683 -8.7808107 -6.6006754 -9.2748828 -10.466874 -3022.0683 0 405498 -3022.0683 -3022.0683 -0.62647852 -0.75779089 -0.19466876 -0.92697592 -3022.0683 0 Loop time of 1.41169 on 1 procs for 574 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 = -3021.87045594 -3022.06827793 -3022.06827793 Force two-norm initial, final = 28.4369 0.0011954 Force max component initial, final = 27.2089 0.000880846 Final line search alpha, max atom move = 1 0.000880846 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78726 | 0.78726 | 0.78726 | 0.0 | 55.77 Neigh | 0.4489 | 0.4489 | 0.4489 | 0.0 | 31.80 Comm | 0.064759 | 0.064759 | 0.064759 | 0.0 | 4.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.04 Other | | 0.11 | | | 7.79 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: 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 = 314 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 : 405498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405498 -3023.834 -3023.834 -9543.3539 295.56617 -710.01458 -28215.613 -3023.834 0 405500 -3023.8448 -3023.8448 -4853.4548 -7562.7036 -7437.3784 439.71759 -3023.8448 0 405600 -3024.027 -3024.027 -244.87317 -549.32427 -70.036971 -115.25828 -3024.027 0 405700 -3024.0281 -3024.0281 -21.901751 -29.265763 -10.220468 -26.219021 -3024.0281 0 405800 -3024.0281 -3024.0281 27.893287 11.013389 45.998147 26.668324 -3024.0281 0 405900 -3024.0281 -3024.0281 -2.0279113 2.1852027 5.8517236 -14.12066 -3024.0281 0 406000 -3024.0281 -3024.0281 -4.1283284 -3.0400222 -7.8337568 -1.5112063 -3024.0281 0 406100 -3024.0281 -3024.0281 -0.0029900107 -0.02540988 -0.0027955951 0.019235443 -3024.0281 0 406200 -3024.0281 -3024.0281 -0.00015708126 -4.2783985e-05 -0.000225146 -0.00020331381 -3024.0281 0 406300 -3024.0281 -3024.0281 -3.8878731e-07 -3.6038396e-07 -3.4733244e-07 -4.5864553e-07 -3024.0281 0 406376 -3024.0281 -3024.0281 -1.7212701e-08 3.5722616e-09 -4.4508633e-08 -1.0701731e-08 -3024.0281 0 Loop time of 2.30269 on 1 procs for 878 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 = -3023.83396547 -3024.02809899 -3024.02809899 Force two-norm initial, final = 28.0117 1.14011e-10 Force max component initial, final = 26.7965 4.22517e-11 Final line search alpha, max atom move = 1 4.22517e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 64.98 Neigh | 0.49184 | 0.49184 | 0.49184 | 0.0 | 21.36 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 4.63 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.04 Other | | 0.2067 | | | 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: 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 : 406376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406376 -3025.6359 -3025.6359 -8375.2242 -399.57547 59.089883 -24785.187 -3025.6359 0 406400 -3025.7738 -3025.7738 362.20519 -177.94518 -29.523222 1294.084 -3025.7738 0 406500 -3025.7888 -3025.7888 -328.84132 -846.42064 493.00677 -633.11009 -3025.7888 0 406600 -3025.7896 -3025.7896 -4.3744007 11.47038 2.18179 -26.775372 -3025.7896 0 406700 -3025.7897 -3025.7897 -11.542321 -8.6006351 -16.374578 -9.65175 -3025.7897 0 406800 -3025.7897 -3025.7897 5.0364575 -1.4307636 10.659421 5.880715 -3025.7897 0 406900 -3025.7897 -3025.7897 -1.416678 3.8775681 -6.0882253 -2.0393768 -3025.7897 0 407000 -3025.7897 -3025.7897 -0.56912898 -0.78413943 -0.55491713 -0.36833039 -3025.7897 0 407100 -3025.7897 -3025.7897 0.12825404 0.45241879 0.66317104 -0.73082769 -3025.7897 0 407200 -3025.7897 -3025.7897 -0.038992429 -0.12080138 -0.055135622 0.058959714 -3025.7897 0 407300 -3025.7897 -3025.7897 -1.8493775e-05 -5.862819e-05 5.7840804e-05 -5.4693939e-05 -3025.7897 0 407386 -3025.7897 -3025.7897 -4.7960233e-06 -7.0860703e-06 -2.2067249e-05 1.476525e-05 -3025.7897 0 Loop time of 2.74276 on 1 procs for 1010 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 = -3025.63587234 -3025.78965857 -3025.78965857 Force two-norm initial, final = 24.6386 2.81396e-08 Force max component initial, final = 23.5271 2.0939e-08 Final line search alpha, max atom move = 1 2.0939e-08 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.063 | 2.063 | 2.063 | 0.0 | 75.22 Neigh | 0.36567 | 0.36567 | 0.36567 | 0.0 | 13.33 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 3.68 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.05 Other | | 0.2116 | | | 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: 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 = 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 : 407386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407386 -3027.0052 -3027.0052 -6275.4433 -1455.4121 899.35124 -18270.269 -3027.0052 0 407400 -3027.071 -3027.071 -334.41931 -207.8932 -1527.7975 732.43282 -3027.071 0 407500 -3027.0868 -3027.0868 -155.31785 -745.5832 -43.857208 323.48687 -3027.0868 0 407600 -3027.0874 -3027.0874 19.712053 -55.198518 74.895006 39.439671 -3027.0874 0 407700 -3027.0874 -3027.0874 17.141601 31.466665 8.7815256 11.176613 -3027.0874 0 407800 -3027.0874 -3027.0874 -8.1946387 -4.4612355 -18.413742 -1.708938 -3027.0874 0 407900 -3027.0874 -3027.0874 2.207674 -0.95929601 4.8945473 2.6877708 -3027.0874 0 408000 -3027.0874 -3027.0874 -0.86962087 -0.67667835 -1.4024739 -0.52971034 -3027.0874 0 408100 -3027.0874 -3027.0874 0.012170457 -0.32816562 0.51335902 -0.14868204 -3027.0874 0 408200 -3027.0874 -3027.0874 -0.016780979 -0.07603932 -0.067212288 0.092908671 -3027.0874 0 408300 -3027.0874 -3027.0874 -0.015891936 0.051635773 -0.08051837 -0.01879321 -3027.0874 0 408333 -3027.0874 -3027.0874 0.052252735 0.016587092 0.078380958 0.061790156 -3027.0874 0 Loop time of 3.15656 on 1 procs for 947 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 = -3027.00516793 -3027.08740871 -3027.08740871 Force two-norm initial, final = 18.2463 0.000101565 Force max component initial, final = 17.3356 7.43488e-05 Final line search alpha, max atom move = 1 7.43488e-05 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2223 | 2.2223 | 2.2223 | 0.0 | 70.40 Neigh | 0.59782 | 0.59782 | 0.59782 | 0.0 | 18.94 Comm | 0.1132 | 0.1132 | 0.1132 | 0.0 | 3.59 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.04 Other | | 0.2219 | | | 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: 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 = 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 : 408333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408333 -3027.6622 -3027.6622 -3051.8167 -2585.7936 1940.0577 -8509.7143 -3027.6622 0 408400 -3027.6788 -3027.6788 332.73257 -425.91973 830.63818 593.47927 -3027.6788 0 408500 -3027.6793 -3027.6793 -30.778158 -35.599174 -3.6629729 -53.072326 -3027.6793 0 408600 -3027.6793 -3027.6793 3.9744596 3.4882314 -4.193694 12.628841 -3027.6793 0 408700 -3027.6793 -3027.6793 15.948335 10.649482 25.06014 12.135383 -3027.6793 0 408800 -3027.6793 -3027.6793 -1.7632735 -2.1436152 -1.1336643 -2.0125409 -3027.6793 0 408843 -3027.6793 -3027.6793 0.63899725 1.6519166 -0.36136938 0.62644456 -3027.6793 0 Loop time of 1.25681 on 1 procs for 510 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 = -3027.6621757 -3027.67932033 -3027.67932033 Force two-norm initial, final = 9.00154 0.00185403 Force max component initial, final = 8.07202 0.00156679 Final line search alpha, max atom move = 1 0.00156679 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81917 | 0.81917 | 0.81917 | 0.0 | 65.18 Neigh | 0.2445 | 0.2445 | 0.2445 | 0.0 | 19.45 Comm | 0.055162 | 0.055162 | 0.055162 | 0.0 | 4.39 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.04 Other | | 0.1373 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 408843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408843 -3027.4775 -3027.4775 835.09368 -3625.5898 3100.2735 3030.5974 -3027.4775 0 408900 -3027.48 -3027.48 49.211017 195.76303 186.95868 -235.08866 -3027.48 0 409000 -3027.4801 -3027.4801 5.3690226 5.3981983 14.755534 -4.0466649 -3027.4801 0 409100 -3027.4801 -3027.4801 0.77052082 -0.68237009 -9.1888419 12.182774 -3027.4801 0 409200 -3027.4801 -3027.4801 1.417328 2.1806275 -0.57252006 2.6438765 -3027.4801 0 409300 -3027.4801 -3027.4801 -0.00067426923 -0.032578259 -0.014425468 0.04498092 -3027.4801 0 409400 -3027.4801 -3027.4801 -0.00031180206 -0.00084977439 -0.00048619509 0.0004005633 -3027.4801 0 409500 -3027.4801 -3027.4801 -5.460878e-05 -0.00011604465 -0.00012825201 8.0470321e-05 -3027.4801 0 409600 -3027.4801 -3027.4801 -5.9372962e-07 2.0263429e-07 -6.7649311e-07 -1.30733e-06 -3027.4801 0 409655 -3027.4801 -3027.4801 -5.5455391e-08 7.6517312e-08 -2.6204823e-07 1.9164743e-08 -3027.4801 0 Loop time of 1.42027 on 1 procs for 812 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 = -3027.47754665 -3027.48009729 -3027.48009729 Force two-norm initial, final = 5.44224 2.94278e-10 Force max component initial, final = 3.43865 2.48522e-10 Final line search alpha, max atom move = 1 2.48522e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 72.64 Neigh | 0.19823 | 0.19823 | 0.19823 | 0.0 | 13.96 Comm | 0.057177 | 0.057177 | 0.057177 | 0.0 | 4.03 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.06 Other | | 0.132 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409655 -3026.5718 -3026.5718 4652.1126 -3835.244 4058.4174 13733.164 -3026.5718 0 409700 -3026.6108 -3026.6108 -312.13172 -1400.9294 3524.9376 -3060.4034 -3026.6108 0 409800 -3026.6128 -3026.6128 -77.316035 -21.550796 -108.72845 -101.66886 -3026.6128 0 409900 -3026.6129 -3026.6129 12.917357 29.561439 1.7418647 7.4487689 -3026.6129 0 410000 -3026.6129 -3026.6129 -3.2014134 -5.9591797 -0.45476729 -3.1902932 -3026.6129 0 410100 -3026.6129 -3026.6129 -1.6027176 -1.3812378 -2.880346 -0.54656904 -3026.6129 0 410200 -3026.6129 -3026.6129 0.34676691 -0.75685114 1.1334698 0.66368211 -3026.6129 0 410300 -3026.6129 -3026.6129 0.34188837 1.1377965 -0.097877974 -0.014253403 -3026.6129 0 410400 -3026.6129 -3026.6129 0.60023616 -0.2685376 0.076749322 1.9924967 -3026.6129 0 410500 -3026.6129 -3026.6129 -0.040493912 -0.01270863 -0.064892181 -0.043880924 -3026.6129 0 410600 -3026.6129 -3026.6129 0.0022374157 0.0046728672 -0.000845462 0.0028848419 -3026.6129 0 410700 -3026.6129 -3026.6129 -7.2073461e-06 -2.6608869e-05 3.9313565e-05 -3.4326734e-05 -3026.6129 0 410800 -3026.6129 -3026.6129 -1.2415109e-07 -4.0104253e-08 -1.8130497e-07 -1.5104405e-07 -3026.6129 0 410836 -3026.6129 -3026.6129 -4.2049354e-08 -2.0221207e-08 -6.8190145e-08 -3.773671e-08 -3026.6129 0 Loop time of 2.09053 on 1 procs for 1181 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 = -3026.57182436 -3026.61286814 -3026.61286814 Force two-norm initial, final = 14.6511 9.12324e-11 Force max component initial, final = 13.0255 6.46819e-11 Final line search alpha, max atom move = 1 6.46819e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6138 | 1.6138 | 1.6138 | 0.0 | 77.20 Neigh | 0.19652 | 0.19652 | 0.19652 | 0.0 | 9.40 Comm | 0.077258 | 0.077258 | 0.077258 | 0.0 | 3.70 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.06 Other | | 0.2014 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 410836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410836 -3025.2362 -3025.2362 7076.9831 -4260.75 4470.0306 21021.669 -3025.2362 0 410900 -3025.3244 -3025.3244 -31.179025 8.8883005 -45.530083 -56.895292 -3025.3244 0 411000 -3025.327 -3025.327 23.581328 -59.515178 38.607114 91.652049 -3025.327 0 411100 -3025.3271 -3025.3271 13.268109 24.994633 2.5359397 12.273756 -3025.3271 0 411200 -3025.3271 -3025.3271 1.3028392 1.2243442 0.90394472 1.7802286 -3025.3271 0 411300 -3025.3271 -3025.3271 10.001407 12.167357 9.7617297 8.0751346 -3025.3271 0 411400 -3025.3271 -3025.3271 -0.038625334 -0.064360702 0.073912634 -0.12542793 -3025.3271 0 411500 -3025.3271 -3025.3271 0.10143541 0.21236346 -0.063487522 0.15543028 -3025.3271 0 411600 -3025.3271 -3025.3271 0.00088793349 0.00062410915 0.00068890247 0.0013507888 -3025.3271 0 411700 -3025.3271 -3025.3271 3.2142272e-08 -5.5821722e-09 -1.459286e-07 2.4793758e-07 -3025.3271 0 411749 -3025.3271 -3025.3271 2.8023215e-08 3.5453906e-08 1.2504232e-08 3.6111506e-08 -3025.3271 0 Loop time of 1.70837 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 = -3025.23623498 -3025.32708068 -3025.32708068 Force two-norm initial, final = 21.6985 7.01412e-11 Force max component initial, final = 19.9423 3.42549e-11 Final line search alpha, max atom move = 1 3.42549e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2712 | 1.2712 | 1.2712 | 0.0 | 74.41 Neigh | 0.22305 | 0.22305 | 0.22305 | 0.0 | 13.06 Comm | 0.063818 | 0.063818 | 0.063818 | 0.0 | 3.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.06 Other | | 0.1491 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 209 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411749 -3024.1955 -3024.1955 6075.9704 1410.2966 -532.60654 17350.221 -3024.1955 0 411800 -3024.2551 -3024.2551 -15.664227 217.42625 -525.56014 261.14121 -3024.2551 0 411900 -3024.257 -3024.257 -9.2459655 -18.949356 20.151036 -28.939577 -3024.257 0 412000 -3024.257 -3024.257 -0.16444267 1.3047984 22.408105 -24.206232 -3024.257 0 412100 -3024.257 -3024.257 1.0920849 2.3936006 -0.095402523 0.97805673 -3024.257 0 412200 -3024.257 -3024.257 -0.038806157 -0.11810621 0.22519524 -0.2235075 -3024.257 0 412300 -3024.257 -3024.257 -0.090341988 -0.17749771 0.1860973 -0.27962555 -3024.257 0 412400 -3024.257 -3024.257 -0.017096464 -0.05280434 0.049502812 -0.047987863 -3024.257 0 412500 -3024.257 -3024.257 -0.08908367 -0.13717867 0.044323516 -0.17439585 -3024.257 0 412600 -3024.257 -3024.257 -0.038769494 -0.05032735 -0.01758743 -0.048393702 -3024.257 0 412672 -3024.257 -3024.257 -0.010923466 -0.031265509 -0.0074687633 0.0059638749 -3024.257 0 Loop time of 1.61048 on 1 procs for 923 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 = -3024.19545102 -3024.25698537 -3024.25698537 Force two-norm initial, final = 17.2962 3.15174e-05 Force max component initial, final = 16.4643 2.96766e-05 Final line search alpha, max atom move = 1 2.96766e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 73.25 Neigh | 0.21525 | 0.21525 | 0.21525 | 0.0 | 13.37 Comm | 0.064086 | 0.064086 | 0.064086 | 0.0 | 3.98 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.06 Other | | 0.1502 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 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 : 412672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412672 -3022.5892 -3022.5892 8679.6879 -3619.0479 3759.3396 25898.772 -3022.5892 0 412700 -3022.7104 -3022.7104 690.60567 440.85042 4009.9493 -2378.9827 -3022.7104 0 412800 -3022.7217 -3022.7217 -43.918118 -28.193443 -263.48015 159.91924 -3022.7217 0 412900 -3022.7219 -3022.7219 -16.436551 -36.022585 -2.7917811 -10.495287 -3022.7219 0 413000 -3022.7219 -3022.7219 35.137205 31.516062 20.592863 53.30269 -3022.7219 0 413100 -3022.7219 -3022.7219 -4.8790625 -1.5079904 -7.9912755 -5.1379216 -3022.7219 0 413200 -3022.7219 -3022.7219 0.69610144 0.50304388 -0.97217431 2.5574347 -3022.7219 0 413300 -3022.7219 -3022.7219 0.053859479 0.15231509 -0.15796277 0.16722612 -3022.7219 0 413400 -3022.7219 -3022.7219 -0.0012500334 0.00067161875 0.0013300655 -0.0057517844 -3022.7219 0 413500 -3022.7219 -3022.7219 -7.6544847e-05 -4.9018346e-05 -5.5752753e-05 -0.00012486344 -3022.7219 0 413600 -3022.7219 -3022.7219 -1.151991e-07 -4.0813467e-06 3.0851488e-06 6.506006e-07 -3022.7219 0 413665 -3022.7219 -3022.7219 4.5253177e-07 -3.8694851e-08 9.5917187e-07 4.3711828e-07 -3022.7219 0 Loop time of 2.32254 on 1 procs for 993 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 = -3022.58916715 -3022.72192531 -3022.72192531 Force two-norm initial, final = 26.2103 1.02114e-09 Force max component initial, final = 24.5827 9.10698e-10 Final line search alpha, max atom move = 1 9.10698e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.795 | 1.795 | 1.795 | 0.0 | 77.29 Neigh | 0.26526 | 0.26526 | 0.26526 | 0.0 | 11.42 Comm | 0.073219 | 0.073219 | 0.073219 | 0.0 | 3.15 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.05 Other | | 0.1877 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 237 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413665 -3021.1293 -3021.1293 8640.5432 -3126.3896 3415.7337 25632.285 -3021.1293 0 413700 -3021.244 -3021.244 649.38911 -49.25023 1402.482 594.9356 -3021.244 0 413800 -3021.2538 -3021.2538 337.3252 67.932361 465.56741 478.47583 -3021.2538 0 413900 -3021.2543 -3021.2543 9.190106 -14.979327 72.732524 -30.182879 -3021.2543 0 414000 -3021.2543 -3021.2543 -7.1799307 -10.377438 -1.341414 -9.8209405 -3021.2543 0 414100 -3021.2543 -3021.2543 -1.1472419 4.8701014 -5.3297076 -2.9821197 -3021.2543 0 414200 -3021.2543 -3021.2543 0.35571449 0.79483022 0.81141309 -0.53909985 -3021.2543 0 414300 -3021.2543 -3021.2543 -0.027028629 0.11233268 -0.15776601 -0.03565256 -3021.2543 0 414351 -3021.2543 -3021.2543 0.077528553 -0.0093717699 0.12548835 0.11646908 -3021.2543 0 Loop time of 1.41056 on 1 procs for 686 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 = -3021.12929182 -3021.25429315 -3021.25429315 Force two-norm initial, final = 25.7998 0.00021055 Force max component initial, final = 24.3388 0.000119194 Final line search alpha, max atom move = 1 0.000119194 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97515 | 0.97515 | 0.97515 | 0.0 | 69.13 Neigh | 0.2737 | 0.2737 | 0.2737 | 0.0 | 19.40 Comm | 0.054513 | 0.054513 | 0.054513 | 0.0 | 3.86 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.05 Other | | 0.1063 | | | 7.54 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: 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 = 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 : 414351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414351 -3019.8488 -3019.8488 7528.1179 -2989.057 2885.3961 22688.014 -3019.8488 0 414400 -3019.9446 -3019.9446 -1214.802 -1220.6813 -1009.6488 -1414.0761 -3019.9446 0 414500 -3019.9483 -3019.9483 203.561 256.76897 187.32537 166.58865 -3019.9483 0 414600 -3019.9484 -3019.9484 -8.0136911 -306.22399 56.017996 226.16492 -3019.9484 0 414700 -3019.9484 -3019.9484 3.1011288 17.488854 -3.0788264 -5.106641 -3019.9484 0 414800 -3019.9484 -3019.9484 1.1697662 1.5064798 0.59567063 1.4071481 -3019.9484 0 414900 -3019.9484 -3019.9484 0.57169752 0.087153959 0.87137889 0.75655972 -3019.9484 0 415000 -3019.9484 -3019.9484 0.25116309 0.10528848 0.15782447 0.49037631 -3019.9484 0 415100 -3019.9484 -3019.9484 -0.022020078 -0.059238411 0.012998541 -0.019820364 -3019.9484 0 415200 -3019.9484 -3019.9484 -0.011021569 -0.012209335 -0.04861755 0.027762178 -3019.9484 0 415300 -3019.9484 -3019.9484 0.0019935233 0.0035726833 0.0096935115 -0.007285625 -3019.9484 0 415398 -3019.9484 -3019.9484 5.0853428e-05 -5.4908029e-05 0.00052941662 -0.00032194831 -3019.9484 0 Loop time of 1.79997 on 1 procs for 1047 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 = -3019.8488481 -3019.94844644 -3019.94844644 Force two-norm initial, final = 22.8594 6.22741e-07 Force max component initial, final = 21.5513 5.0304e-07 Final line search alpha, max atom move = 1 5.0304e-07 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3483 | 1.3483 | 1.3483 | 0.0 | 74.91 Neigh | 0.21178 | 0.21178 | 0.21178 | 0.0 | 11.77 Comm | 0.070164 | 0.070164 | 0.070164 | 0.0 | 3.90 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.06 Other | | 0.1684 | | | 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 194 Dangerous builds = 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 : 415398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415398 -3018.7823 -3018.7823 6412.7947 -2323.4882 2390.6622 19171.21 -3018.7823 0 415400 -3018.7873 -3018.7873 615.76552 3066.3814 2126.6464 -3345.7312 -3018.7873 0 415500 -3018.8531 -3018.8531 5.8060648 387.71529 -202.17566 -168.12144 -3018.8531 0 415600 -3018.8535 -3018.8535 -54.23278 -5.0723917 -27.362828 -130.26312 -3018.8535 0 415700 -3018.8535 -3018.8535 -8.4461882 22.231112 -62.250571 14.680894 -3018.8535 0 415800 -3018.8535 -3018.8535 -0.3902257 -1.7744051 -0.49712665 1.1008546 -3018.8535 0 415900 -3018.8535 -3018.8535 0.0048162541 -0.010947106 0.0046433397 0.020752529 -3018.8535 0 416000 -3018.8535 -3018.8535 7.7531612e-05 7.7046094e-05 5.9948014e-05 9.5600728e-05 -3018.8535 0 416100 -3018.8535 -3018.8535 2.7706981e-07 1.9494179e-07 2.8160302e-07 3.5466461e-07 -3018.8535 0 416165 -3018.8535 -3018.8535 -2.7317016e-07 -3.804795e-07 -1.5428919e-07 -2.847418e-07 -3018.8535 0 Loop time of 1.45978 on 1 procs for 767 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 = -3018.78234145 -3018.85353554 -3018.85353554 Force two-norm initial, final = 19.2776 5.35438e-10 Force max component initial, final = 18.2169 3.61666e-10 Final line search alpha, max atom move = 1 3.61666e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97866 | 0.97866 | 0.97866 | 0.0 | 67.04 Neigh | 0.30129 | 0.30129 | 0.30129 | 0.0 | 20.64 Comm | 0.056833 | 0.056833 | 0.056833 | 0.0 | 3.89 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.122 | | | 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: 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 = 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 : 416165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416165 -3017.9471 -3017.9471 4970.8382 -1974.229 1811.0272 15075.716 -3017.9471 0 416200 -3017.989 -3017.989 -192.78887 -130.55237 -126.90867 -320.90557 -3017.989 0 416300 -3017.9915 -3017.9915 -49.715996 -51.724433 68.685556 -166.10911 -3017.9915 0 416400 -3017.9916 -3017.9916 -36.49238 57.491436 -83.341979 -83.626596 -3017.9916 0 416500 -3017.9916 -3017.9916 3.8298141 4.7820266 4.2562325 2.4511833 -3017.9916 0 416600 -3017.9916 -3017.9916 0.075507552 -0.10497492 0.22680524 0.10469233 -3017.9916 0 416700 -3017.9916 -3017.9916 0.16569451 0.31632128 0.23343969 -0.052677445 -3017.9916 0 416776 -3017.9916 -3017.9916 0.013457027 0.039019909 -0.0066641215 0.008015293 -3017.9916 0 Loop time of 1.1126 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.94711879 -3017.99156985 -3017.99156985 Force two-norm initial, final = 15.165 5.62901e-05 Force max component initial, final = 14.3296 3.70988e-05 Final line search alpha, max atom move = 1 3.70988e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76011 | 0.76011 | 0.76011 | 0.0 | 68.32 Neigh | 0.21141 | 0.21141 | 0.21141 | 0.0 | 19.00 Comm | 0.045794 | 0.045794 | 0.045794 | 0.0 | 4.12 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.06 Other | | 0.09449 | | | 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: 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 = 193 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416776 -3017.3473 -3017.3473 3559.013 -1530.1885 1310.3753 10896.852 -3017.3473 0 416800 -3017.3684 -3017.3684 -1370.5214 -1226.7629 -2420.0633 -464.73804 -3017.3684 0 416900 -3017.3705 -3017.3705 -227.03239 -282.44214 -403.34846 4.693437 -3017.3705 0 417000 -3017.3706 -3017.3706 17.693817 27.199116 -0.48239352 26.364729 -3017.3706 0 417100 -3017.3706 -3017.3706 2.9248301 2.2334402 6.2750051 0.26604512 -3017.3706 0 417200 -3017.3706 -3017.3706 0.15318997 -0.10175766 0.39435539 0.16697216 -3017.3706 0 417300 -3017.3706 -3017.3706 0.012432107 -0.019896782 -0.0092580298 0.066451134 -3017.3706 0 417400 -3017.3706 -3017.3706 0.0070755239 0.031171501 -0.009903374 -4.1555272e-05 -3017.3706 0 417500 -3017.3706 -3017.3706 1.7108401e-05 1.7029143e-05 0.00011166578 -7.7369716e-05 -3017.3706 0 417554 -3017.3706 -3017.3706 -4.7124006e-07 6.4612864e-08 -1.0519481e-06 -4.2638499e-07 -3017.3706 0 Loop time of 1.38307 on 1 procs for 778 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 = -3017.34730983 -3017.37056593 -3017.37056593 Force two-norm initial, final = 10.9656 1.94541e-09 Force max component initial, final = 10.36 1.00028e-09 Final line search alpha, max atom move = 1 1.00028e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 72.83 Neigh | 0.19529 | 0.19529 | 0.19529 | 0.0 | 14.12 Comm | 0.054558 | 0.054558 | 0.054558 | 0.0 | 3.94 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.125 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 177 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417554 -3016.9856 -3016.9856 2297.9394 -734.36849 799.51855 6828.6683 -3016.9856 0 417600 -3016.994 -3016.994 68.944429 995.36003 -646.49139 -142.03536 -3016.994 0 417700 -3016.9945 -3016.9945 4.9300108 3.1966201 7.1638061 4.4296061 -3016.9945 0 417800 -3016.9945 -3016.9945 -5.799061 -17.746568 12.164206 -11.814821 -3016.9945 0 417900 -3016.9945 -3016.9945 -0.31085921 -0.14598801 0.099872855 -0.88646248 -3016.9945 0 418000 -3016.9945 -3016.9945 -1.423863 -1.402525 -0.98575858 -1.8833056 -3016.9945 0 418100 -3016.9945 -3016.9945 0.0078137158 -0.0059210914 0.054935766 -0.025573527 -3016.9945 0 418126 -3016.9945 -3016.9945 -0.0998243 -0.14591702 -0.076769406 -0.076786473 -3016.9945 0 Loop time of 1.03481 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.98564329 -3016.9944552 -3016.9944552 Force two-norm initial, final = 6.82653 0.000173417 Force max component initial, final = 6.49338 0.00013877 Final line search alpha, max atom move = 1 0.00013877 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74376 | 0.74376 | 0.74376 | 0.0 | 71.87 Neigh | 0.15317 | 0.15317 | 0.15317 | 0.0 | 14.80 Comm | 0.041844 | 0.041844 | 0.041844 | 0.0 | 4.04 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.09522 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 138 Dangerous builds = 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 : 418126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418126 -3016.8614 -3016.8614 776.38607 -315.25882 321.84715 2322.5699 -3016.8614 0 418200 -3016.8625 -3016.8625 -15.783353 -20.197584 -7.521636 -19.630839 -3016.8625 0 418300 -3016.8625 -3016.8625 -3.651804 -18.820569 -1.294398 9.1595546 -3016.8625 0 418400 -3016.8625 -3016.8625 -0.019984178 0.13957092 -0.16781245 -0.031711011 -3016.8625 0 418500 -3016.8625 -3016.8625 0.020223083 -0.077540103 0.10497874 0.033230608 -3016.8625 0 418600 -3016.8625 -3016.8625 -0.00017515697 -0.0010742338 0.0005781817 -2.9418869e-05 -3016.8625 0 418700 -3016.8625 -3016.8625 -2.9408162e-07 -2.548088e-07 -3.368645e-07 -2.9057156e-07 -3016.8625 0 418751 -3016.8625 -3016.8625 3.278501e-08 4.9455756e-08 5.1884045e-08 -2.984771e-09 -3016.8625 0 Loop time of 1.20013 on 1 procs for 625 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 = -3016.8613934 -3016.8624837 -3016.8624837 Force two-norm initial, final = 2.34011 1.83217e-10 Force max component initial, final = 2.20878 4.93439e-11 Final line search alpha, max atom move = 1 4.93439e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89945 | 0.89945 | 0.89945 | 0.0 | 74.95 Neigh | 0.14445 | 0.14445 | 0.14445 | 0.0 | 12.04 Comm | 0.054062 | 0.054062 | 0.054062 | 0.0 | 4.50 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.06 Other | | 0.1013 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418751 -3016.973 -3016.973 -735.77082 184.27349 -322.3123 -2069.2737 -3016.973 0 418800 -3016.9737 -3016.9737 -61.171676 -9.9672986 -6.3705413 -167.17719 -3016.9737 0 418900 -3016.9737 -3016.9737 -3.0562789 2.4480928 -3.9930909 -7.6238387 -3016.9737 0 419000 -3016.9737 -3016.9737 0.73069071 1.2675888 0.62581809 0.29866528 -3016.9737 0 419100 -3016.9737 -3016.9737 -0.21235403 -0.93060972 -0.27793084 0.57147846 -3016.9737 0 419200 -3016.9737 -3016.9737 -0.077485341 0.0076660181 -0.14119161 -0.09893043 -3016.9737 0 419300 -3016.9737 -3016.9737 -0.0024688264 0.017825832 -0.0060001443 -0.019232167 -3016.9737 0 419309 -3016.9737 -3016.9737 -0.00039678012 0.0052998835 0.00097494358 -0.0074651675 -3016.9737 0 Loop time of 0.983776 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.97297975 -3016.97374553 -3016.97374553 Force two-norm initial, final = 2.0655 1.20324e-05 Force max component initial, final = 1.96797 7.09971e-06 Final line search alpha, max atom move = 1 7.09971e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71445 | 0.71445 | 0.71445 | 0.0 | 72.62 Neigh | 0.14195 | 0.14195 | 0.14195 | 0.0 | 14.43 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 3.96 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.08765 | | | 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: 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 = 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 : 419309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419309 -3017.3213 -3017.3213 -1979.6876 869.82214 -707.87162 -6101.0133 -3017.3213 0 419400 -3017.3285 -3017.3285 -40.916305 -213.76099 102.41636 -11.404288 -3017.3285 0 419500 -3017.3286 -3017.3286 -25.633393 -25.211271 -42.491112 -9.1977962 -3017.3286 0 419600 -3017.3287 -3017.3287 -1.7187815 -1.719763 -0.80443462 -2.6321469 -3017.3287 0 419700 -3017.3287 -3017.3287 0.16169787 0.29099423 -0.21133252 0.40543188 -3017.3287 0 419800 -3017.3287 -3017.3287 -0.089271304 -0.10627728 0.45313192 -0.61466855 -3017.3287 0 419900 -3017.3287 -3017.3287 0.090100254 0.16523525 -0.43275096 0.53781647 -3017.3287 0 420000 -3017.3287 -3017.3287 -0.029823774 0.064011436 0.068489685 -0.22197244 -3017.3287 0 420100 -3017.3287 -3017.3287 -0.075329776 -0.091581143 0.010459377 -0.14486756 -3017.3287 0 420200 -3017.3287 -3017.3287 -0.0081292636 -0.020650741 0.043482951 -0.047220001 -3017.3287 0 420300 -3017.3287 -3017.3287 -0.0043425255 -0.0056601436 -0.0036509225 -0.0037165105 -3017.3287 0 420400 -3017.3287 -3017.3287 4.6508975e-06 9.4547286e-06 3.4663662e-05 -3.0165698e-05 -3017.3287 0 420487 -3017.3287 -3017.3287 3.7221833e-06 5.4983613e-06 1.5471049e-06 4.1210839e-06 -3017.3287 0 Loop time of 2.00744 on 1 procs for 1178 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 = -3017.32125258 -3017.32865464 -3017.32865464 Force two-norm initial, final = 6.12217 6.78267e-09 Force max component initial, final = 5.80213 5.22838e-09 Final line search alpha, max atom move = 1 5.22838e-09 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 77.44 Neigh | 0.16634 | 0.16634 | 0.16634 | 0.0 | 8.29 Comm | 0.071739 | 0.071739 | 0.071739 | 0.0 | 3.57 Output | 0.013937 | 0.013937 | 0.013937 | 0.0 | 0.69 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.06 Other | | 0.1997 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 420487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420487 -3017.9067 -3017.9067 -3180.1169 1332.4739 -1129.3805 -9743.4441 -3017.9067 0 420500 -3017.9231 -3017.9231 496.02023 669.06264 261.87944 557.1186 -3017.9231 0 420600 -3017.9271 -3017.9271 -182.30172 -307.99777 -74.964763 -163.94263 -3017.9271 0 420700 -3017.9271 -3017.9271 7.7356994 21.399745 -15.340721 17.148074 -3017.9271 0 420800 -3017.9271 -3017.9271 0.71865448 0.85160516 1.2465831 0.057775186 -3017.9271 0 420900 -3017.9271 -3017.9271 -0.26426141 -0.72692921 1.2269437 -1.2927987 -3017.9271 0 421000 -3017.9271 -3017.9271 -0.12647021 -0.2885926 -0.2086048 0.11778677 -3017.9271 0 421100 -3017.9271 -3017.9271 0.0017350935 0.0033550763 -0.00084030938 0.0026905136 -3017.9271 0 421200 -3017.9271 -3017.9271 -1.1004751e-05 1.4382529e-06 -2.3167045e-05 -1.128546e-05 -3017.9271 0 421267 -3017.9271 -3017.9271 -1.1396986e-07 -1.2061453e-06 5.8317144e-07 2.8106425e-07 -3017.9271 0 Loop time of 1.38878 on 1 procs for 780 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 = -3017.90671314 -3017.92711409 -3017.92711409 Force two-norm initial, final = 9.79795 1.33949e-09 Force max component initial, final = 9.26516 1.14672e-09 Final line search alpha, max atom move = 1 1.14672e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 74.39 Neigh | 0.17898 | 0.17898 | 0.17898 | 0.0 | 12.89 Comm | 0.052844 | 0.052844 | 0.052844 | 0.0 | 3.81 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1228 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 160 Dangerous builds = 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 : 421267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421267 -3018.7269 -3018.7269 -4473.7258 1634.8573 -1613.1322 -13442.902 -3018.7269 0 421300 -3018.764 -3018.764 -59.976743 24.283442 6.6661027 -210.87977 -3018.764 0 421400 -3018.7664 -3018.7664 183.45183 109.74115 272.72814 167.88619 -3018.7664 0 421500 -3018.7665 -3018.7665 -29.802665 -19.252984 -30.099729 -40.055283 -3018.7665 0 421600 -3018.7665 -3018.7665 -0.43241267 3.8448504 -3.5170689 -1.6250194 -3018.7665 0 421700 -3018.7665 -3018.7665 3.2001605 5.1640897 4.3096648 0.12672697 -3018.7665 0 421800 -3018.7665 -3018.7665 0.38358277 0.74363303 -0.21553528 0.62265056 -3018.7665 0 421900 -3018.7665 -3018.7665 0.5536586 -0.24935348 1.1226402 0.78768905 -3018.7665 0 421957 -3018.7665 -3018.7665 -0.22924053 -0.40406052 -0.022120707 -0.26154037 -3018.7665 0 Loop time of 1.22877 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.72693193 -3018.76651282 -3018.76651282 Force two-norm initial, final = 13.5013 0.000617753 Force max component initial, final = 12.7809 0.000384059 Final line search alpha, max atom move = 1 0.000384059 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85975 | 0.85975 | 0.85975 | 0.0 | 69.97 Neigh | 0.21662 | 0.21662 | 0.21662 | 0.0 | 17.63 Comm | 0.049112 | 0.049112 | 0.049112 | 0.0 | 4.00 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1024 | | | 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: 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 = 200 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421957 -3019.7779 -3019.7779 -5501.4788 2099.849 -1945.2224 -16659.063 -3019.7779 0 422000 -3019.837 -3019.837 -794.67468 766.87373 -1913.5476 -1237.3502 -3019.837 0 422100 -3019.8407 -3019.8407 -41.654565 -102.56236 57.784954 -80.186287 -3019.8407 0 422200 -3019.8407 -3019.8407 1.8745572 1.4375967 5.8611345 -1.6750597 -3019.8407 0 422300 -3019.8407 -3019.8407 5.5506565 -0.22660132 7.1021108 9.77646 -3019.8407 0 422400 -3019.8407 -3019.8407 0.33605009 -3.0557083 -1.1806292 5.2444878 -3019.8407 0 422500 -3019.8407 -3019.8407 -0.82489776 -1.2551338 -0.41503 -0.80452952 -3019.8407 0 422600 -3019.8407 -3019.8407 -0.017931735 -0.03466026 -0.055745477 0.036610534 -3019.8407 0 422700 -3019.8407 -3019.8407 -0.039574734 -0.12545362 -0.058101121 0.064830542 -3019.8407 0 422734 -3019.8407 -3019.8407 -0.00084582572 -0.0044741016 -0.003221586 0.0051582105 -3019.8407 0 Loop time of 2.01219 on 1 procs for 777 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 = -3019.77794307 -3019.84074407 -3019.84074407 Force two-norm initial, final = 16.7486 1.01645e-05 Force max component initial, final = 15.8349 4.90312e-06 Final line search alpha, max atom move = 1 4.90312e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3502 | 1.3502 | 1.3502 | 0.0 | 67.10 Neigh | 0.3755 | 0.3755 | 0.3755 | 0.0 | 18.66 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 5.62 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.04 Other | | 0.1723 | | | 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: 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 = 246 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 : 422734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422734 -3021.041 -3021.041 -6402.6815 2583.7033 -2279.2057 -19512.542 -3021.041 0 422800 -3021.1259 -3021.1259 330.26826 526.86217 466.46646 -2.5238452 -3021.1259 0 422900 -3021.1289 -3021.1289 -134.87925 10.149646 -359.10794 -55.679453 -3021.1289 0 423000 -3021.1289 -3021.1289 -6.0783622 4.9355902 -2.591115 -20.579562 -3021.1289 0 423100 -3021.129 -3021.129 -2.2543888 -2.7443653 -1.9091277 -2.1096734 -3021.129 0 423200 -3021.129 -3021.129 0.041268582 0.49303448 0.39820102 -0.76742975 -3021.129 0 423217 -3021.129 -3021.129 0.0051550345 0.059528324 -0.067357913 0.023294692 -3021.129 0 Loop time of 1.16468 on 1 procs for 483 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 = -3021.04104207 -3021.12895605 -3021.12895605 Force two-norm initial, final = 19.6364 0.000379698 Force max component initial, final = 18.5419 7.94666e-05 Final line search alpha, max atom move = 1 7.94666e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68635 | 0.68635 | 0.68635 | 0.0 | 58.93 Neigh | 0.34598 | 0.34598 | 0.34598 | 0.0 | 29.71 Comm | 0.044557 | 0.044557 | 0.044557 | 0.0 | 3.83 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.04 Other | | 0.08715 | | | 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: 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 = 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 : 423217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423217 -3022.4747 -3022.4747 -7300.3868 2741.4497 -2848.7101 -21793.9 -3022.4747 0 423300 -3022.5836 -3022.5836 1620.1975 3661.3315 -520.77283 1720.0337 -3022.5836 0 423400 -3022.5853 -3022.5853 100.77906 -12.633393 129.15198 185.81859 -3022.5853 0 423500 -3022.5854 -3022.5854 9.566702 18.606567 7.4773159 2.6162227 -3022.5854 0 423600 -3022.5854 -3022.5854 7.1907188 -1.3157855 8.7635706 14.124371 -3022.5854 0 423700 -3022.5854 -3022.5854 -0.50681437 -1.5181394 0.71052887 -0.71283255 -3022.5854 0 423800 -3022.5854 -3022.5854 -0.091377732 -0.05507724 -0.4976374 0.27858144 -3022.5854 0 423900 -3022.5854 -3022.5854 0.28044307 0.52749748 0.35514379 -0.041312057 -3022.5854 0 424000 -3022.5854 -3022.5854 -0.00087885818 -0.001927126 0.00053060339 -0.001240052 -3022.5854 0 424064 -3022.5854 -3022.5854 -1.290156e-05 -0.00026588367 0.00016266534 6.4513655e-05 -3022.5854 0 Loop time of 1.69167 on 1 procs for 847 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 = -3022.47465348 -3022.5853685 -3022.5853685 Force two-norm initial, final = 21.9419 3.33044e-07 Force max component initial, final = 20.7028 2.52453e-07 Final line search alpha, max atom move = 1 2.52453e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1836 | 1.1836 | 1.1836 | 0.0 | 69.97 Neigh | 0.29078 | 0.29078 | 0.29078 | 0.0 | 17.19 Comm | 0.061134 | 0.061134 | 0.061134 | 0.0 | 3.61 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.05 Other | | 0.155 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 424064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424064 -3024.0016 -3024.0016 -7614.7009 2881.0271 -3203.1859 -22521.944 -3024.0016 0 424100 -3024.1125 -3024.1125 345.3428 -661.99022 1591.1216 106.89708 -3024.1125 0 424200 -3024.1217 -3024.1217 -61.386361 -50.045075 -51.349725 -82.764284 -3024.1217 0 424300 -3024.1219 -3024.1219 -50.660023 -1.0878546 -63.810631 -87.081582 -3024.1219 0 424400 -3024.1219 -3024.1219 2.7940901 15.262972 -11.509484 4.6287826 -3024.1219 0 424500 -3024.1219 -3024.1219 -0.92458156 2.1330524 -1.9949341 -2.911863 -3024.1219 0 424600 -3024.1219 -3024.1219 1.3620718 -0.45675923 2.6280254 1.9149492 -3024.1219 0 424700 -3024.1219 -3024.1219 0.53060308 0.29927209 1.0185694 0.27396773 -3024.1219 0 424800 -3024.1219 -3024.1219 0.010279718 -0.018300674 0.0041981193 0.044941708 -3024.1219 0 424900 -3024.1219 -3024.1219 0.0050220243 0.012656546 -0.010596408 0.013005934 -3024.1219 0 425000 -3024.1219 -3024.1219 0.00010239571 0.00010471695 5.0347961e-05 0.00015212221 -3024.1219 0 425100 -3024.1219 -3024.1219 1.6322856e-06 2.7163557e-06 1.2097851e-05 -9.9173498e-06 -3024.1219 0 425200 -3024.1219 -3024.1219 -6.992537e-07 -8.0762472e-08 -8.9816108e-07 -1.1188375e-06 -3024.1219 0 425203 -3024.1219 -3024.1219 2.0189613e-07 9.3917242e-08 4.0821403e-07 1.035571e-07 -3024.1219 0 Loop time of 2.01181 on 1 procs for 1139 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.00158175 -3024.12189563 -3024.12189563 Force two-norm initial, final = 22.7239 4.71412e-10 Force max component initial, final = 21.3864 3.87514e-10 Final line search alpha, max atom move = 1 3.87514e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5089 | 1.5089 | 1.5089 | 0.0 | 75.00 Neigh | 0.23444 | 0.23444 | 0.23444 | 0.0 | 11.65 Comm | 0.076818 | 0.076818 | 0.076818 | 0.0 | 3.82 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.06 Other | | 0.1901 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 425203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425203 -3025.4752 -3025.4752 -7117.2509 3018.6714 -3292.2015 -21078.223 -3025.4752 0 425300 -3025.5822 -3025.5822 -364.66594 -627.27272 -187.59249 -279.13261 -3025.5822 0 425400 -3025.5826 -3025.5826 80.078267 144.94606 58.992067 36.296672 -3025.5826 0 425500 -3025.5826 -3025.5826 -25.857114 -70.831062 -2.09888 -4.641401 -3025.5826 0 425600 -3025.5826 -3025.5826 -9.3468503 -22.449936 -5.543968 -0.046647155 -3025.5826 0 425700 -3025.5826 -3025.5826 -0.23473719 0.17068214 -0.01215775 -0.86273596 -3025.5826 0 425800 -3025.5826 -3025.5826 0.11046137 0.10471943 0.067405239 0.15925943 -3025.5826 0 425900 -3025.5826 -3025.5826 0.0025129558 0.0013168842 0.0033386149 0.0028833683 -3025.5826 0 425958 -3025.5826 -3025.5826 -1.1333465e-05 -0.00016946128 0.0001258313 9.6295854e-06 -3025.5826 0 Loop time of 1.63076 on 1 procs for 755 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 = -3025.47519533 -3025.5826271 -3025.5826271 Force two-norm initial, final = 21.3647 2.0468e-07 Force max component initial, final = 20.0079 1.60776e-07 Final line search alpha, max atom move = 1 1.60776e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 67.63 Neigh | 0.32876 | 0.32876 | 0.32876 | 0.0 | 20.16 Comm | 0.059101 | 0.059101 | 0.059101 | 0.0 | 3.62 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.139 | | | 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: 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 = 270 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425958 -3026.6739 -3026.6739 -5848.0336 2791.8782 -3274.6585 -17061.321 -3026.6739 0 426000 -3026.7379 -3026.7379 -836.47028 -845.75873 -1359.7803 -303.87183 -3026.7379 0 426100 -3026.7428 -3026.7428 123.99373 127.34567 19.313301 225.32221 -3026.7428 0 426200 -3026.7428 -3026.7428 15.109019 45.520524 -16.418408 16.22494 -3026.7428 0 426300 -3026.7428 -3026.7428 -2.1594272 -2.5523283 -2.3043938 -1.6215595 -3026.7428 0 426400 -3026.7428 -3026.7428 -3.5935602 -6.8850367 -3.9596603 0.064016264 -3026.7428 0 426483 -3026.7428 -3026.7428 0.38027508 0.68311285 -0.488619 0.94633138 -3026.7428 0 Loop time of 1.06701 on 1 procs for 525 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 = -3026.67394168 -3026.74280608 -3026.74280608 Force two-norm initial, final = 17.4216 0.00130571 Force max component initial, final = 16.1894 0.000898026 Final line search alpha, max atom move = 1 0.000898026 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68656 | 0.68656 | 0.68656 | 0.0 | 64.34 Neigh | 0.24957 | 0.24957 | 0.24957 | 0.0 | 23.39 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 4.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.08638 | | | 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 226 Dangerous builds = 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 : 426483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426483 -3027.3197 -3027.3197 -2999.1643 2597.928 -2749.639 -8845.7817 -3027.3197 0 426500 -3027.3358 -3027.3358 336.48505 1200.3967 242.19161 -433.13319 -3027.3358 0 426600 -3027.3385 -3027.3385 -529.17029 -537.07465 -121.37281 -929.0634 -3027.3385 0 426700 -3027.3385 -3027.3385 7.507244 9.7108171 6.2159446 6.5949703 -3027.3385 0 426800 -3027.3385 -3027.3385 -0.63994225 -3.724156 -10.943926 12.748255 -3027.3385 0 426900 -3027.3385 -3027.3385 -1.9388439 -1.4874537 -2.7943245 -1.5347534 -3027.3385 0 426911 -3027.3385 -3027.3385 0.10078448 0.16579385 -0.010414833 0.14697443 -3027.3385 0 Loop time of 1.3616 on 1 procs for 428 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 = -3027.31968982 -3027.33850381 -3027.33850381 Force two-norm initial, final = 9.50147 0.000369397 Force max component initial, final = 8.39143 0.000157237 Final line search alpha, max atom move = 1 0.000157237 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88361 | 0.88361 | 0.88361 | 0.0 | 64.90 Neigh | 0.27832 | 0.27832 | 0.27832 | 0.0 | 20.44 Comm | 0.078783 | 0.078783 | 0.078783 | 0.0 | 5.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.03 Other | | 0.1203 | | | 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: 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 = 171 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 : 426911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426911 -3027.1752 -3027.1752 966.97116 2193.7354 -1705.0849 2412.263 -3027.1752 0 427000 -3027.1765 -3027.1765 -27.583672 -84.53071 -1.9785818 3.7582752 -3027.1765 0 427100 -3027.1765 -3027.1765 1.7017526 1.6086408 1.8938049 1.6028122 -3027.1765 0 427200 -3027.1765 -3027.1765 -0.20447287 -0.61367546 -0.024911567 0.025168419 -3027.1765 0 427300 -3027.1765 -3027.1765 -0.1753534 -0.98696219 0.43641916 0.024482834 -3027.1765 0 427400 -3027.1765 -3027.1765 -0.1385732 -0.045075669 -0.58244768 0.21180375 -3027.1765 0 427500 -3027.1765 -3027.1765 -0.097342587 -0.002913957 -0.1256412 -0.1634726 -3027.1765 0 427600 -3027.1765 -3027.1765 -0.03686441 -0.053661281 -0.0025482701 -0.054383678 -3027.1765 0 427700 -3027.1765 -3027.1765 -2.2758055e-05 -0.00040393584 0.00041999809 -8.4336417e-05 -3027.1765 0 427800 -3027.1765 -3027.1765 -2.0706511e-06 -4.1864832e-05 2.3209547e-05 1.2443332e-05 -3027.1765 0 427862 -3027.1765 -3027.1765 8.3011711e-07 7.5438555e-07 2.0294127e-07 1.5330245e-06 -3027.1765 0 Loop time of 1.78539 on 1 procs for 951 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 = -3027.17518975 -3027.17650564 -3027.17650564 Force two-norm initial, final = 3.55786 1.70052e-09 Force max component initial, final = 2.28806 1.45408e-09 Final line search alpha, max atom move = 1 1.45408e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 79.45 Neigh | 0.13272 | 0.13272 | 0.13272 | 0.0 | 7.43 Comm | 0.07137 | 0.07137 | 0.07137 | 0.0 | 4.00 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.05 Other | | 0.1616 | | | 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: 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 = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427862 -3026.2026 -3026.2026 5063.8014 1284.1939 -600.50574 14507.716 -3026.2026 0 427900 -3026.2457 -3026.2457 893.86689 146.02283 -556.30038 3091.8782 -3026.2457 0 428000 -3026.2476 -3026.2476 -59.446962 -141.25197 -75.807532 38.718616 -3026.2476 0 428100 -3026.2476 -3026.2476 -2.7737064 -5.1789963 3.8807787 -7.0229016 -3026.2476 0 428200 -3026.2476 -3026.2476 0.74687881 -28.64773 7.2366815 23.651685 -3026.2476 0 428300 -3026.2476 -3026.2476 2.3846672 1.4863233 0.91085634 4.7568219 -3026.2476 0 428400 -3026.2476 -3026.2476 0.026949732 -0.044018394 0.046180289 0.078687301 -3026.2476 0 428500 -3026.2476 -3026.2476 0.00076572493 -0.0011182343 0.0032318935 0.00018351558 -3026.2476 0 428600 -3026.2476 -3026.2476 4.63581e-05 0.00072440666 -0.0005745864 -1.0745954e-05 -3026.2476 0 428648 -3026.2476 -3026.2476 5.4291015e-07 -1.7886249e-06 1.0829955e-06 2.3343598e-06 -3026.2476 0 Loop time of 1.33012 on 1 procs for 786 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 = -3026.20259222 -3026.24763519 -3026.24763519 Force two-norm initial, final = 14.4915 2.97789e-09 Force max component initial, final = 13.7613 2.21414e-09 Final line search alpha, max atom move = 1 2.21414e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96781 | 0.96781 | 0.96781 | 0.0 | 72.76 Neigh | 0.19517 | 0.19517 | 0.19517 | 0.0 | 14.67 Comm | 0.053057 | 0.053057 | 0.053057 | 0.0 | 3.99 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.06 Other | | 0.1131 | | | 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 188 Dangerous builds = 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 : 428648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428648 -3024.6142 -3024.6142 8491.7154 317.33717 484.51682 24673.292 -3024.6142 0 428700 -3024.7336 -3024.7336 136.00851 -150.29731 806.38866 -248.06582 -3024.7336 0 428800 -3024.739 -3024.739 -76.362079 -185.841 -72.70536 29.460121 -3024.739 0 428900 -3024.739 -3024.739 18.205841 -19.545377 52.523192 21.639707 -3024.739 0 429000 -3024.739 -3024.739 -6.0267606 -8.0681729 -2.1439933 -7.8681156 -3024.739 0 429100 -3024.739 -3024.739 -0.2369445 -1.8082809 2.3118993 -1.2144518 -3024.739 0 429200 -3024.739 -3024.739 -1.2714105 -2.0122522 -6.7425266 4.9405471 -3024.739 0 429215 -3024.739 -3024.739 0.5376042 0.57808464 0.4660213 0.56870665 -3024.739 0 Loop time of 1.16301 on 1 procs for 567 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 = -3024.61422231 -3024.73901327 -3024.73901327 Force two-norm initial, final = 24.5431 0.00106786 Force max component initial, final = 23.4087 0.000548709 Final line search alpha, max atom move = 1 0.000548709 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73955 | 0.73955 | 0.73955 | 0.0 | 63.59 Neigh | 0.28144 | 0.28144 | 0.28144 | 0.0 | 24.20 Comm | 0.049036 | 0.049036 | 0.049036 | 0.0 | 4.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.0922 | | | 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: 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 = 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 : 429215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429215 -3022.7343 -3022.7343 10368.376 -923.3041 1145.6355 30882.796 -3022.7343 0 429300 -3022.9194 -3022.9194 250.74599 242.17202 428.55418 81.511764 -3022.9194 0 429400 -3022.9209 -3022.9209 -62.635818 6.9827207 -155.12666 -39.763512 -3022.9209 0 429500 -3022.9209 -3022.9209 4.9532541 8.7245116 2.7595061 3.3757446 -3022.9209 0 429600 -3022.9209 -3022.9209 -0.73533225 -2.1644121 2.8744105 -2.9159952 -3022.9209 0 429700 -3022.9209 -3022.9209 0.27531244 0.52497735 0.46761602 -0.16665605 -3022.9209 0 429800 -3022.9209 -3022.9209 0.05027947 0.14391148 -0.050066488 0.056993414 -3022.9209 0 429900 -3022.9209 -3022.9209 -0.025427118 0.060774416 -0.053704327 -0.083351444 -3022.9209 0 430000 -3022.9209 -3022.9209 -0.0023719196 -0.0012174564 -0.0026797756 -0.0032185268 -3022.9209 0 430100 -3022.9209 -3022.9209 7.9554862e-05 4.589841e-05 2.5293959e-05 0.00016747222 -3022.9209 0 430200 -3022.9209 -3022.9209 1.6616082e-07 1.4481626e-06 9.0161942e-07 -1.8512995e-06 -3022.9209 0 430300 -3022.9209 -3022.9209 7.6996807e-09 4.1427825e-09 3.4103327e-08 -1.5147067e-08 -3022.9209 0 430316 -3022.9209 -3022.9209 3.5508747e-08 3.2719122e-08 5.4241221e-08 1.9565899e-08 -3022.9209 0 Loop time of 2.40242 on 1 procs for 1101 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 = -3022.7342502 -3022.92088237 -3022.92088237 Force two-norm initial, final = 30.729 7.90989e-11 Force max component initial, final = 29.3104 5.14991e-11 Final line search alpha, max atom move = 1 5.14991e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 75.68 Neigh | 0.30657 | 0.30657 | 0.30657 | 0.0 | 12.76 Comm | 0.079378 | 0.079378 | 0.079378 | 0.0 | 3.30 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.05 Other | | 0.1968 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 430316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430316 -3020.8183 -3020.8183 11195.223 -1341.9743 1517.5113 33410.132 -3020.8183 0 430400 -3021.0239 -3021.0239 -594.95879 -424.06995 -136.49922 -1224.3072 -3021.0239 0 430500 -3021.0284 -3021.0284 11.75054 19.363061 -52.170764 68.059324 -3021.0284 0 430600 -3021.0284 -3021.0284 2.4986897 3.6821967 3.8948404 -0.080968093 -3021.0284 0 430700 -3021.0284 -3021.0284 2.7903365 5.2732021 0.77305455 2.3247528 -3021.0284 0 430800 -3021.0284 -3021.0284 0.09412613 0.59546755 0.036130402 -0.34921956 -3021.0284 0 430877 -3021.0284 -3021.0284 -0.019098864 -0.076973789 0.067015942 -0.047338744 -3021.0284 0 Loop time of 1.77847 on 1 procs for 561 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 = -3020.81834362 -3021.02843604 -3021.02843604 Force two-norm initial, final = 33.223 0.000111397 Force max component initial, final = 31.7229 7.31306e-05 Final line search alpha, max atom move = 1 7.31306e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 63.09 Neigh | 0.48173 | 0.48173 | 0.48173 | 0.0 | 27.09 Comm | 0.070785 | 0.070785 | 0.070785 | 0.0 | 3.98 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.03 Other | | 0.1032 | | | 5.80 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 211 Dangerous builds = 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 : 430877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430877 -3019.0235 -3019.0235 10695.047 -1974.1581 1573.2592 32486.039 -3019.0235 0 430900 -3019.1999 -3019.1999 314.62212 815.5376 1011.3683 -883.03948 -3019.1999 0 431000 -3019.2196 -3019.2196 -596.50174 -688.866 -453.3897 -647.24951 -3019.2196 0 431100 -3019.2201 -3019.2201 -177.05289 -151.8172 -255.03604 -124.30544 -3019.2201 0 431200 -3019.2201 -3019.2201 14.716603 24.234968 6.6326954 13.282146 -3019.2201 0 431300 -3019.2201 -3019.2201 -6.1647242 -9.6443863 -6.5648395 -2.2849469 -3019.2201 0 431400 -3019.2201 -3019.2201 0.35788104 -0.0034705743 1.6886239 -0.61151021 -3019.2201 0 431500 -3019.2201 -3019.2201 -0.011454803 -0.18510362 -0.12776731 0.27850652 -3019.2201 0 431561 -3019.2201 -3019.2201 -0.090438918 -0.16234573 -0.049242783 -0.059728238 -3019.2201 0 Loop time of 1.3497 on 1 procs for 684 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 = -3019.02352941 -3019.22013256 -3019.22013256 Force two-norm initial, final = 32.3271 0.000177097 Force max component initial, final = 30.8603 0.000154311 Final line search alpha, max atom move = 1 0.000154311 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88963 | 0.88963 | 0.88963 | 0.0 | 65.91 Neigh | 0.29619 | 0.29619 | 0.29619 | 0.0 | 21.94 Comm | 0.054801 | 0.054801 | 0.054801 | 0.0 | 4.06 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.05 Other | | 0.1082 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 431561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431561 -3017.4261 -3017.4261 9793.0484 -2165.2075 1439.4925 30104.86 -3017.4261 0 431600 -3017.583 -3017.583 1161.4547 595.67437 1187.585 1701.1048 -3017.583 0 431700 -3017.5909 -3017.5909 153.54779 252.62896 -77.793383 285.80778 -3017.5909 0 431800 -3017.5914 -3017.5914 18.369847 36.2359 10.169302 8.7043379 -3017.5914 0 431900 -3017.5914 -3017.5914 -2.4309097 -1.5450185 -1.8083224 -3.9393882 -3017.5914 0 432000 -3017.5914 -3017.5914 -0.35142319 -0.19494061 -0.39522893 -0.46410004 -3017.5914 0 432100 -3017.5914 -3017.5914 -0.70127852 0.35653434 -1.6993726 -0.76099729 -3017.5914 0 432200 -3017.5914 -3017.5914 -0.84921788 -0.95394709 -0.1864104 -1.4072962 -3017.5914 0 432300 -3017.5914 -3017.5914 0.21000311 0.40895997 0.74146333 -0.52041397 -3017.5914 0 432400 -3017.5914 -3017.5914 -0.0051045776 -0.04831889 0.0021885518 0.030816606 -3017.5914 0 432500 -3017.5914 -3017.5914 -0.00017363869 0.0017626302 -0.0025971125 0.00031356617 -3017.5914 0 432547 -3017.5914 -3017.5914 2.3811851e-05 3.3119272e-05 3.411488e-05 4.2014009e-06 -3017.5914 0 Loop time of 2.18671 on 1 procs for 986 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 = -3017.42614223 -3017.59139778 -3017.59139778 Force two-norm initial, final = 29.9346 4.82098e-08 Force max component initial, final = 28.612 3.24362e-08 Final line search alpha, max atom move = 1 3.24362e-08 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 70.83 Neigh | 0.34519 | 0.34519 | 0.34519 | 0.0 | 15.79 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 4.58 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.05 Other | | 0.1913 | | | 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: 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 = 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 : 432547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432547 -3016.0594 -3016.0594 8402.2162 -2147.4458 1397.9868 25956.108 -3016.0594 0 432600 -3016.182 -3016.182 -157.58272 -1505.719 440.59926 592.37162 -3016.182 0 432700 -3016.1856 -3016.1856 70.212356 39.737676 19.278619 151.62077 -3016.1856 0 432800 -3016.1856 -3016.1856 7.6477848 7.1452387 10.719681 5.0784342 -3016.1856 0 432900 -3016.1856 -3016.1856 2.234584 2.5335336 2.0866682 2.0835504 -3016.1856 0 433000 -3016.1856 -3016.1856 1.4153346 1.528356 1.4744851 1.2431628 -3016.1856 0 433100 -3016.1856 -3016.1856 -0.11086348 -0.2542532 0.26632111 -0.34465836 -3016.1856 0 433200 -3016.1856 -3016.1856 -0.36624275 -0.10195756 -0.52948667 -0.467284 -3016.1856 0 Loop time of 1.74124 on 1 procs for 653 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 = -3016.0594052 -3016.18559421 -3016.18559421 Force two-norm initial, final = 25.8494 0.000716621 Force max component initial, final = 24.6801 0.000503639 Final line search alpha, max atom move = 1 0.000503639 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1791 | 1.1791 | 1.1791 | 0.0 | 67.72 Neigh | 0.30612 | 0.30612 | 0.30612 | 0.0 | 17.58 Comm | 0.050349 | 0.050349 | 0.050349 | 0.0 | 2.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.04 Other | | 0.2048 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 192 Dangerous builds = 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 : 433200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433200 -3014.9304 -3014.9304 6992.9139 -2005.2457 1225.8063 21758.181 -3014.9304 0 433300 -3015.0182 -3015.0182 57.631311 146.73088 60.637267 -34.474216 -3015.0182 0 433400 -3015.0189 -3015.0189 30.430452 28.713443 60.618833 1.9590811 -3015.0189 0 433500 -3015.019 -3015.019 17.712272 -34.200432 77.2876 10.049648 -3015.019 0 433600 -3015.019 -3015.019 -3.5853112 -7.4625915 0.11643596 -3.4097782 -3015.019 0 433700 -3015.019 -3015.019 -0.11687801 -0.53901156 -1.218195 1.4065726 -3015.019 0 433774 -3015.019 -3015.019 -0.44255599 -0.56940817 0.038513592 -0.79677338 -3015.019 0 Loop time of 1.4467 on 1 procs for 574 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 = -3014.93037017 -3015.018964 -3015.018964 Force two-norm initial, final = 21.6754 0.00103959 Force max component initial, final = 20.697 0.000757909 Final line search alpha, max atom move = 1 0.000757909 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94128 | 0.94128 | 0.94128 | 0.0 | 65.06 Neigh | 0.35325 | 0.35325 | 0.35325 | 0.0 | 24.42 Comm | 0.046815 | 0.046815 | 0.046815 | 0.0 | 3.24 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.05 Other | | 0.1046 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 433774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433774 -3014.0346 -3014.0346 5542.51 -1607.5808 892.15555 17342.955 -3014.0346 0 433800 -3014.0864 -3014.0864 308.1564 2749.1231 -992.04788 -832.60603 -3014.0864 0 433900 -3014.0913 -3014.0913 26.898339 -13.209207 39.58731 54.316914 -3014.0913 0 434000 -3014.0914 -3014.0914 -1.3414738 -13.194303 -24.569051 33.738933 -3014.0914 0 434100 -3014.0914 -3014.0914 3.0937781 0.52905525 3.421738 5.330541 -3014.0914 0 434200 -3014.0914 -3014.0914 -1.840732 -1.4046511 -3.9579906 -0.15955429 -3014.0914 0 434300 -3014.0914 -3014.0914 1.2532893 1.8133219 0.63929521 1.3072508 -3014.0914 0 434400 -3014.0914 -3014.0914 -0.024921927 -0.009482893 0.13375205 -0.19903494 -3014.0914 0 434500 -3014.0914 -3014.0914 -0.0051033798 -0.095921714 0.15693631 -0.076324738 -3014.0914 0 434600 -3014.0914 -3014.0914 -0.00024086274 -0.00052746671 -0.0011269035 0.00093178196 -3014.0914 0 434700 -3014.0914 -3014.0914 -2.0663082e-06 -5.5494281e-06 2.4277374e-07 -8.922703e-07 -3014.0914 0 434787 -3014.0914 -3014.0914 -3.3854272e-08 -3.5030332e-08 -3.7126574e-08 -2.9405912e-08 -3014.0914 0 Loop time of 1.96943 on 1 procs for 1013 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 = -3014.03455492 -3014.09139569 -3014.09139569 Force two-norm initial, final = 17.2672 8.70799e-11 Force max component initial, final = 16.5028 3.5337e-11 Final line search alpha, max atom move = 1 3.5337e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 74.36 Neigh | 0.26478 | 0.26478 | 0.26478 | 0.0 | 13.44 Comm | 0.077635 | 0.077635 | 0.077635 | 0.0 | 3.94 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.05 Other | | 0.1612 | | | 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: 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 = 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 : 434787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434787 -3013.3681 -3013.3681 4011.218 -1445.1066 608.07652 12870.684 -3013.3681 0 434800 -3013.3937 -3013.3937 860.72793 1501.886 92.506437 987.79137 -3013.3937 0 434900 -3013.3998 -3013.3998 2.645316 12.368006 -40.196118 35.76406 -3013.3998 0 435000 -3013.3999 -3013.3999 -3.2792509 -19.828244 -2.0108648 12.001356 -3013.3999 0 435100 -3013.3999 -3013.3999 -4.8549402 -7.5141856 -5.7986656 -1.2519695 -3013.3999 0 435200 -3013.3999 -3013.3999 0.93503344 -0.52739421 7.0716156 -3.7391211 -3013.3999 0 435300 -3013.3999 -3013.3999 1.7277505 2.312277 1.4879524 1.3830222 -3013.3999 0 435400 -3013.3999 -3013.3999 -0.025914505 -0.033819586 -0.025321379 -0.018602551 -3013.3999 0 435500 -3013.3999 -3013.3999 -2.5941095e-05 3.5581715e-06 3.0418682e-06 -8.4423323e-05 -3013.3999 0 435600 -3013.3999 -3013.3999 2.8830395e-06 1.121458e-06 3.2364152e-06 4.2912452e-06 -3013.3999 0 435700 -3013.3999 -3013.3999 -2.9776583e-08 -3.3659898e-07 -8.3807989e-08 3.3107722e-07 -3013.3999 0 435702 -3013.3999 -3013.3999 8.4014067e-08 8.7193817e-08 1.5478413e-07 1.0064255e-08 -3013.3999 0 Loop time of 1.63142 on 1 procs for 915 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 = -3013.36811387 -3013.39990132 -3013.39990132 Force two-norm initial, final = 12.8342 1.99062e-10 Force max component initial, final = 12.2506 1.47355e-10 Final line search alpha, max atom move = 1 1.47355e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 73.05 Neigh | 0.22681 | 0.22681 | 0.22681 | 0.0 | 13.90 Comm | 0.062574 | 0.062574 | 0.062574 | 0.0 | 3.84 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.06 Other | | 0.1491 | | | 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: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 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 : 435702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435702 -3012.9253 -3012.9253 2676.3483 -960.17394 432.20398 8557.0148 -3012.9253 0 435800 -3012.9395 -3012.9395 -66.572955 -66.511241 -72.297344 -60.910279 -3012.9395 0 435900 -3012.9395 -3012.9395 -39.183181 -30.899105 4.7611953 -91.411632 -3012.9395 0 436000 -3012.9395 -3012.9395 7.7576956 3.8884239 25.521529 -6.1368662 -3012.9395 0 436100 -3012.9395 -3012.9395 -0.059204446 0.8663309 -0.28637246 -0.75757178 -3012.9395 0 436200 -3012.9395 -3012.9395 -0.21977481 0.1499195 -0.013978214 -0.79526573 -3012.9395 0 436300 -3012.9395 -3012.9395 0.060835732 0.082060171 0.10489381 -0.0044467874 -3012.9395 0 436400 -3012.9395 -3012.9395 -0.0027480982 0.041947988 0.02470542 -0.074897703 -3012.9395 0 436500 -3012.9395 -3012.9395 -3.8049858e-05 0.00020390758 3.5481779e-05 -0.00035353893 -3012.9395 0 436583 -3012.9395 -3012.9395 6.2019048e-06 3.1908238e-05 -1.4866881e-05 1.5643577e-06 -3012.9395 0 Loop time of 1.58166 on 1 procs for 881 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 = -3012.92529382 -3012.93951576 -3012.93951576 Force two-norm initial, final = 8.53113 4.13329e-08 Force max component initial, final = 8.1465 3.03822e-08 Final line search alpha, max atom move = 1 3.03822e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 76.13 Neigh | 0.18206 | 0.18206 | 0.18206 | 0.0 | 11.51 Comm | 0.056756 | 0.056756 | 0.056756 | 0.0 | 3.59 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.06 Other | | 0.1375 | | | 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: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436583 -3012.7022 -3012.7022 1489.017 -274.68107 273.47928 4468.2527 -3012.7022 0 436600 -3012.7054 -3012.7054 74.239079 280.67902 -743.7172 685.75541 -3012.7054 0 436700 -3012.7059 -3012.7059 -1.9020276 17.195525 -20.919267 -1.9823408 -3012.7059 0 436800 -3012.706 -3012.706 10.205235 14.37597 -14.323297 30.563034 -3012.706 0 436900 -3012.706 -3012.706 0.84836299 0.71932196 1.1218693 0.70389775 -3012.706 0 437000 -3012.706 -3012.706 1.6704887 2.3435664 2.144403 0.52349651 -3012.706 0 437100 -3012.706 -3012.706 0.12003923 -0.072413286 0.49360803 -0.061077039 -3012.706 0 437200 -3012.706 -3012.706 -0.037082664 0.19476897 0.24476822 -0.55078518 -3012.706 0 437283 -3012.706 -3012.706 -0.0058440568 -0.27940123 0.15719694 0.10467212 -3012.706 0 Loop time of 1.23118 on 1 procs for 700 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.70217076 -3012.70596165 -3012.70596165 Force two-norm initial, final = 4.4297 0.00045781 Force max component initial, final = 4.2545 0.000266057 Final line search alpha, max atom move = 1 0.000266057 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88411 | 0.88411 | 0.88411 | 0.0 | 71.81 Neigh | 0.18885 | 0.18885 | 0.18885 | 0.0 | 15.34 Comm | 0.048432 | 0.048432 | 0.048432 | 0.0 | 3.93 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.06 Other | | 0.1089 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 437283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437283 -3012.6964 -3012.6964 -17.58396 -114.64935 -13.762312 75.659778 -3012.6964 0 437300 -3012.6964 -3012.6964 -15.299754 -13.606338 -9.6832169 -22.609706 -3012.6964 0 437400 -3012.6964 -3012.6964 0.087855222 0.02383744 0.070223938 0.16950429 -3012.6964 0 437500 -3012.6964 -3012.6964 0.14519644 0.11201505 0.16185529 0.16171899 -3012.6964 0 437600 -3012.6964 -3012.6964 -3.9822004e-05 1.6810421e-05 -0.00018095238 4.4675953e-05 -3012.6964 0 437700 -3012.6964 -3012.6964 5.881327e-05 4.9522891e-05 6.9591293e-05 5.7325626e-05 -3012.6964 0 437708 -3012.6964 -3012.6964 -2.1626966e-06 -5.4440792e-06 1.0882832e-05 -1.1926842e-05 -3012.6964 0 Loop time of 0.621038 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.69636643 -3012.69637153 -3012.69637153 Force two-norm initial, final = 0.140453 1.67421e-08 Force max component initial, final = 0.109173 1.13572e-08 Final line search alpha, max atom move = 1 1.13572e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52329 | 0.52329 | 0.52329 | 0.0 | 84.26 Neigh | 0.0086088 | 0.0086088 | 0.0086088 | 0.0 | 1.39 Comm | 0.022795 | 0.022795 | 0.022795 | 0.0 | 3.67 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.07 Other | | 0.06576 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437708 -3012.9086 -3012.9086 -1105.4774 573.76046 -133.67787 -3756.5149 -3012.9086 0 437800 -3012.9115 -3012.9115 59.955839 9.1992211 103.45198 67.216313 -3012.9115 0 437900 -3012.9115 -3012.9115 -12.061442 9.2641063 -23.094032 -22.3544 -3012.9115 0 438000 -3012.9115 -3012.9115 4.6137458 -1.2259831 8.7970486 6.2701721 -3012.9115 0 438100 -3012.9115 -3012.9115 0.17611984 0.1101329 -0.17366192 0.59188853 -3012.9115 0 438200 -3012.9115 -3012.9115 0.13387886 0.29205223 -0.071962369 0.18154672 -3012.9115 0 438264 -3012.9115 -3012.9115 0.10394416 0.16171342 -0.10810834 0.2582274 -3012.9115 0 Loop time of 1.27101 on 1 procs for 556 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 = -3012.90855333 -3012.9114829 -3012.9114829 Force two-norm initial, final = 3.76383 0.000547846 Force max component initial, final = 3.57709 0.000245895 Final line search alpha, max atom move = 1 0.000245895 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93739 | 0.93739 | 0.93739 | 0.0 | 73.75 Neigh | 0.15025 | 0.15025 | 0.15025 | 0.0 | 11.82 Comm | 0.051123 | 0.051123 | 0.051123 | 0.0 | 4.02 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.05 Other | | 0.1315 | | | 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: 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 = 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 : 438264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438264 -3013.3394 -3013.3394 -2419.5715 857.84814 -385.73204 -7730.8305 -3013.3394 0 438300 -3013.3508 -3013.3508 -114.44928 -160.96176 -149.84652 -32.539568 -3013.3508 0 438400 -3013.3518 -3013.3518 -21.668914 -12.897097 -16.314696 -35.794951 -3013.3518 0 438500 -3013.3518 -3013.3518 -7.1440471 21.606337 -19.175462 -23.863016 -3013.3518 0 438600 -3013.3518 -3013.3518 -0.96504336 -1.2915294 -2.5556603 0.95205966 -3013.3518 0 438700 -3013.3518 -3013.3518 -0.041973141 0.72325972 -1.4123577 0.56317851 -3013.3518 0 438800 -3013.3518 -3013.3518 -0.17940632 -0.41915178 -0.55299798 0.43393079 -3013.3518 0 438900 -3013.3518 -3013.3518 0.33508807 0.015723655 0.46160819 0.52793236 -3013.3518 0 439000 -3013.3518 -3013.3518 -0.046977035 0.027718005 -0.046547228 -0.12210188 -3013.3518 0 439100 -3013.3518 -3013.3518 -0.012745307 0.01149297 -0.012323224 -0.037405667 -3013.3518 0 439200 -3013.3518 -3013.3518 -0.00014690494 -0.00040857054 0.00033590263 -0.00036804691 -3013.3518 0 439300 -3013.3518 -3013.3518 -7.648807e-06 -5.1785446e-06 -9.4857421e-06 -8.2821343e-06 -3013.3518 0 439394 -3013.3518 -3013.3518 -1.8706724e-07 -4.7006006e-08 -3.7231044e-07 -1.4188528e-07 -3013.3518 0 Loop time of 1.86492 on 1 procs for 1130 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 = -3013.33938588 -3013.35183805 -3013.35183805 Force two-norm initial, final = 7.7048 5.41821e-10 Force max component initial, final = 7.36112 3.54462e-10 Final line search alpha, max atom move = 1 3.54462e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4129 | 1.4129 | 1.4129 | 0.0 | 75.76 Neigh | 0.19623 | 0.19623 | 0.19623 | 0.0 | 10.52 Comm | 0.072876 | 0.072876 | 0.072876 | 0.0 | 3.91 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.06 Other | | 0.1815 | | | 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: 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 = 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 : 439394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439394 -3013.9934 -3013.9934 -3634.4505 1178.7883 -546.64423 -11535.496 -3013.9934 0 439400 -3014.0125 -3014.0125 -1766.1808 -1093.6119 -3555.3691 -649.56135 -3014.0125 0 439500 -3014.0216 -3014.0216 19.551842 -6.186278 -31.217446 96.059249 -3014.0216 0 439600 -3014.0217 -3014.0217 -13.139608 -11.457611 -8.6160268 -19.345186 -3014.0217 0 439700 -3014.0217 -3014.0217 -9.4691628 -8.951932 -9.4352567 -10.0203 -3014.0217 0 439800 -3014.0217 -3014.0217 -0.073818624 -0.26501184 0.18864425 -0.14508829 -3014.0217 0 439900 -3014.0217 -3014.0217 -0.12461594 0.0056638501 0.025828617 -0.4053403 -3014.0217 0 440000 -3014.0217 -3014.0217 -0.0097118449 -0.0037397817 -0.074097743 0.04870199 -3014.0217 0 440100 -3014.0217 -3014.0217 0.0023289608 0.0023230825 0.0023996105 0.0022641895 -3014.0217 0 440172 -3014.0217 -3014.0217 1.9022567e-07 -9.9090859e-07 -9.5106855e-07 2.5126542e-06 -3014.0217 0 Loop time of 1.39201 on 1 procs for 778 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 = -3013.99343731 -3014.02173685 -3014.02173685 Force two-norm initial, final = 11.4872 2.75348e-09 Force max component initial, final = 10.9823 2.39217e-09 Final line search alpha, max atom move = 1 2.39217e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99411 | 0.99411 | 0.99411 | 0.0 | 71.42 Neigh | 0.21566 | 0.21566 | 0.21566 | 0.0 | 15.49 Comm | 0.056657 | 0.056657 | 0.056657 | 0.0 | 4.07 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.1245 | | | 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: 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 = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440172 -3014.8764 -3014.8764 -4877.9541 1366.5379 -771.49581 -15228.904 -3014.8764 0 440200 -3014.9217 -3014.9217 -2921.3208 -1274.7272 -4742.7505 -2746.4847 -3014.9217 0 440300 -3014.9266 -3014.9266 299.42118 424.08729 298.42723 175.749 -3014.9266 0 440400 -3014.9267 -3014.9267 -16.515591 8.5087894 -4.7802872 -53.275276 -3014.9267 0 440500 -3014.9268 -3014.9268 -9.2836676 -6.2233707 -18.701353 -2.9262792 -3014.9268 0 440600 -3014.9268 -3014.9268 -1.2571088 -1.521104 -2.0975074 -0.15271495 -3014.9268 0 440700 -3014.9268 -3014.9268 1.4735668 -0.16571435 1.9268498 2.659565 -3014.9268 0 440800 -3014.9268 -3014.9268 -0.38469765 -1.1584803 1.1752552 -1.1708679 -3014.9268 0 440900 -3014.9268 -3014.9268 1.4358152 1.324971 1.3479666 1.634508 -3014.9268 0 440908 -3014.9268 -3014.9268 1.1709681 1.3345391 0.75902866 1.4193364 -3014.9268 0 Loop time of 2.03335 on 1 procs for 736 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 = -3014.87638027 -3014.92675885 -3014.92675885 Force two-norm initial, final = 15.1538 0.00230987 Force max component initial, final = 14.4957 0.001351 Final line search alpha, max atom move = 1 0.001351 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 71.82 Neigh | 0.34121 | 0.34121 | 0.34121 | 0.0 | 16.78 Comm | 0.060846 | 0.060846 | 0.060846 | 0.0 | 2.99 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.04 Other | | 0.1699 | | | 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: 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 = 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 : 440908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440908 -3015.9927 -3015.9927 -6086.0064 1624.1976 -1030.5324 -18851.684 -3015.9927 0 441000 -3016.0699 -3016.0699 -141.45606 182.25804 -1589.2202 982.59399 -3016.0699 0 441100 -3016.071 -3016.071 -132.51724 -192.10544 -10.576748 -194.86954 -3016.071 0 441200 -3016.0711 -3016.0711 -3.5264212 -1.5600045 -24.690635 15.671376 -3016.0711 0 441300 -3016.0711 -3016.0711 1.0266267 9.0825235 -9.7933501 3.7907068 -3016.0711 0 441400 -3016.0711 -3016.0711 0.079268086 -1.2659745 1.7629461 -0.25916736 -3016.0711 0 441500 -3016.0711 -3016.0711 -0.018850877 -0.015116838 -0.017451073 -0.023984719 -3016.0711 0 441600 -3016.0711 -3016.0711 -3.2877527e-05 -9.5518628e-05 -4.1589798e-05 3.8475846e-05 -3016.0711 0 441700 -3016.0711 -3016.0711 2.2121389e-07 9.484007e-07 -1.7481973e-06 1.4634383e-06 -3016.0711 0 441714 -3016.0711 -3016.0711 1.5102218e-07 -4.350758e-08 -1.0720106e-07 6.0377519e-07 -3016.0711 0 Loop time of 1.79397 on 1 procs for 806 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 = -3015.99272837 -3016.07106034 -3016.07106034 Force two-norm initial, final = 18.7544 5.95819e-10 Force max component initial, final = 17.9391 5.74549e-10 Final line search alpha, max atom move = 1 5.74549e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2117 | 1.2117 | 1.2117 | 0.0 | 67.54 Neigh | 0.3367 | 0.3367 | 0.3367 | 0.0 | 18.77 Comm | 0.08571 | 0.08571 | 0.08571 | 0.0 | 4.78 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.05 Other | | 0.1587 | | | 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: 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 = 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 : 441714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441714 -3017.3439 -3017.3439 -7186.0593 1674.8153 -1199.2979 -22033.695 -3017.3439 0 441800 -3017.4516 -3017.4516 -361.63856 -1126.1846 275.80888 -234.54 -3017.4516 0 441900 -3017.4544 -3017.4544 -28.323745 -39.552399 -41.616963 -3.8018725 -3017.4544 0 442000 -3017.4544 -3017.4544 8.3189458 23.508058 10.458543 -9.0097637 -3017.4544 0 442100 -3017.4544 -3017.4544 25.374533 26.013873 18.387265 31.722461 -3017.4544 0 442200 -3017.4544 -3017.4544 5.5492707 3.7266037 1.0027328 11.918476 -3017.4544 0 442300 -3017.4544 -3017.4544 0.019980667 -0.21710898 0.22771803 0.049332947 -3017.4544 0 442400 -3017.4544 -3017.4544 0.0019925946 -0.00021775722 -0.000405832 0.0066013731 -3017.4544 0 442500 -3017.4544 -3017.4544 2.5996363e-06 2.6196564e-06 2.4638234e-06 2.7154291e-06 -3017.4544 0 442553 -3017.4544 -3017.4544 2.6165447e-07 4.8890746e-08 2.5466021e-07 4.8141245e-07 -3017.4544 0 Loop time of 1.58819 on 1 procs for 839 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 = -3017.34394085 -3017.45442824 -3017.45442824 Force two-norm initial, final = 21.9169 5.22456e-10 Force max component initial, final = 20.9599 4.57956e-10 Final line search alpha, max atom move = 1 4.57956e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 67.17 Neigh | 0.32012 | 0.32012 | 0.32012 | 0.0 | 20.16 Comm | 0.064618 | 0.064618 | 0.064618 | 0.0 | 4.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.1356 | | | 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: 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 = 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 : 442553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442553 -3018.9188 -3018.9188 -8140.9787 1729.446 -1314.3869 -24837.995 -3018.9188 0 442600 -3019.0553 -3019.0553 -1754.3871 -3664.8616 2302.2867 -3900.5865 -3019.0553 0 442700 -3019.0617 -3019.0617 20.13962 1.8741789 39.561423 18.983259 -3019.0617 0 442800 -3019.0618 -3019.0618 10.446375 -4.2047658 18.315371 17.22852 -3019.0618 0 442900 -3019.0618 -3019.0618 -3.4950019 -5.6582456 2.9100095 -7.7367697 -3019.0618 0 443000 -3019.0618 -3019.0618 0.75909001 0.58691744 2.5160027 -0.82565007 -3019.0618 0 443100 -3019.0618 -3019.0618 1.0542451 1.197514 0.79426347 1.1709579 -3019.0618 0 443200 -3019.0618 -3019.0618 -0.0036019348 -0.014772294 -0.018018711 0.0219852 -3019.0618 0 443300 -3019.0618 -3019.0618 -0.0012930548 0.0020115274 -0.0048959623 -0.00099472937 -3019.0618 0 443313 -3019.0618 -3019.0618 1.6565675e-05 2.7845795e-06 2.9571594e-05 1.7340851e-05 -3019.0618 0 Loop time of 1.45637 on 1 procs for 760 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 = -3018.91879949 -3019.0617846 -3019.0617846 Force two-norm initial, final = 24.7041 9.32435e-08 Force max component initial, final = 23.6179 2.81079e-08 Final line search alpha, max atom move = 1 2.81079e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96778 | 0.96778 | 0.96778 | 0.0 | 66.45 Neigh | 0.29146 | 0.29146 | 0.29146 | 0.0 | 20.01 Comm | 0.069149 | 0.069149 | 0.069149 | 0.0 | 4.75 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.05 Other | | 0.127 | | | 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: 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 = 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 : 443313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443313 -3020.6821 -3020.6821 -8842.5336 1634.7741 -1303.1038 -26859.271 -3020.6821 0 443400 -3020.8503 -3020.8503 -74.641913 -1318.5941 1065.0163 29.652071 -3020.8503 0 443500 -3020.8527 -3020.8527 19.785144 20.092616 45.383623 -6.1208073 -3020.8527 0 443600 -3020.8528 -3020.8528 -11.632003 -16.799484 -13.68132 -4.4152054 -3020.8528 0 443700 -3020.8528 -3020.8528 2.414261 -1.6286272 3.6332445 5.2381656 -3020.8528 0 443800 -3020.8528 -3020.8528 -3.2122925 -2.1749312 -7.6126689 0.15072279 -3020.8528 0 443900 -3020.8528 -3020.8528 -0.48853888 0.74931103 -0.55666035 -1.6582673 -3020.8528 0 444000 -3020.8528 -3020.8528 -0.22685976 -0.11632849 -0.37576843 -0.18848236 -3020.8528 0 444100 -3020.8528 -3020.8528 -0.086997455 -0.20199996 -0.014019785 -0.044972623 -3020.8528 0 444145 -3020.8528 -3020.8528 -0.020586959 -0.010932053 -0.033930587 -0.016898239 -3020.8528 0 Loop time of 2.37949 on 1 procs for 832 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 = -3020.68205675 -3020.85281441 -3020.85281441 Force two-norm initial, final = 26.7076 3.75838e-05 Force max component initial, final = 25.5285 3.22359e-05 Final line search alpha, max atom move = 1 3.22359e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7471 | 1.7471 | 1.7471 | 0.0 | 73.42 Neigh | 0.34225 | 0.34225 | 0.34225 | 0.0 | 14.38 Comm | 0.097312 | 0.097312 | 0.097312 | 0.0 | 4.09 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.04 Other | | 0.1917 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 268 Dangerous builds = 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 : 444145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444145 -3022.557 -3022.557 -9084.7319 1338.5401 -1172.8789 -27419.857 -3022.557 0 444200 -3022.7322 -3022.7322 -177.31937 1862.3138 45.848398 -2440.1203 -3022.7322 0 444300 -3022.7399 -3022.7399 437.88016 681.74219 143.59772 488.30058 -3022.7399 0 444400 -3022.74 -3022.74 -10.562529 -4.2099048 -12.932111 -14.54557 -3022.74 0 444500 -3022.7401 -3022.7401 -1.6877947 -1.3493166 -3.8212111 0.10714357 -3022.7401 0 444600 -3022.7401 -3022.7401 5.8968911 6.701745 15.80718 -4.8182512 -3022.7401 0 444700 -3022.7401 -3022.7401 1.0244541 -0.52772476 3.9122543 -0.31116732 -3022.7401 0 444800 -3022.7401 -3022.7401 0.097185548 0.19536057 0.15796625 -0.061770166 -3022.7401 0 444900 -3022.7401 -3022.7401 -0.010635665 -0.0072743504 -0.014415624 -0.010217022 -3022.7401 0 445000 -3022.7401 -3022.7401 0.00072180667 0.00067866242 0.00092485664 0.00056190094 -3022.7401 0 445100 -3022.7401 -3022.7401 -3.2716796e-05 -6.5044318e-05 -4.1240908e-05 8.1348401e-06 -3022.7401 0 445186 -3022.7401 -3022.7401 8.5883432e-07 7.301005e-07 9.6038807e-07 8.8601438e-07 -3022.7401 0 Loop time of 2.50161 on 1 procs for 1041 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 = -3022.55699962 -3022.74005341 -3022.74005341 Force two-norm initial, final = 27.2719 1.46054e-09 Force max component initial, final = 26.0488 9.11985e-10 Final line search alpha, max atom move = 1 9.11985e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8 | 1.8 | 1.8 | 0.0 | 71.95 Neigh | 0.39763 | 0.39763 | 0.39763 | 0.0 | 15.90 Comm | 0.099628 | 0.099628 | 0.099628 | 0.0 | 3.98 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.05 Other | | 0.2029 | | | 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: 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 = 258 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 : 445186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445186 -3024.4026 -3024.4026 -8729.6553 726.50605 -807.83494 -26107.637 -3024.4026 0 445200 -3024.5373 -3024.5373 756.38756 4462.4935 695.64279 -2888.9736 -3024.5373 0 445300 -3024.5701 -3024.5701 -119.22969 -164.44372 -274.33801 81.092664 -3024.5701 0 445400 -3024.5705 -3024.5705 -68.700833 -126.72802 1.8208431 -81.195321 -3024.5705 0 445500 -3024.5706 -3024.5706 -2.9878232 1.3270544 -8.6536848 -1.6368391 -3024.5706 0 445600 -3024.5706 -3024.5706 -1.9126505 -1.0599484 1.3646557 -6.0426586 -3024.5706 0 445654 -3024.5706 -3024.5706 -0.39912586 0.59180025 -2.141357 0.35217916 -3024.5706 0 Loop time of 1.24543 on 1 procs for 468 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 = -3024.40256807 -3024.57055865 -3024.57055865 Force two-norm initial, final = 25.9545 0.00229858 Force max component initial, final = 24.7903 0.00203251 Final line search alpha, max atom move = 1 0.00203251 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74491 | 0.74491 | 0.74491 | 0.0 | 59.81 Neigh | 0.31369 | 0.31369 | 0.31369 | 0.0 | 25.19 Comm | 0.057739 | 0.057739 | 0.057739 | 0.0 | 4.64 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.04 Other | | 0.1285 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 Dangerous builds = 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 : 445654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445654 -3025.9965 -3025.9965 -7525.8807 -156.41943 -304.1471 -22117.076 -3025.9965 0 445700 -3026.1094 -3026.1094 271.05751 -169.15992 395.64266 586.68979 -3026.1094 0 445800 -3026.1148 -3026.1148 39.214542 45.951191 -87.78101 159.47345 -3026.1148 0 445900 -3026.1151 -3026.1151 -15.369041 16.335687 -26.654594 -35.788217 -3026.1151 0 446000 -3026.1151 -3026.1151 1.5872187 -6.8617861 6.2305055 5.3929365 -3026.1151 0 446100 -3026.1151 -3026.1151 1.5383272 2.0093766 2.0613817 0.54422344 -3026.1151 0 446200 -3026.1151 -3026.1151 -0.19639504 -1.17982 0.26103124 0.32960365 -3026.1151 0 446300 -3026.1151 -3026.1151 7.0901935e-05 0.0026218827 0.0018285787 -0.0042377555 -3026.1151 0 446400 -3026.1151 -3026.1151 -2.4230659e-06 2.4357249e-05 -0.00010398959 7.2363145e-05 -3026.1151 0 446429 -3026.1151 -3026.1151 8.4726041e-07 1.510144e-06 1.0671961e-06 -3.5558788e-08 -3026.1151 0 Loop time of 2.12957 on 1 procs for 775 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 = -3025.99652357 -3026.11512299 -3026.11512299 Force two-norm initial, final = 21.969 2.58332e-09 Force max component initial, final = 20.9917 1.43263e-09 Final line search alpha, max atom move = 1 1.43263e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4129 | 1.4129 | 1.4129 | 0.0 | 66.35 Neigh | 0.41184 | 0.41184 | 0.41184 | 0.0 | 19.34 Comm | 0.096589 | 0.096589 | 0.096589 | 0.0 | 4.54 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.05 Other | | 0.207 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 251 Dangerous builds = 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 : 446429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446429 -3027.056 -3027.056 -4891.9897 -975.61344 479.02689 -14179.383 -3027.056 0 446500 -3027.1037 -3027.1037 -21.005146 166.24329 -163.9248 -65.333936 -3027.1037 0 446600 -3027.1044 -3027.1044 -128.61871 86.980203 -101.43522 -371.40112 -3027.1044 0 446700 -3027.1044 -3027.1044 0.94393192 4.3142026 1.7229575 -3.2053643 -3027.1044 0 446800 -3027.1044 -3027.1044 -0.021249342 0.085434992 -0.9624437 0.81326068 -3027.1044 0 446900 -3027.1044 -3027.1044 -0.23358269 -0.65530702 -0.38653382 0.34109278 -3027.1044 0 447000 -3027.1044 -3027.1044 -0.70547197 -0.36448621 -1.0022941 -0.74963557 -3027.1044 0 447100 -3027.1044 -3027.1044 0.22027645 -0.055152059 0.66533585 0.050645565 -3027.1044 0 447200 -3027.1044 -3027.1044 -0.023788233 -0.039419027 -0.023547217 -0.0083984535 -3027.1044 0 447300 -3027.1044 -3027.1044 -0.0050877125 -0.025412283 0.0010118742 0.0091372709 -3027.1044 0 447400 -3027.1044 -3027.1044 -0.11801671 -0.062325584 -0.19519192 -0.096532623 -3027.1044 0 447500 -3027.1044 -3027.1044 -0.0003602422 0.0031942083 0.0072119916 -0.011486926 -3027.1044 0 447600 -3027.1044 -3027.1044 3.0575697e-05 3.2186403e-05 4.3962791e-05 1.5577897e-05 -3027.1044 0 447700 -3027.1044 -3027.1044 -2.0822622e-08 1.0223146e-07 -1.7996396e-07 1.526463e-08 -3027.1044 0 447707 -3027.1044 -3027.1044 -1.3568999e-07 -8.1714338e-08 -2.1858991e-07 -1.0676572e-07 -3027.1044 0 Loop time of 2.64766 on 1 procs for 1278 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 = -3027.0559882 -3027.10440004 -3027.10440004 Force two-norm initial, final = 14.1383 2.70658e-10 Force max component initial, final = 13.4531 2.07346e-10 Final line search alpha, max atom move = 1 2.07346e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1031 | 2.1031 | 2.1031 | 0.0 | 79.43 Neigh | 0.18987 | 0.18987 | 0.18987 | 0.0 | 7.17 Comm | 0.097215 | 0.097215 | 0.097215 | 0.0 | 3.67 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.06 Other | | 0.2556 | | | 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: 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 = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447707 -3027.335 -3027.335 -1255.1535 -1973.8927 1583.35 -3374.9177 -3027.335 0 447800 -3027.3376 -3027.3376 7.1859347 53.213763 -27.781888 -3.8740708 -3027.3376 0 447900 -3027.3377 -3027.3377 -24.302922 -43.102341 7.9504346 -37.756861 -3027.3377 0 448000 -3027.3377 -3027.3377 -0.26239456 -0.16080602 -0.15822321 -0.46815446 -3027.3377 0 448100 -3027.3377 -3027.3377 0.56070914 0.013012826 0.85347622 0.81563838 -3027.3377 0 448200 -3027.3377 -3027.3377 -0.29706851 -0.34298471 -0.16083905 -0.38738178 -3027.3377 0 448300 -3027.3377 -3027.3377 0.026854238 0.02501229 0.024474629 0.031075797 -3027.3377 0 448400 -3027.3377 -3027.3377 -0.00041690835 0.003992499 -0.034156892 0.028913668 -3027.3377 0 448500 -3027.3377 -3027.3377 -1.3097538e-05 -1.484684e-05 -6.4433819e-06 -1.8002391e-05 -3027.3377 0 448600 -3027.3377 -3027.3377 -8.3172347e-09 -8.7307155e-08 2.0181652e-07 -1.3946107e-07 -3027.3377 0 448664 -3027.3377 -3027.3377 2.6418533e-07 3.0159442e-07 2.0250384e-08 4.7071117e-07 -3027.3377 0 Loop time of 1.88687 on 1 procs for 957 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 = -3027.33497117 -3027.33767981 -3027.33767981 Force two-norm initial, final = 4.12784 5.32808e-10 Force max component initial, final = 3.20133 4.46505e-10 Final line search alpha, max atom move = 1 4.46505e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 75.59 Neigh | 0.21623 | 0.21623 | 0.21623 | 0.0 | 11.46 Comm | 0.07814 | 0.07814 | 0.07814 | 0.0 | 4.14 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.06 Other | | 0.1648 | | | 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: 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 : 448664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448664 -3026.7891 -3026.7891 2641.7445 -3010.8135 2763.9269 8172.1201 -3026.7891 0 448700 -3026.8036 -3026.8036 113.97386 186.73011 -96.909195 252.10066 -3026.8036 0 448800 -3026.8044 -3026.8044 -47.473934 -122.55587 -33.667116 13.801188 -3026.8044 0 448900 -3026.8045 -3026.8045 -0.017563397 1.1822672 6.6506105 -7.8855679 -3026.8045 0 449000 -3026.8045 -3026.8045 3.3372253 -4.6154229 8.7609641 5.8661346 -3026.8045 0 449100 -3026.8045 -3026.8045 -0.40474526 -1.4823055 0.27677066 -0.0087009366 -3026.8045 0 449200 -3026.8045 -3026.8045 0.038930608 -0.0078042647 0.066152843 0.058443246 -3026.8045 0 449300 -3026.8045 -3026.8045 0.0041746462 0.0065253318 0.0010536412 0.0049449654 -3026.8045 0 449400 -3026.8045 -3026.8045 -0.040811779 -0.05524359 -0.063355117 -0.0038366289 -3026.8045 0 449500 -3026.8045 -3026.8045 2.8961308e-07 2.8840615e-07 4.2597102e-07 1.5446208e-07 -3026.8045 0 449600 -3026.8045 -3026.8045 5.4072744e-08 -3.6554422e-07 1.0789868e-06 -5.5122432e-07 -3026.8045 0 449624 -3026.8045 -3026.8045 4.3213092e-08 4.9187322e-08 4.366366e-08 3.6788294e-08 -3026.8045 0 Loop time of 2.29162 on 1 procs for 960 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 = -3026.78911413 -3026.80448746 -3026.80448746 Force two-norm initial, final = 9.01663 9.13114e-11 Force max component initial, final = 7.75137 4.6666e-11 Final line search alpha, max atom move = 1 4.6666e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8015 | 1.8015 | 1.8015 | 0.0 | 78.61 Neigh | 0.18281 | 0.18281 | 0.18281 | 0.0 | 7.98 Comm | 0.088656 | 0.088656 | 0.088656 | 0.0 | 3.87 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.05 Other | | 0.2173 | | | 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: 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 = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449624 -3025.6166 -3025.6166 6075.0901 -3203.6832 3422.5908 18006.363 -3025.6166 0 449700 -3025.6843 -3025.6843 -8.6978365 96.39449 -19.687609 -102.80039 -3025.6843 0 449800 -3025.6849 -3025.6849 31.548317 49.559625 27.54729 17.538034 -3025.6849 0 449900 -3025.685 -3025.685 2.5384057 -10.456206 7.6426399 10.428783 -3025.685 0 450000 -3025.685 -3025.685 5.029303 7.070697 -3.1192876 11.1365 -3025.685 0 450100 -3025.685 -3025.685 -0.96781884 -3.2317194 -2.2070404 2.5353033 -3025.685 0 450200 -3025.685 -3025.685 0.079427016 0.1207774 0.11968418 -0.0021805353 -3025.685 0 450300 -3025.685 -3025.685 0.18871979 0.071801754 0.32966561 0.16469202 -3025.685 0 450337 -3025.685 -3025.685 -0.042723797 0.15418695 -0.20460707 -0.077751269 -3025.685 0 Loop time of 1.35404 on 1 procs for 713 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 = -3025.61659609 -3025.68502486 -3025.68502486 Force two-norm initial, final = 18.4522 0.000283962 Force max component initial, final = 17.0812 0.000194126 Final line search alpha, max atom move = 1 0.000194126 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92444 | 0.92444 | 0.92444 | 0.0 | 68.27 Neigh | 0.2629 | 0.2629 | 0.2629 | 0.0 | 19.42 Comm | 0.054032 | 0.054032 | 0.054032 | 0.0 | 3.99 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.05 Other | | 0.1118 | | | 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: 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 = 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 : 450337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450337 -3024.1256 -3024.1256 8068.7589 -3559.2387 3738.599 24026.916 -3024.1256 0 450400 -3024.2372 -3024.2372 280.63809 516.82756 164.80255 160.28417 -3024.2372 0 450500 -3024.2416 -3024.2416 4.2098561 15.09446 -14.271821 11.806929 -3024.2416 0 450600 -3024.2417 -3024.2417 -4.2411019 -5.7836513 -6.2020931 -0.73756137 -3024.2417 0 450700 -3024.2417 -3024.2417 -9.6747192 -13.652883 8.2949548 -23.666229 -3024.2417 0 450800 -3024.2417 -3024.2417 0.23492573 0.45000914 0.83811017 -0.58334213 -3024.2417 0 450900 -3024.2417 -3024.2417 0.023285018 0.0011661261 0.0030780674 0.065610862 -3024.2417 0 451000 -3024.2417 -3024.2417 0.010623006 -0.00087839924 0.011419481 0.021327936 -3024.2417 0 451100 -3024.2417 -3024.2417 -9.0313539e-07 -8.3699023e-07 -1.1376326e-06 -7.3478331e-07 -3024.2417 0 451200 -3024.2417 -3024.2417 -5.9151358e-08 -6.04331e-08 -5.3509101e-08 -6.3511872e-08 -3024.2417 0 451209 -3024.2417 -3024.2417 6.7930992e-08 2.6940241e-07 3.0502966e-09 -6.8659732e-08 -3024.2417 0 Loop time of 1.86118 on 1 procs for 872 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 = -3024.12560856 -3024.24167253 -3024.24167253 Force two-norm initial, final = 24.3717 2.65358e-10 Force max component initial, final = 22.7983 2.55753e-10 Final line search alpha, max atom move = 1 2.55753e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 70.95 Neigh | 0.29814 | 0.29814 | 0.29814 | 0.0 | 16.02 Comm | 0.064689 | 0.064689 | 0.064689 | 0.0 | 3.48 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.05 Other | | 0.1766 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 224 Dangerous builds = 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 : 451209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451209 -3023.1556 -3023.1556 5834.1906 1271.8552 -605.0653 16835.782 -3023.1556 0 451300 -3023.212 -3023.212 166.35637 187.0489 183.77401 128.24621 -3023.212 0 451400 -3023.2133 -3023.2133 94.236158 54.944532 172.30125 55.462692 -3023.2133 0 451500 -3023.2133 -3023.2133 2.159536 12.652173 1.8673957 -8.0409609 -3023.2133 0 451600 -3023.2133 -3023.2133 -0.047715023 0.60858559 -1.585607 0.83387636 -3023.2133 0 451700 -3023.2133 -3023.2133 0.0039400558 0.38348372 -0.13788315 -0.23378041 -3023.2133 0 451800 -3023.2133 -3023.2133 0.16302066 0.24082853 0.048773396 0.19946007 -3023.2133 0 451900 -3023.2133 -3023.2133 0.044653975 -0.44514948 0.16524059 0.41387081 -3023.2133 0 452000 -3023.2133 -3023.2133 0.0094211081 0.012953033 0.0073276509 0.0079826399 -3023.2133 0 452005 -3023.2133 -3023.2133 -0.0013485555 0.029059559 -0.041571721 0.0084664955 -3023.2133 0 Loop time of 2.15972 on 1 procs for 796 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 = -3023.1555632 -3023.21331393 -3023.21331393 Force two-norm initial, final = 16.7783 4.96518e-05 Force max component initial, final = 15.9803 3.94708e-05 Final line search alpha, max atom move = 1 3.94708e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6043 | 1.6043 | 1.6043 | 0.0 | 74.28 Neigh | 0.2466 | 0.2466 | 0.2466 | 0.0 | 11.42 Comm | 0.096494 | 0.096494 | 0.096494 | 0.0 | 4.47 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.04 Other | | 0.2112 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 226 Dangerous builds = 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 : 452005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452005 -3021.4659 -3021.4659 9097.124 -3321.9099 3161.4302 27451.852 -3021.4659 0 452100 -3021.6102 -3021.6102 -56.732549 14.361753 -214.67092 30.111514 -3021.6102 0 452200 -3021.6126 -3021.6126 17.570645 19.291136 15.654337 17.766464 -3021.6126 0 452300 -3021.6126 -3021.6126 -45.018945 -141.36991 -104.14457 110.45765 -3021.6126 0 452400 -3021.6126 -3021.6126 -0.86302782 -1.4489622 -2.100127 0.96000571 -3021.6126 0 452500 -3021.6126 -3021.6126 -0.75520043 0.16558258 -0.42549553 -2.0056883 -3021.6126 0 452600 -3021.6126 -3021.6126 -0.82986524 -2.585555 0.8033435 -0.70738419 -3021.6126 0 452700 -3021.6126 -3021.6126 -0.19468929 -0.40152492 0.1414549 -0.32399783 -3021.6126 0 452704 -3021.6126 -3021.6126 0.11593755 -0.039769554 0.37040959 0.017172631 -3021.6126 0 Loop time of 1.78443 on 1 procs for 699 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 = -3021.46587897 -3021.6126426 -3021.6126426 Force two-norm initial, final = 27.6176 0.0004388 Force max component initial, final = 26.0636 0.000351793 Final line search alpha, max atom move = 1 0.000351793 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2217 | 1.2217 | 1.2217 | 0.0 | 68.46 Neigh | 0.33479 | 0.33479 | 0.33479 | 0.0 | 18.76 Comm | 0.099953 | 0.099953 | 0.099953 | 0.0 | 5.60 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.127 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 250 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 : 452704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452704 -3019.9909 -3019.9909 8847.3126 -2801.1283 2868.0651 26475.001 -3019.9909 0 452800 -3020.1216 -3020.1216 680.01194 664.43775 904.53606 471.062 -3020.1216 0 452900 -3020.1225 -3020.1225 -82.141696 -23.725313 -35.046903 -187.65287 -3020.1225 0 453000 -3020.1226 -3020.1226 -14.241861 14.957969 -24.457871 -33.225681 -3020.1226 0 453100 -3020.1226 -3020.1226 1.6514713 0.87673575 1.3405616 2.7371165 -3020.1226 0 453200 -3020.1226 -3020.1226 0.39805238 0.48544935 1.090806 -0.38209824 -3020.1226 0 453300 -3020.1226 -3020.1226 1.5350317 1.9710959 0.53483959 2.0991595 -3020.1226 0 453400 -3020.1226 -3020.1226 0.11515418 0.096029814 0.096432684 0.15300004 -3020.1226 0 453423 -3020.1226 -3020.1226 0.11471074 0.1332235 0.093764732 0.11714399 -3020.1226 0 Loop time of 1.5301 on 1 procs for 719 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 = -3019.99094953 -3020.1226153 -3020.1226153 Force two-norm initial, final = 26.5242 0.000242596 Force max component initial, final = 25.1461 0.000126598 Final line search alpha, max atom move = 1 0.000126598 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 66.54 Neigh | 0.31891 | 0.31891 | 0.31891 | 0.0 | 20.84 Comm | 0.060052 | 0.060052 | 0.060052 | 0.0 | 3.92 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.1319 | | | 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: 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 = 221 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 : 453423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453423 -3018.7144 -3018.7144 7612.6669 -2689.1884 2440.6808 23086.508 -3018.7144 0 453500 -3018.8136 -3018.8136 216.95194 1606.4211 -799.63694 -155.92835 -3018.8136 0 453600 -3018.8162 -3018.8162 -9.2171829 -96.028975 -88.06666 156.44409 -3018.8162 0 453700 -3018.8164 -3018.8164 12.53599 11.947 9.4090914 16.251877 -3018.8164 0 453800 -3018.8164 -3018.8164 12.578034 10.383682 11.950774 15.399646 -3018.8164 0 453900 -3018.8164 -3018.8164 0.91028252 0.94892049 0.93047288 0.8514542 -3018.8164 0 454000 -3018.8164 -3018.8164 -0.15975491 -0.18946495 -0.013581109 -0.27621868 -3018.8164 0 454100 -3018.8164 -3018.8164 0.023646039 0.024890181 -0.20141446 0.24746239 -3018.8164 0 454129 -3018.8164 -3018.8164 0.11288886 0.12192155 0.091133028 0.12561201 -3018.8164 0 Loop time of 1.49872 on 1 procs for 706 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 = -3018.71440213 -3018.81639033 -3018.81639033 Force two-norm initial, final = 23.1613 0.000234448 Force max component initial, final = 21.9364 0.000119351 Final line search alpha, max atom move = 1 0.000119351 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99203 | 0.99203 | 0.99203 | 0.0 | 66.19 Neigh | 0.31305 | 0.31305 | 0.31305 | 0.0 | 20.89 Comm | 0.061455 | 0.061455 | 0.061455 | 0.0 | 4.10 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.06 Other | | 0.1312 | | | 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: 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 = 253 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454129 -3017.6604 -3017.6604 6369.6752 -2176.0038 1975.5032 19309.526 -3017.6604 0 454200 -3017.7299 -3017.7299 75.48371 -459.75587 184.06199 502.14501 -3017.7299 0 454300 -3017.732 -3017.732 -61.477347 -35.556636 -101.47097 -47.404437 -3017.732 0 454400 -3017.732 -3017.732 2.4664764 -18.787355 30.795045 -4.6082609 -3017.732 0 454500 -3017.732 -3017.732 4.2265455 11.490864 -2.7331407 3.9219135 -3017.732 0 454600 -3017.732 -3017.732 -2.961337 -9.3987073 -5.8175273 6.3322236 -3017.732 0 454700 -3017.732 -3017.732 -0.051805898 -1.3707312 -0.85314821 2.0684617 -3017.732 0 454800 -3017.732 -3017.732 0.51788094 0.74782229 -0.29154632 1.0973668 -3017.732 0 454900 -3017.732 -3017.732 0.010773884 -0.001573894 0.029572285 0.0043232611 -3017.732 0 454954 -3017.732 -3017.732 0.001936849 0.0091354843 -0.0015286721 -0.0017962652 -3017.732 0 Loop time of 1.6882 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.66043284 -3017.73198971 -3017.73198971 Force two-norm initial, final = 19.3485 1.46733e-05 Force max component initial, final = 18.354 8.68644e-06 Final line search alpha, max atom move = 1 8.68644e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 68.05 Neigh | 0.31557 | 0.31557 | 0.31557 | 0.0 | 18.69 Comm | 0.068657 | 0.068657 | 0.068657 | 0.0 | 4.07 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.1539 | | | 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: 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 = 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 : 454954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454954 -3016.8392 -3016.8392 4924.484 -1832.9963 1513.453 15092.995 -3016.8392 0 455000 -3016.8812 -3016.8812 -40.555806 243.24802 -44.609273 -320.30617 -3016.8812 0 455100 -3016.8832 -3016.8832 29.008792 333.68015 -171.67349 -74.980283 -3016.8832 0 455200 -3016.8834 -3016.8834 21.612338 23.344119 27.502178 13.990718 -3016.8834 0 455300 -3016.8834 -3016.8834 -1.5183945 0.36277258 -4.4859269 -0.43202912 -3016.8834 0 455400 -3016.8834 -3016.8834 0.69077005 -0.27791972 -0.5040895 2.8543194 -3016.8834 0 455500 -3016.8834 -3016.8834 0.11293617 -0.080283073 0.07169717 0.3473944 -3016.8834 0 455531 -3016.8834 -3016.8834 -0.015929674 0.040877549 -0.0051468904 -0.083519679 -3016.8834 0 Loop time of 1.2567 on 1 procs for 577 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 = -3016.83922008 -3016.88340586 -3016.88340586 Force two-norm initial, final = 15.1312 0.000205521 Force max component initial, final = 14.3505 7.94101e-05 Final line search alpha, max atom move = 1 7.94101e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.822 | 0.822 | 0.822 | 0.0 | 65.41 Neigh | 0.27059 | 0.27059 | 0.27059 | 0.0 | 21.53 Comm | 0.04997 | 0.04997 | 0.04997 | 0.0 | 3.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.06 Other | | 0.1133 | | | 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: 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 = 221 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455531 -3016.252 -3016.252 3611.6427 -1418.9182 1134.1035 11119.743 -3016.252 0 455600 -3016.2749 -3016.2749 288.66188 1193.7263 -114.01178 -213.72887 -3016.2749 0 455700 -3016.2752 -3016.2752 3.585416 -6.1297842 -5.0614784 21.94751 -3016.2752 0 455800 -3016.2752 -3016.2752 -0.63921764 -1.6703612 0.98473374 -1.2320254 -3016.2752 0 455888 -3016.2752 -3016.2752 0.69642716 0.791836 -1.1821354 2.4795809 -3016.2752 0 Loop time of 0.860169 on 1 procs for 357 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 = -3016.25200644 -3016.27524447 -3016.27524447 Force two-norm initial, final = 11.1305 0.00315645 Force max component initial, final = 10.5752 0.00235815 Final line search alpha, max atom move = 1 0.00235815 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52207 | 0.52207 | 0.52207 | 0.0 | 60.69 Neigh | 0.23704 | 0.23704 | 0.23704 | 0.0 | 27.56 Comm | 0.035165 | 0.035165 | 0.035165 | 0.0 | 4.09 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.06 Other | | 0.06534 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 191 Dangerous builds = 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 : 455888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455888 -3015.9003 -3015.9003 2153.6497 -689.52296 637.17146 6513.3005 -3015.9003 0 455900 -3015.907 -3015.907 -168.51029 -491.37161 107.92342 -122.08267 -3015.907 0 456000 -3015.9086 -3015.9086 107.68574 -62.513179 358.78936 26.781033 -3015.9086 0 456100 -3015.9087 -3015.9087 -40.540942 14.689316 -47.009901 -89.302239 -3015.9087 0 456200 -3015.9087 -3015.9087 -1.1762204 -6.1892842 4.7914633 -2.1308402 -3015.9087 0 456300 -3015.9087 -3015.9087 -0.52938619 -1.3979736 -0.91059791 0.72041293 -3015.9087 0 456400 -3015.9087 -3015.9087 0.063144303 0.03336857 0.07090388 0.085160458 -3015.9087 0 456500 -3015.9087 -3015.9087 0.0033992396 -0.0014972866 0.0079442591 0.0037507463 -3015.9087 0 456600 -3015.9087 -3015.9087 0.00011975526 -0.00031830965 0.00083478399 -0.00015720856 -3015.9087 0 456700 -3015.9087 -3015.9087 1.7854833e-06 1.8455764e-06 1.7139267e-06 1.7969468e-06 -3015.9087 0 456784 -3015.9087 -3015.9087 2.0980253e-07 1.804247e-07 3.4839063e-07 1.0059225e-07 -3015.9087 0 Loop time of 1.66393 on 1 procs for 896 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 = -3015.90025477 -3015.9086782 -3015.9086782 Force two-norm initial, final = 6.51358 3.86854e-10 Force max component initial, final = 6.19548 3.31424e-10 Final line search alpha, max atom move = 1 3.31424e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2446 | 1.2446 | 1.2446 | 0.0 | 74.80 Neigh | 0.19502 | 0.19502 | 0.19502 | 0.0 | 11.72 Comm | 0.063661 | 0.063661 | 0.063661 | 0.0 | 3.83 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1594 | | | 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: 59736 ave 59736 max 59736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59736 Ave neighs/atom = 514.966 Neighbor list builds = 160 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456784 -3015.7799 -3015.7799 754.37446 -290.06117 275.28416 2277.9004 -3015.7799 0 456800 -3015.7808 -3015.7808 -47.051044 441.3466 -601.99448 19.494755 -3015.7808 0 456900 -3015.781 -3015.781 -12.616462 -5.8402936 -81.610518 49.601425 -3015.781 0 457000 -3015.781 -3015.781 -0.27947883 -0.36266743 0.029834557 -0.5056036 -3015.781 0 457100 -3015.781 -3015.781 -0.0059054679 0.025401822 -0.03082552 -0.012292705 -3015.781 0 457200 -3015.781 -3015.781 0.049241902 -0.0078281809 0.072741514 0.082812372 -3015.781 0 457300 -3015.781 -3015.781 0.0001947837 0.00036138606 0.00052994388 -0.00030697883 -3015.781 0 457400 -3015.781 -3015.781 6.3174772e-07 -0.00019824936 0.0002436759 -4.3531293e-05 -3015.781 0 457500 -3015.781 -3015.781 3.0048536e-06 -8.1052517e-07 -1.0886267e-06 1.0913713e-05 -3015.781 0 457600 -3015.781 -3015.781 -3.1671984e-08 3.5911693e-07 1.4165371e-06 -1.87067e-06 -3015.781 0 457678 -3015.781 -3015.781 -8.4224421e-08 -6.0135519e-08 -1.074369e-07 -8.5100845e-08 -3015.781 0 Loop time of 1.56652 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.77992286 -3015.78096348 -3015.78096348 Force two-norm initial, final = 2.2873 1.69774e-10 Force max component initial, final = 2.16699 1.02209e-10 Final line search alpha, max atom move = 1 1.02209e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 79.72 Neigh | 0.093483 | 0.093483 | 0.093483 | 0.0 | 5.97 Comm | 0.059175 | 0.059175 | 0.059175 | 0.0 | 3.78 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.07 Other | | 0.1637 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 457678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457678 -3015.891 -3015.891 -661.87844 207.80692 -204.73809 -1988.7042 -3015.891 0 457700 -3015.8917 -3015.8917 32.56658 -21.469751 71.935749 47.233742 -3015.8917 0 457800 -3015.8917 -3015.8917 0.66209253 3.4943534 -8.9920753 7.4839994 -3015.8917 0 457900 -3015.8918 -3015.8918 1.2982005 0.95443583 0.96918686 1.9709788 -3015.8918 0 457939 -3015.8918 -3015.8918 -0.87776111 0.11673062 -0.20180063 -2.5482133 -3015.8918 0 Loop time of 0.590067 on 1 procs for 261 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 = -3015.89099778 -3015.89175145 -3015.89175145 Force two-norm initial, final = 1.98166 0.00286491 Force max component initial, final = 1.89195 0.00242423 Final line search alpha, max atom move = 1 0.00242423 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36464 | 0.36464 | 0.36464 | 0.0 | 61.80 Neigh | 0.15149 | 0.15149 | 0.15149 | 0.0 | 25.67 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 4.25 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.05 Other | | 0.04851 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 124 Dangerous builds = 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 : 457939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457939 -3016.2344 -3016.2344 -1941.3331 805.23134 -653.01758 -5976.2129 -3016.2344 0 458000 -3016.2415 -3016.2415 224.00556 -242.47206 336.32126 578.16748 -3016.2415 0 458100 -3016.2418 -3016.2418 5.3434838 10.978274 -5.5161756 10.568353 -3016.2418 0 458200 -3016.2418 -3016.2418 -26.365073 -47.048647 -16.404858 -15.641714 -3016.2418 0 458300 -3016.2418 -3016.2418 0.26099674 -4.1159006 2.4304869 2.4684039 -3016.2418 0 458400 -3016.2418 -3016.2418 0.26021089 0.66568458 0.20123604 -0.086287955 -3016.2418 0 458500 -3016.2418 -3016.2418 0.41861042 0.61682506 -0.040326259 0.67933245 -3016.2418 0 458600 -3016.2418 -3016.2418 0.12840523 0.072411747 -0.11041563 0.42321958 -3016.2418 0 458700 -3016.2418 -3016.2418 0.039485734 0.00068001741 0.12310125 -0.0053240648 -3016.2418 0 458745 -3016.2418 -3016.2418 0.00030228734 -0.00034901498 0.0022419586 -0.00098608162 -3016.2418 0 Loop time of 1.48138 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.23444939 -3016.24178869 -3016.24178869 Force two-norm initial, final = 5.99594 4.08263e-06 Force max component initial, final = 5.68525 2.13261e-06 Final line search alpha, max atom move = 1 2.13261e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0807 | 1.0807 | 1.0807 | 0.0 | 72.95 Neigh | 0.20246 | 0.20246 | 0.20246 | 0.0 | 13.67 Comm | 0.058371 | 0.058371 | 0.058371 | 0.0 | 3.94 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.1387 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 173 Dangerous builds = 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 : 458745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458745 -3016.8111 -3016.8111 -3154.085 1251.1894 -948.2548 -9765.1895 -3016.8111 0 458800 -3016.8306 -3016.8306 -508.77924 208.40065 -974.0803 -760.65808 -3016.8306 0 458900 -3016.8317 -3016.8317 75.335312 36.719612 53.399714 135.88661 -3016.8317 0 459000 -3016.8318 -3016.8318 -0.01582259 26.734866 -21.629591 -5.1527422 -3016.8318 0 459100 -3016.8318 -3016.8318 -1.1150959 0.018477877 -1.9331887 -1.430577 -3016.8318 0 459200 -3016.8318 -3016.8318 0.11889384 -0.87776372 1.6068451 -0.37239985 -3016.8318 0 459206 -3016.8318 -3016.8318 0.22460729 1.8695765 -0.31000051 -0.88575408 -3016.8318 0 Loop time of 1.03298 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.81114549 -3016.83175489 -3016.83175489 Force two-norm initial, final = 9.78957 0.00216332 Force max component initial, final = 9.2888 0.00177802 Final line search alpha, max atom move = 1 0.00177802 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62528 | 0.62528 | 0.62528 | 0.0 | 60.53 Neigh | 0.28215 | 0.28215 | 0.28215 | 0.0 | 27.31 Comm | 0.043791 | 0.043791 | 0.043791 | 0.0 | 4.24 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.05 Other | | 0.08108 | | | 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: 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 = 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 : 459206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459206 -3017.6223 -3017.6223 -4398.7627 1605.2346 -1326.301 -13475.222 -3017.6223 0 459300 -3017.6617 -3017.6617 86.194169 240.86643 -14.737737 32.453816 -3017.6617 0 459400 -3017.6619 -3017.6619 26.235787 10.797696 10.016909 57.892757 -3017.6619 0 459500 -3017.6619 -3017.6619 -20.885342 33.974488 -67.368519 -29.261993 -3017.6619 0 459600 -3017.6619 -3017.6619 -0.36187756 -0.37930078 -0.58000832 -0.12632357 -3017.6619 0 459700 -3017.6619 -3017.6619 -0.017545605 -0.084761499 -0.0075579713 0.039682656 -3017.6619 0 459800 -3017.6619 -3017.6619 -0.0069822441 -0.010323626 0.025719411 -0.036342517 -3017.6619 0 459900 -3017.6619 -3017.6619 -0.010538401 0.10671908 0.0016322196 -0.1399665 -3017.6619 0 460000 -3017.6619 -3017.6619 -0.0036015109 0.0076411379 -0.010934304 -0.007511367 -3017.6619 0 460100 -3017.6619 -3017.6619 6.7563386e-05 -0.00017761141 0.00039647092 -1.6169351e-05 -3017.6619 0 460200 -3017.6619 -3017.6619 2.3121259e-08 -1.4590974e-07 -2.0450315e-07 4.1977667e-07 -3017.6619 0 460258 -3017.6619 -3017.6619 -3.4879732e-07 -3.8002386e-07 -2.5231176e-07 -4.1405633e-07 -3017.6619 0 Loop time of 1.87836 on 1 procs for 1052 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 = -3017.62231591 -3017.661938 -3017.661938 Force two-norm initial, final = 13.4992 7.76072e-10 Force max component initial, final = 12.8156 3.93791e-10 Final line search alpha, max atom move = 1 3.93791e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4375 | 1.4375 | 1.4375 | 0.0 | 76.53 Neigh | 0.18581 | 0.18581 | 0.18581 | 0.0 | 9.89 Comm | 0.071463 | 0.071463 | 0.071463 | 0.0 | 3.80 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.06 Other | | 0.1822 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 162 Dangerous builds = 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 : 460258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460258 -3018.6654 -3018.6654 -5598.0904 1863.0263 -1712.9809 -16944.317 -3018.6654 0 460300 -3018.7263 -3018.7263 54.46848 94.744284 230.19046 -161.5293 -3018.7263 0 460400 -3018.7292 -3018.7292 -56.231075 9.1327901 -32.678903 -145.14711 -3018.7292 0 460500 -3018.7293 -3018.7293 4.1601567 7.9570619 7.3686538 -2.8452455 -3018.7293 0 460600 -3018.7293 -3018.7293 -2.2155959 -2.1545523 -2.2922978 -2.1999374 -3018.7293 0 460700 -3018.7293 -3018.7293 0.3587083 0.65788629 0.10887027 0.30936834 -3018.7293 0 460800 -3018.7293 -3018.7293 -0.0011954604 -0.0089417689 0.020006973 -0.014651585 -3018.7293 0 460900 -3018.7293 -3018.7293 5.1795495e-05 9.7264242e-05 2.6090044e-05 3.2032197e-05 -3018.7293 0 461000 -3018.7293 -3018.7293 2.3931727e-06 4.9384956e-07 4.6625368e-06 2.0231317e-06 -3018.7293 0 461082 -3018.7293 -3018.7293 -1.1217242e-07 3.6454307e-08 -5.444252e-07 1.7145364e-07 -3018.7293 0 Loop time of 1.50017 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.6654189 -3018.72931383 -3018.72931383 Force two-norm initial, final = 16.9651 5.49804e-10 Force max component initial, final = 16.1111 5.17514e-10 Final line search alpha, max atom move = 1 5.17514e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 71.91 Neigh | 0.22512 | 0.22512 | 0.22512 | 0.0 | 15.01 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 4.00 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.1352 | | | 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: 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 = 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 : 461082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461082 -3019.9294 -3019.9294 -6497.7559 2298.2395 -1967.7186 -19823.789 -3019.9294 0 461100 -3020.0062 -3020.0062 183.69249 68.861366 476.54434 5.6717472 -3020.0062 0 461200 -3020.0194 -3020.0194 39.095544 525.45451 -374.3909 -33.776972 -3020.0194 0 461300 -3020.0196 -3020.0196 32.590649 89.41068 -7.9490124 16.310281 -3020.0196 0 461400 -3020.0196 -3020.0196 -3.3644319 -3.9963375 -0.58918072 -5.5077775 -3020.0196 0 461500 -3020.0197 -3020.0197 -2.1547669 -5.8308438 -5.5298423 4.8963854 -3020.0197 0 461600 -3020.0197 -3020.0197 1.2895382 0.91843469 1.5300196 1.4201603 -3020.0197 0 461700 -3020.0197 -3020.0197 0.30342114 0.65059716 0.63339591 -0.37372966 -3020.0197 0 461800 -3020.0197 -3020.0197 0.17475353 0.051066855 0.37471046 0.098483289 -3020.0197 0 461900 -3020.0197 -3020.0197 0.066271193 0.033481139 0.048083068 0.11724937 -3020.0197 0 462000 -3020.0197 -3020.0197 -0.039065204 -0.069115048 -0.067045665 0.018965101 -3020.0197 0 462100 -3020.0197 -3020.0197 0.0014098043 0.0036170805 -0.004010476 0.0046228084 -3020.0197 0 462200 -3020.0197 -3020.0197 -9.5095526e-08 -1.6246235e-06 -7.8172369e-08 1.4175093e-06 -3020.0197 0 462300 -3020.0197 -3020.0197 -6.3708962e-08 -1.1833024e-07 -3.4914661e-08 -3.7881984e-08 -3020.0197 0 Loop time of 2.16185 on 1 procs for 1218 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.92939951 -3020.019653 -3020.019653 Force two-norm initial, final = 19.8736 1.47983e-10 Force max component initial, final = 18.8433 1.12431e-10 Final line search alpha, max atom move = 1 1.12431e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5871 | 1.5871 | 1.5871 | 0.0 | 73.41 Neigh | 0.2871 | 0.2871 | 0.2871 | 0.0 | 13.28 Comm | 0.085547 | 0.085547 | 0.085547 | 0.0 | 3.96 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.06 Other | | 0.2006 | | | 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: 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 = 258 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462300 -3021.3825 -3021.3825 -7288.5385 2534.5034 -2233.0241 -22167.095 -3021.3825 0 462400 -3021.4968 -3021.4968 -684.86245 -123.96846 -735.69838 -1194.9205 -3021.4968 0 462500 -3021.4979 -3021.4979 -25.671007 -34.467592 -106.62674 64.081313 -3021.4979 0 462600 -3021.4979 -3021.4979 -8.4644351 1.2093672 -10.930595 -15.672077 -3021.4979 0 462700 -3021.4979 -3021.4979 -5.9034865 -3.4047675 -0.039100187 -14.266592 -3021.4979 0 462800 -3021.4979 -3021.4979 0.32993328 1.2776271 -0.10893289 -0.17889432 -3021.4979 0 462900 -3021.4979 -3021.4979 -0.092232247 -0.28475698 0.054562276 -0.046502033 -3021.4979 0 463000 -3021.4979 -3021.4979 0.013483187 0.29114725 -0.1491842 -0.10151348 -3021.4979 0 463026 -3021.4979 -3021.4979 -0.044229547 -0.1471693 0.0075914885 0.0068891708 -3021.4979 0 Loop time of 1.34236 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.38249234 -3021.49792968 -3021.49792968 Force two-norm initial, final = 22.2295 0.00015411 Force max component initial, final = 21.0634 0.000139775 Final line search alpha, max atom move = 1 0.000139775 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91862 | 0.91862 | 0.91862 | 0.0 | 68.43 Neigh | 0.25385 | 0.25385 | 0.25385 | 0.0 | 18.91 Comm | 0.054837 | 0.054837 | 0.054837 | 0.0 | 4.09 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.06 Other | | 0.1141 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 463026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463026 -3022.9624 -3022.9624 -7927.8696 2514.3373 -2684.7611 -23613.185 -3022.9624 0 463100 -3023.0916 -3023.0916 -997.12535 -2338.4018 -109.99475 -542.97949 -3023.0916 0 463200 -3023.094 -3023.094 -22.892528 33.943882 -77.011404 -25.610062 -3023.094 0 463300 -3023.094 -3023.094 19.101181 -69.553291 4.6071708 122.24966 -3023.094 0 463400 -3023.094 -3023.094 3.6876582 5.1708919 4.740128 1.1519546 -3023.094 0 463500 -3023.094 -3023.094 0.29460104 0.26406578 -2.6039073 3.2236447 -3023.094 0 463600 -3023.094 -3023.094 0.39161937 -0.41731739 -0.79867247 2.390848 -3023.094 0 463700 -3023.094 -3023.094 -0.0093984019 0.024257988 0.0035420858 -0.05599528 -3023.094 0 463800 -3023.094 -3023.094 -0.00077827719 -0.0027300142 -0.003307599 0.0037027815 -3023.094 0 463900 -3023.094 -3023.094 -0.0012603723 -0.0014315394 -0.0011506133 -0.0011989642 -3023.094 0 463904 -3023.094 -3023.094 -0.0066676967 -0.0056600631 -0.0075117628 -0.0068312642 -3023.094 0 Loop time of 1.59632 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.96235442 -3023.09403059 -3023.09403059 Force two-norm initial, final = 23.6866 1.10774e-05 Force max component initial, final = 22.4288 7.13259e-06 Final line search alpha, max atom move = 1 7.13259e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 71.24 Neigh | 0.25172 | 0.25172 | 0.25172 | 0.0 | 15.77 Comm | 0.064038 | 0.064038 | 0.064038 | 0.0 | 4.01 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.06 Other | | 0.1422 | | | 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: 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 = 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 : 463904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463904 -3024.5497 -3024.5497 -7710.4259 2553.4368 -2746.6146 -22938.1 -3024.5497 0 464000 -3024.675 -3024.675 -214.16454 73.432646 -310.3876 -405.53866 -3024.675 0 464100 -3024.6766 -3024.6766 2.9595673 18.400908 2.287507 -11.809713 -3024.6766 0 464200 -3024.6766 -3024.6766 -34.030047 -37.357899 -13.516213 -51.216028 -3024.6766 0 464300 -3024.6766 -3024.6766 5.1252442 -1.7963736 -10.384684 27.55679 -3024.6766 0 464400 -3024.6766 -3024.6766 0.003817099 0.088934229 -0.086110755 0.0086278224 -3024.6766 0 464500 -3024.6766 -3024.6766 0.01260377 0.020076558 0.0046611501 0.013073602 -3024.6766 0 464600 -3024.6766 -3024.6766 -0.004251128 0.0034159509 -0.01033052 -0.0058388154 -3024.6766 0 464700 -3024.6766 -3024.6766 -8.7483379e-06 -3.9739339e-05 -3.7569598e-05 5.1063923e-05 -3024.6766 0 464800 -3024.6766 -3024.6766 1.480519e-07 1.2015367e-07 1.9404162e-07 1.2996043e-07 -3024.6766 0 464900 -3024.6766 -3024.6766 -4.081507e-08 -5.23092e-08 -2.5766683e-07 1.8753082e-07 -3024.6766 0 464931 -3024.6766 -3024.6766 -3.7634243e-08 -3.5146079e-08 -6.2179801e-08 -1.557685e-08 -3024.6766 0 Loop time of 2.15262 on 1 procs for 1027 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 = -3024.54972524 -3024.67664303 -3024.67664303 Force two-norm initial, final = 23.0554 1.03923e-10 Force max component initial, final = 21.7788 5.90192e-11 Final line search alpha, max atom move = 1 5.90192e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 71.91 Neigh | 0.33264 | 0.33264 | 0.33264 | 0.0 | 15.45 Comm | 0.075121 | 0.075121 | 0.075121 | 0.0 | 3.49 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.05 Other | | 0.1956 | | | 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: 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 = 276 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 : 464931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464931 -3025.948 -3025.948 -6810.4359 2247.3706 -2716.6278 -19962.05 -3025.948 0 465000 -3026.0408 -3026.0408 -21.720524 -1397.6338 1638.1666 -305.69445 -3026.0408 0 465100 -3026.0428 -3026.0428 -7.4699389 10.22242 185.48561 -218.11785 -3026.0428 0 465200 -3026.0429 -3026.0429 -10.654676 -26.360209 -13.459969 7.8561488 -3026.0429 0 465300 -3026.0429 -3026.0429 -26.687033 -33.081339 -40.068523 -6.9112371 -3026.0429 0 465400 -3026.0429 -3026.0429 4.7945254 0.16878543 1.9233475 12.291443 -3026.0429 0 465500 -3026.0429 -3026.0429 0.13340654 0.15433941 0.111806 0.13407421 -3026.0429 0 465600 -3026.0429 -3026.0429 0.002004385 -0.015679479 0.012067353 0.0096252816 -3026.0429 0 465700 -3026.0429 -3026.0429 -2.3226646e-06 -1.7394661e-05 -2.707399e-05 3.7500657e-05 -3026.0429 0 465800 -3026.0429 -3026.0429 8.4753498e-07 7.2834219e-07 8.5055431e-07 9.6370843e-07 -3026.0429 0 465803 -3026.0429 -3026.0429 4.474063e-08 5.3295348e-08 9.9113978e-08 -1.8187437e-08 -3026.0429 0 Loop time of 1.48928 on 1 procs for 872 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.94803604 -3026.04287172 -3026.04287172 Force two-norm initial, final = 20.0958 1.44721e-10 Force max component initial, final = 18.9459 9.40459e-11 Final line search alpha, max atom move = 1 9.40459e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 72.33 Neigh | 0.22209 | 0.22209 | 0.22209 | 0.0 | 14.91 Comm | 0.059059 | 0.059059 | 0.059059 | 0.0 | 3.97 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.06 Other | | 0.1298 | | | 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: 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 = 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 : 465803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465803 -3026.8927 -3026.8927 -4343.616 2049.3748 -2181.3661 -12898.857 -3026.8927 0 465900 -3026.933 -3026.933 78.700669 134.96249 94.43998 6.6995334 -3026.933 0 466000 -3026.9331 -3026.9331 21.046339 82.082462 -56.958155 38.014712 -3026.9331 0 466100 -3026.9331 -3026.9331 3.2460222 7.2821326 3.6704718 -1.2145378 -3026.9331 0 466200 -3026.9331 -3026.9331 5.8175551 18.238645 -21.606006 20.820026 -3026.9331 0 466300 -3026.9331 -3026.9331 0.00056640066 0.056662725 -0.18187131 0.12690779 -3026.9331 0 466400 -3026.9331 -3026.9331 -0.062164641 -0.16021527 0.02958226 -0.055860915 -3026.9331 0 466500 -3026.9331 -3026.9331 0.031732326 0.07326371 -0.040086792 0.062020061 -3026.9331 0 466600 -3026.9331 -3026.9331 -0.00015075998 -0.00011720207 -0.00016111874 -0.00017395912 -3026.9331 0 466678 -3026.9331 -3026.9331 1.9945121e-07 1.507993e-06 3.2388571e-07 -1.233525e-06 -3026.9331 0 Loop time of 1.53201 on 1 procs for 875 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 = -3026.89273931 -3026.93312977 -3026.93312977 Force two-norm initial, final = 13.1434 1.93419e-09 Force max component initial, final = 12.2383 1.4303e-09 Final line search alpha, max atom move = 1 1.4303e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 72.95 Neigh | 0.21065 | 0.21065 | 0.21065 | 0.0 | 13.75 Comm | 0.059038 | 0.059038 | 0.059038 | 0.0 | 3.85 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.06 Other | | 0.1437 | | | 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: 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 = 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 : 466678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466678 -3027.1132 -3027.1132 -906.3463 1400.627 -1316.1526 -2803.5133 -3027.1132 0 466700 -3027.1149 -3027.1149 -349.98081 71.099154 -1006.5242 -114.51737 -3027.1149 0 466800 -3027.1151 -3027.1151 -37.007817 -81.338063 43.146068 -72.831455 -3027.1151 0 466900 -3027.1151 -3027.1151 -2.6396307 -2.991431 -4.4771665 -0.45029472 -3027.1151 0 467000 -3027.1151 -3027.1151 -4.1602642 -5.3099161 -3.09912 -4.0717564 -3027.1151 0 467100 -3027.1151 -3027.1151 -0.23265737 -0.28461698 -0.12980725 -0.28354789 -3027.1151 0 467200 -3027.1151 -3027.1151 0.028996218 0.040959912 0.088122027 -0.042093285 -3027.1151 0 467300 -3027.1151 -3027.1151 0.029154645 0.0020617595 0.067815868 0.017586308 -3027.1151 0 467400 -3027.1151 -3027.1151 0.0071293369 0.0012207439 7.5684583e-05 0.020091582 -3027.1151 0 467500 -3027.1151 -3027.1151 -3.4008021e-08 -9.1639529e-07 7.0719812e-07 1.0717311e-07 -3027.1151 0 467549 -3027.1151 -3027.1151 2.6563223e-07 1.5860657e-07 3.250707e-07 3.1321943e-07 -3027.1151 0 Loop time of 1.41179 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 = -3027.11323268 -3027.1151301 -3027.1151301 Force two-norm initial, final = 3.33218 4.5924e-10 Force max component initial, final = 2.65941 3.08363e-10 Final line search alpha, max atom move = 1 3.08363e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 78.01 Neigh | 0.12307 | 0.12307 | 0.12307 | 0.0 | 8.72 Comm | 0.053626 | 0.053626 | 0.053626 | 0.0 | 3.80 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.1326 | | | 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: 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 = 118 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467549 -3026.4921 -3026.4921 3231.9767 637.21755 -221.61506 9280.3277 -3026.4921 0 467600 -3026.5104 -3026.5104 419.14217 -1121.9514 564.39255 1814.9853 -3026.5104 0 467700 -3026.511 -3026.511 3.1499973 25.789245 20.465894 -36.805147 -3026.511 0 467800 -3026.511 -3026.511 12.395151 23.22853 28.109717 -14.152795 -3026.511 0 467900 -3026.511 -3026.511 1.8235386 1.26781 1.9620822 2.2407235 -3026.511 0 468000 -3026.511 -3026.511 -1.3760458 -1.4886028 -2.7793807 0.13984627 -3026.511 0 468100 -3026.511 -3026.511 0.084352693 0.13067687 -0.26272374 0.38510495 -3026.511 0 468200 -3026.511 -3026.511 0.062812363 0.23491574 0.036619966 -0.083098622 -3026.511 0 468300 -3026.511 -3026.511 -0.023641024 0.026370433 -0.08011263 -0.017180875 -3026.511 0 468400 -3026.511 -3026.511 -4.5444789e-05 5.0236292e-05 -2.3815164e-05 -0.0001627555 -3026.511 0 468500 -3026.511 -3026.511 -4.0197715e-07 -1.4227866e-06 1.3350001e-06 -1.118145e-06 -3026.511 0 468561 -3026.511 -3026.511 3.3089557e-07 3.8416156e-07 -2.0181258e-07 8.1033772e-07 -3026.511 0 Loop time of 1.63368 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.49214055 -3026.51096676 -3026.51096676 Force two-norm initial, final = 9.25147 8.84451e-10 Force max component initial, final = 8.80297 7.6863e-10 Final line search alpha, max atom move = 1 7.6863e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 75.18 Neigh | 0.19626 | 0.19626 | 0.19626 | 0.0 | 12.01 Comm | 0.063128 | 0.063128 | 0.063128 | 0.0 | 3.86 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1448 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 190 Dangerous builds = 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 : 468561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468561 -3025.166 -3025.166 6968.5024 -226.8875 878.00532 20254.389 -3025.166 0 468600 -3025.2478 -3025.2478 -274.08153 -914.16392 118.83984 -26.920514 -3025.2478 0 468700 -3025.2517 -3025.2517 -148.50393 -101.3729 -227.90423 -116.23468 -3025.2517 0 468800 -3025.2518 -3025.2518 -11.603583 2.5990279 7.7876537 -45.197432 -3025.2518 0 468900 -3025.2518 -3025.2518 -5.0762143 -2.3604403 -10.233223 -2.6349799 -3025.2518 0 469000 -3025.2518 -3025.2518 0.8254345 2.3528395 -0.0010326226 0.12449665 -3025.2518 0 469100 -3025.2518 -3025.2518 -0.49740168 1.0268701 -2.2935003 -0.2255749 -3025.2518 0 469200 -3025.2518 -3025.2518 -0.029184492 -0.034143051 0.52497631 -0.57838674 -3025.2518 0 469300 -3025.2518 -3025.2518 0.042307268 0.057273007 0.06545477 0.0041940261 -3025.2518 0 469354 -3025.2518 -3025.2518 0.023162088 -0.015742477 -0.0096462858 0.094875026 -3025.2518 0 Loop time of 1.41927 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.16599832 -3025.25183415 -3025.25183415 Force two-norm initial, final = 20.164 9.32665e-05 Force max component initial, final = 19.2152 9.00013e-05 Final line search alpha, max atom move = 1 9.00013e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 70.48 Neigh | 0.23648 | 0.23648 | 0.23648 | 0.0 | 16.66 Comm | 0.058004 | 0.058004 | 0.058004 | 0.0 | 4.09 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.1234 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 469354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469354 -3023.4402 -3023.4402 9420.4118 -1310.6115 1583.6081 27988.239 -3023.4402 0 469400 -3023.5875 -3023.5875 205.8744 -1172.109 984.59081 805.14142 -3023.5875 0 469500 -3023.5942 -3023.5942 -64.234301 -263.49004 115.85517 -45.068032 -3023.5942 0 469600 -3023.5943 -3023.5943 -5.9969738 -9.9640412 -3.294362 -4.7325181 -3023.5943 0 469700 -3023.5943 -3023.5943 -32.011784 -13.913779 -39.807725 -42.31385 -3023.5943 0 469800 -3023.5943 -3023.5943 -12.626288 -8.6756061 -15.934696 -13.268562 -3023.5943 0 469900 -3023.5943 -3023.5943 -2.6632221 -4.088437 0.45009874 -4.3513279 -3023.5943 0 470000 -3023.5943 -3023.5943 -0.93070094 -1.0411825 -1.0458793 -0.70504102 -3023.5943 0 470100 -3023.5943 -3023.5943 0.85919037 0.76405299 0.83284443 0.98067368 -3023.5943 0 470200 -3023.5943 -3023.5943 -0.041487521 -0.034619931 -0.074742986 -0.015099647 -3023.5943 0 470300 -3023.5943 -3023.5943 0.013467267 0.042952862 0.023173617 -0.025724677 -3023.5943 0 470400 -3023.5943 -3023.5943 -0.00014990798 0.022966092 -0.0039637819 -0.019452034 -3023.5943 0 470500 -3023.5943 -3023.5943 -3.1349412e-05 -2.2364389e-05 -3.8139087e-05 -3.354476e-05 -3023.5943 0 470600 -3023.5943 -3023.5943 4.8168522e-07 7.4291648e-07 -1.3424169e-07 8.3638087e-07 -3023.5943 0 470630 -3023.5943 -3023.5943 3.6795581e-08 1.0821583e-08 -2.9022121e-09 1.0246737e-07 -3023.5943 0 Loop time of 2.10626 on 1 procs for 1276 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.44015278 -3023.59431578 -3023.59431578 Force two-norm initial, final = 27.8742 1.31859e-10 Force max component initial, final = 26.5599 9.72305e-11 Final line search alpha, max atom move = 1 9.72305e-11 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5907 | 1.5907 | 1.5907 | 0.0 | 75.52 Neigh | 0.23796 | 0.23796 | 0.23796 | 0.0 | 11.30 Comm | 0.082242 | 0.082242 | 0.082242 | 0.0 | 3.90 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.02 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.06 Other | | 0.1937 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 228 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470630 -3021.6014 -3021.6014 10538.831 -1705.2426 1933.5672 31388.168 -3021.6014 0 470700 -3021.7855 -3021.7855 -1204.6244 2225.1757 -2637.3284 -3201.7205 -3021.7855 0 470800 -3021.7898 -3021.7898 -24.073 35.539966 -9.5879436 -98.171022 -3021.7898 0 470900 -3021.7899 -3021.7899 13.487225 0.51699188 52.802507 -12.857823 -3021.7899 0 471000 -3021.7899 -3021.7899 -4.0524573 -4.7711947 -5.9784315 -1.4077456 -3021.7899 0 471100 -3021.7899 -3021.7899 0.58907241 -1.9293203 2.3471254 1.3494121 -3021.7899 0 471200 -3021.7899 -3021.7899 0.16143521 -0.26640233 1.0011071 -0.25039912 -3021.7899 0 471300 -3021.7899 -3021.7899 -0.1362851 0.12900328 0.75110625 -1.2889648 -3021.7899 0 471400 -3021.7899 -3021.7899 0.11787647 0.034141423 0.18038658 0.13910142 -3021.7899 0 471500 -3021.7899 -3021.7899 -0.023250356 -0.0044472183 -0.020789372 -0.044514478 -3021.7899 0 471600 -3021.7899 -3021.7899 -0.0034203276 -0.017083804 -0.030677094 0.037499915 -3021.7899 0 471700 -3021.7899 -3021.7899 -3.9811723e-05 -0.00030247744 -4.418591e-05 0.00022722818 -3021.7899 0 471733 -3021.7899 -3021.7899 1.2661324e-05 -0.00011792837 -0.00023655235 0.00039246469 -3021.7899 0 Loop time of 1.91846 on 1 procs for 1103 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 = -3021.60143528 -3021.7898721 -3021.7898721 Force two-norm initial, final = 31.2652 4.59969e-07 Force max component initial, final = 29.7981 3.72559e-07 Final line search alpha, max atom move = 1 3.72559e-07 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3804 | 1.3804 | 1.3804 | 0.0 | 71.95 Neigh | 0.28823 | 0.28823 | 0.28823 | 0.0 | 15.02 Comm | 0.074906 | 0.074906 | 0.074906 | 0.0 | 3.90 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.06 Other | | 0.1735 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471733 -3019.8376 -3019.8376 10285.071 -2380.9055 1934.9114 31301.207 -3019.8376 0 471800 -3020.017 -3020.017 -202.09663 -150.19123 98.73458 -554.83324 -3020.017 0 471900 -3020.0225 -3020.0225 -1.7077348 -0.6833652 -24.019492 19.579653 -3020.0225 0 472000 -3020.0225 -3020.0225 -6.6421376 4.1093701 -20.731066 -3.3047171 -3020.0225 0 472100 -3020.0226 -3020.0226 -0.58082245 9.3565327 7.521077 -18.620077 -3020.0226 0 472200 -3020.0226 -3020.0226 4.1395577 7.4296147 0.7657276 4.2233308 -3020.0226 0 472300 -3020.0226 -3020.0226 -0.11214408 1.2234816 0.36958998 -1.9295038 -3020.0226 0 472400 -3020.0226 -3020.0226 -0.020413431 -0.0080297695 -0.015897772 -0.037312751 -3020.0226 0 472500 -3020.0226 -3020.0226 -0.0026271492 -0.029676773 0.017266406 0.0045289195 -3020.0226 0 472600 -3020.0226 -3020.0226 -4.279533e-07 -2.4514779e-06 1.4982342e-06 -3.3061626e-07 -3020.0226 0 472700 -3020.0226 -3020.0226 1.6103565e-08 -8.9221867e-08 -1.7854281e-08 1.5538684e-07 -3020.0226 0 472743 -3020.0226 -3020.0226 -1.3551684e-09 1.1873052e-08 -1.5318827e-08 -6.1973025e-10 -3020.0226 0 Loop time of 1.85582 on 1 procs for 1010 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 = -3019.83760506 -3020.0225577 -3020.0225577 Force two-norm initial, final = 31.2091 4.06509e-11 Force max component initial, final = 29.729 1.45551e-11 Final line search alpha, max atom move = 1 1.45551e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 69.56 Neigh | 0.31643 | 0.31643 | 0.31643 | 0.0 | 17.05 Comm | 0.073079 | 0.073079 | 0.073079 | 0.0 | 3.94 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.06 Other | | 0.174 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 297 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 : 472743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472743 -3018.2459 -3018.2459 9776.5669 -2294.1436 2049.506 29574.338 -3018.2459 0 472800 -3018.4022 -3018.4022 -426.15299 -1341.4366 242.57242 -179.59479 -3018.4022 0 472900 -3018.4063 -3018.4063 -71.240963 -240.46181 91.503007 -64.764085 -3018.4063 0 473000 -3018.4064 -3018.4064 10.152773 -7.7769295 29.883644 8.3516045 -3018.4064 0 473100 -3018.4064 -3018.4064 -1.0226154 0.98251468 -2.3706702 -1.6796905 -3018.4064 0 473200 -3018.4064 -3018.4064 5.0169455 8.8540394 0.85374339 5.3430538 -3018.4064 0 473300 -3018.4064 -3018.4064 -0.80673992 -0.21530038 -0.90227409 -1.3026453 -3018.4064 0 473316 -3018.4064 -3018.4064 0.00044725926 0.0015134422 -0.14043921 0.14026754 -3018.4064 0 Loop time of 1.08101 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.24588754 -3018.40638842 -3018.40638842 Force two-norm initial, final = 29.455 0.000223416 Force max component initial, final = 28.1017 0.000133498 Final line search alpha, max atom move = 1 0.000133498 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69326 | 0.69326 | 0.69326 | 0.0 | 64.13 Neigh | 0.25796 | 0.25796 | 0.25796 | 0.0 | 23.86 Comm | 0.04605 | 0.04605 | 0.04605 | 0.0 | 4.26 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.083 | | | 7.68 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: 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 = 257 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473316 -3016.8751 -3016.8751 8328.2263 -2317.1535 1650.5708 25651.262 -3016.8751 0 473400 -3016.9977 -3016.9977 -746.04491 227.64463 -1785.0352 -680.74416 -3016.9977 0 473500 -3016.9986 -3016.9986 -8.4731824 30.147801 -30.870267 -24.697081 -3016.9986 0 473600 -3016.9986 -3016.9986 19.491833 -17.320383 38.96841 36.827472 -3016.9986 0 473700 -3016.9986 -3016.9986 -0.18021824 2.9830554 -2.0703887 -1.4533214 -3016.9986 0 473800 -3016.9986 -3016.9986 -0.48029402 0.89162286 -1.429054 -0.90345094 -3016.9986 0 473900 -3016.9986 -3016.9986 0.078457318 0.1208449 0.055402168 0.059124887 -3016.9986 0 474000 -3016.9986 -3016.9986 -0.086379144 0.036924575 -0.21393834 -0.082123672 -3016.9986 0 474100 -3016.9986 -3016.9986 0.00018594245 0.0042438811 0.0019835423 -0.0056695961 -3016.9986 0 474145 -3016.9986 -3016.9986 3.1367512e-05 -0.00044064504 0.0010206438 -0.00048589626 -3016.9986 0 Loop time of 1.37073 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.87511137 -3016.99862182 -3016.99862182 Force two-norm initial, final = 25.5821 1.29529e-06 Force max component initial, final = 24.3848 9.7059e-07 Final line search alpha, max atom move = 1 9.7059e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97988 | 0.97988 | 0.97988 | 0.0 | 71.49 Neigh | 0.2205 | 0.2205 | 0.2205 | 0.0 | 16.09 Comm | 0.055152 | 0.055152 | 0.055152 | 0.0 | 4.02 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.1142 | | | 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: 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 = 223 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474145 -3015.7349 -3015.7349 7077.3748 -2081.24 1406.5868 21906.778 -3015.7349 0 474200 -3015.8203 -3015.8203 -751.30724 -307.47196 -1116.2315 -830.21831 -3015.8203 0 474300 -3015.8236 -3015.8236 22.41647 31.877293 7.7081761 27.66394 -3015.8236 0 474400 -3015.8236 -3015.8236 15.226526 -36.115434 61.337546 20.457466 -3015.8236 0 474500 -3015.8236 -3015.8236 -1.3441804 -1.441692 -0.68836205 -1.9024872 -3015.8236 0 474600 -3015.8236 -3015.8236 -0.28261559 -0.048678756 -0.4351987 -0.36396933 -3015.8236 0 474700 -3015.8236 -3015.8236 -1.6124443 -0.46134969 -1.508199 -2.8677842 -3015.8236 0 474800 -3015.8236 -3015.8236 -0.031774698 0.034720984 -0.061763279 -0.068281798 -3015.8236 0 474900 -3015.8236 -3015.8236 -0.00013794836 0.016259117 -0.0013740454 -0.015298917 -3015.8236 0 475000 -3015.8236 -3015.8236 -2.2258264e-05 -2.6495072e-05 -1.6296982e-05 -2.3982738e-05 -3015.8236 0 475100 -3015.8236 -3015.8236 -7.822025e-08 -7.6360188e-08 -3.3190172e-08 -1.2511039e-07 -3015.8236 0 475104 -3015.8236 -3015.8236 -4.9180253e-07 -2.5837857e-07 -5.3556689e-07 -6.8146214e-07 -3015.8236 0 Loop time of 1.57733 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.73493783 -3015.82362968 -3015.82362968 Force two-norm initial, final = 21.8233 9.20787e-10 Force max component initial, final = 20.8334 6.48064e-10 Final line search alpha, max atom move = 1 6.48064e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1508 | 1.1508 | 1.1508 | 0.0 | 72.96 Neigh | 0.22729 | 0.22729 | 0.22729 | 0.0 | 14.41 Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 3.96 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1356 | | | 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: 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 = 225 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 : 475104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475104 -3014.8299 -3014.8299 5564.3709 -1695.9904 1092.0495 17297.053 -3014.8299 0 475200 -3014.886 -3014.886 207.80552 236.3484 213.76473 173.30345 -3014.886 0 475300 -3014.8867 -3014.8867 5.5688713 -13.18263 18.268196 11.621048 -3014.8867 0 475400 -3014.8868 -3014.8868 -6.9332234 -1.5968283 -11.833158 -7.369684 -3014.8868 0 475500 -3014.8868 -3014.8868 -4.2804092 -32.985323 -7.5719586 27.716054 -3014.8868 0 475600 -3014.8868 -3014.8868 -4.7770369 1.9186542 -10.545774 -5.7039909 -3014.8868 0 475700 -3014.8868 -3014.8868 -0.75567684 -0.14425428 -2.4231618 0.30038556 -3014.8868 0 475800 -3014.8868 -3014.8868 -0.034873771 -0.038853251 0.0061318123 -0.071899875 -3014.8868 0 475900 -3014.8868 -3014.8868 -0.00081322892 -0.0062509227 0.0011235544 0.0026876815 -3014.8868 0 476000 -3014.8868 -3014.8868 1.9728122e-06 3.4039072e-06 7.3899233e-07 1.7755371e-06 -3014.8868 0 476036 -3014.8868 -3014.8868 5.8656398e-07 7.6470175e-07 4.1989726e-07 5.7509294e-07 -3014.8868 0 Loop time of 1.56415 on 1 procs for 932 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.82992974 -3014.8867531 -3014.8867531 Force two-norm initial, final = 17.2439 1.08679e-09 Force max component initial, final = 16.4552 7.27709e-10 Final line search alpha, max atom move = 1 7.27709e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 70.96 Neigh | 0.25978 | 0.25978 | 0.25978 | 0.0 | 16.61 Comm | 0.063018 | 0.063018 | 0.063018 | 0.0 | 4.03 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.06 Other | | 0.1304 | | | 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: 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 = 259 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 : 476036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476036 -3014.1555 -3014.1555 4033.953 -1506.7136 752.78104 12855.791 -3014.1555 0 476100 -3014.1868 -3014.1868 -212.96887 319.97628 -443.94397 -514.93891 -3014.1868 0 476200 -3014.1873 -3014.1873 -55.904116 -22.974063 -96.208999 -48.529287 -3014.1873 0 476300 -3014.1873 -3014.1873 0.32603403 -0.23375627 0.50685333 0.70500502 -3014.1873 0 476400 -3014.1873 -3014.1873 4.0660818 22.149992 -6.3965479 -3.5551983 -3014.1873 0 476500 -3014.1873 -3014.1873 -0.20037421 2.0559643 -0.60093504 -2.0561519 -3014.1873 0 476600 -3014.1873 -3014.1873 -0.29513368 -0.046393091 -0.5117134 -0.32729456 -3014.1873 0 476700 -3014.1873 -3014.1873 -0.0093412917 -0.10208364 -0.17879296 0.25285272 -3014.1873 0 476800 -3014.1873 -3014.1873 -0.14062801 -0.081523399 -0.23162047 -0.10874016 -3014.1873 0 476900 -3014.1873 -3014.1873 0.0023156412 0.0018635926 0.0032418252 0.0018415057 -3014.1873 0 476949 -3014.1873 -3014.1873 -3.7377382e-05 -3.0605968e-06 0.00024333905 -0.0003524106 -3014.1873 0 Loop time of 1.3312 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.15545121 -3014.18731374 -3014.18731374 Force two-norm initial, final = 12.8357 7.12377e-07 Force max component initial, final = 12.2335 3.35351e-07 Final line search alpha, max atom move = 1 3.35351e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 76.96 Neigh | 0.13902 | 0.13902 | 0.13902 | 0.0 | 10.44 Comm | 0.051547 | 0.051547 | 0.051547 | 0.0 | 3.87 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 Other | | 0.1151 | | | 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: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 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 : 476949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476949 -3013.7074 -3013.7074 2717.1217 -975.46098 543.7132 8583.1129 -3013.7074 0 477000 -3013.7211 -3013.7211 53.28548 -94.249169 133.33127 120.77434 -3013.7211 0 477100 -3013.7218 -3013.7218 11.516067 10.361244 12.947642 11.239314 -3013.7218 0 477200 -3013.7218 -3013.7218 1.3444467 -4.0640395 -2.7118308 10.80921 -3013.7218 0 477300 -3013.7218 -3013.7218 -1.2988151 -0.73804794 -1.8401133 -1.3182841 -3013.7218 0 477400 -3013.7218 -3013.7218 0.046392296 0.28152143 -0.10949783 -0.032846714 -3013.7218 0 477500 -3013.7218 -3013.7218 0.024906804 0.040657299 0.014537639 0.019525476 -3013.7218 0 477600 -3013.7218 -3013.7218 9.4140663e-05 -0.00020741735 6.0455403e-05 0.00042938393 -3013.7218 0 477700 -3013.7218 -3013.7218 6.8890323e-07 1.4548074e-05 -1.1244745e-05 -1.236619e-06 -3013.7218 0 477800 -3013.7218 -3013.7218 1.3684797e-07 1.4321591e-06 -3.4286574e-07 -6.7874948e-07 -3013.7218 0 477900 -3013.7218 -3013.7218 -1.9434597e-07 -1.173001e-07 -3.0121873e-07 -1.6451908e-07 -3013.7218 0 477965 -3013.7218 -3013.7218 -1.6254225e-08 -1.0095416e-08 -1.2321532e-08 -2.6345726e-08 -3013.7218 0 Loop time of 1.524 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 = -3013.70740991 -3013.7217794 -3013.7217794 Force two-norm initial, final = 8.56309 5.09978e-11 Force max component initial, final = 8.16936 2.50757e-11 Final line search alpha, max atom move = 1 2.50757e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 75.89 Neigh | 0.17495 | 0.17495 | 0.17495 | 0.0 | 11.48 Comm | 0.059391 | 0.059391 | 0.059391 | 0.0 | 3.90 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.1319 | | | 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: 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 = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477965 -3013.483 -3013.483 1413.3325 -357.98265 269.44 4328.5401 -3013.483 0 478000 -3013.4864 -3013.4864 135.9655 358.23228 -264.08971 313.75394 -3013.4864 0 478100 -3013.4867 -3013.4867 17.187108 48.24892 45.599265 -42.286861 -3013.4867 0 478200 -3013.4867 -3013.4867 5.4415859 -15.662816 11.208109 20.779464 -3013.4867 0 478300 -3013.4867 -3013.4867 -0.4542046 1.3575793 -1.5591252 -1.1610679 -3013.4867 0 478400 -3013.4867 -3013.4867 -0.079751958 -0.051034994 -0.10695679 -0.081264092 -3013.4867 0 478500 -3013.4867 -3013.4867 -3.4127812e-05 -5.6639083e-05 -1.6990788e-05 -2.8753564e-05 -3013.4867 0 478600 -3013.4867 -3013.4867 4.088107e-08 1.9489185e-08 4.044229e-08 6.2711736e-08 -3013.4867 0 478655 -3013.4867 -3013.4867 1.5164188e-08 1.9442105e-08 3.2751883e-08 -6.7014226e-09 -3013.4867 0 Loop time of 1.03023 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.48299828 -3013.4866896 -3013.4866896 Force two-norm initial, final = 4.30551 4.68449e-11 Force max component initial, final = 4.12048 3.11798e-11 Final line search alpha, max atom move = 1 3.11798e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79029 | 0.79029 | 0.79029 | 0.0 | 76.71 Neigh | 0.1083 | 0.1083 | 0.1083 | 0.0 | 10.51 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 3.87 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.09101 | | | 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: 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 = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478655 -3013.479 -3013.479 22.18028 -48.039039 42.32154 72.258337 -3013.479 0 478700 -3013.479 -3013.479 1.3826788 -1.4226921 2.5687726 3.0019558 -3013.479 0 478800 -3013.479 -3013.479 1.2911764 0.70519536 1.1644467 2.0038871 -3013.479 0 478900 -3013.479 -3013.479 0.22518141 0.2443004 0.20114401 0.23009982 -3013.479 0 479000 -3013.479 -3013.479 0.16154719 0.13687675 -0.00067348975 0.3484383 -3013.479 0 479100 -3013.479 -3013.479 0.0020870415 0.0090297887 -0.0057669238 0.0029982595 -3013.479 0 479200 -3013.479 -3013.479 6.9621532e-05 6.2020636e-05 7.2892829e-05 7.3951129e-05 -3013.479 0 479264 -3013.479 -3013.479 4.6435161e-07 1.982289e-06 -1.6233302e-07 -4.2690117e-07 -3013.479 0 Loop time of 0.80055 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.47904442 -3013.47904818 -3013.47904818 Force two-norm initial, final = 0.100881 1.94437e-09 Force max component initial, final = 0.0687903 1.88715e-09 Final line search alpha, max atom move = 1 1.88715e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67464 | 0.67464 | 0.67464 | 0.0 | 84.27 Neigh | 0.018471 | 0.018471 | 0.018471 | 0.0 | 2.31 Comm | 0.0293 | 0.0293 | 0.0293 | 0.0 | 3.66 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.07 Other | | 0.07746 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 20 Dangerous builds = 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 : 479264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479264 -3013.6973 -3013.6973 -1183.526 534.15057 -235.30694 -3849.4215 -3013.6973 0 479300 -3013.7002 -3013.7002 162.1922 74.845676 247.06844 164.66249 -3013.7002 0 479400 -3013.7003 -3013.7003 -86.826138 -184.88459 -112.31224 36.718423 -3013.7003 0 479500 -3013.7003 -3013.7003 1.7933152 0.4305302 1.693152 3.2562635 -3013.7003 0 479600 -3013.7003 -3013.7003 1.8749545 1.553434 3.0417568 1.0296726 -3013.7003 0 479700 -3013.7003 -3013.7003 -0.8901895 -0.39385414 -1.1135072 -1.1632072 -3013.7003 0 479800 -3013.7003 -3013.7003 -0.017268317 0.012213643 -0.12074696 0.056728366 -3013.7003 0 479900 -3013.7003 -3013.7003 -0.029993717 -0.040466065 -0.0094305269 -0.040084558 -3013.7003 0 479906 -3013.7003 -3013.7003 -0.0029531752 0.015630656 0.0067408295 -0.031231011 -3013.7003 0 Loop time of 0.98375 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.6972767 -3013.70033729 -3013.70033729 Force two-norm initial, final = 3.85282 4.69751e-05 Force max component initial, final = 3.66467 2.97322e-05 Final line search alpha, max atom move = 1 2.97322e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70989 | 0.70989 | 0.70989 | 0.0 | 72.16 Neigh | 0.15097 | 0.15097 | 0.15097 | 0.0 | 15.35 Comm | 0.040032 | 0.040032 | 0.040032 | 0.0 | 4.07 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.06 Other | | 0.08211 | | | 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: 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 = 161 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 : 479906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479906 -3014.1376 -3014.1376 -2458.1921 899.77346 -473.89064 -7800.4591 -3014.1376 0 480000 -3014.1501 -3014.1501 -58.995045 132.84903 -42.270588 -267.56358 -3014.1501 0 480100 -3014.1503 -3014.1503 -31.067845 -46.544821 -82.238696 35.579981 -3014.1503 0 480200 -3014.1503 -3014.1503 2.135382 11.45971 -19.714527 14.660963 -3014.1503 0 480300 -3014.1503 -3014.1503 -0.84588877 -1.2306448 1.3671757 -2.6741971 -3014.1503 0 480400 -3014.1503 -3014.1503 0.35360153 0.49881128 0.099621644 0.46237168 -3014.1503 0 480500 -3014.1503 -3014.1503 -0.027014707 -0.06281069 -0.11378611 0.095552677 -3014.1503 0 480600 -3014.1503 -3014.1503 -0.0012661003 0.032273977 -0.0044198111 -0.031652467 -3014.1503 0 480700 -3014.1503 -3014.1503 0.00034669367 0.0002076536 0.00027826884 0.00055415856 -3014.1503 0 480800 -3014.1503 -3014.1503 -3.8883207e-08 -3.1108353e-07 -2.2120812e-07 4.1564202e-07 -3014.1503 0 480900 -3014.1503 -3014.1503 9.3326419e-08 4.712794e-08 1.593437e-07 7.3507616e-08 -3014.1503 0 480924 -3014.1503 -3014.1503 6.4666288e-08 -7.8438796e-08 1.2691734e-07 1.4552032e-07 -3014.1503 0 Loop time of 1.51956 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.13757424 -3014.15029927 -3014.15029927 Force two-norm initial, final = 7.78347 2.43698e-10 Force max component initial, final = 7.42559 1.38527e-10 Final line search alpha, max atom move = 1 1.38527e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 74.54 Neigh | 0.19579 | 0.19579 | 0.19579 | 0.0 | 12.88 Comm | 0.060832 | 0.060832 | 0.060832 | 0.0 | 4.00 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.06 Other | | 0.1291 | | | 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: 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 = 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 : 480924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480924 -3014.8037 -3014.8037 -3680.3443 1242.3666 -678.26119 -11605.138 -3014.8037 0 481000 -3014.8318 -3014.8318 135.87533 -442.99573 544.84718 305.77453 -3014.8318 0 481100 -3014.8325 -3014.8325 -78.597949 -99.216093 -36.630035 -99.947719 -3014.8325 0 481200 -3014.8325 -3014.8325 16.757444 10.892425 16.419858 22.960049 -3014.8325 0 481300 -3014.8325 -3014.8325 -1.0035725 -2.0647319 -2.2930553 1.3470699 -3014.8325 0 481400 -3014.8325 -3014.8325 4.7110623 6.4445905 2.1228283 5.5657682 -3014.8325 0 481500 -3014.8325 -3014.8325 0.013769727 0.0054088088 -0.21930426 0.25520463 -3014.8325 0 481600 -3014.8325 -3014.8325 0.018926056 -0.030226399 0.00044156672 0.086562999 -3014.8325 0 481700 -3014.8325 -3014.8325 -0.0075813089 0.015322544 0.014228928 -0.052295398 -3014.8325 0 481800 -3014.8325 -3014.8325 -0.00046030358 -0.00049999565 -0.00056779516 -0.00031311991 -3014.8325 0 481900 -3014.8325 -3014.8325 2.2033998e-06 4.3207263e-06 -8.9468716e-06 1.1236344e-05 -3014.8325 0 482000 -3014.8325 -3014.8325 2.253867e-08 3.1458178e-08 5.4007382e-08 -1.7849549e-08 -3014.8325 0 482002 -3014.8325 -3014.8325 2.1659603e-07 1.0787287e-06 -1.1142695e-06 6.8532885e-07 -3014.8325 0 Loop time of 1.62971 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.80374182 -3014.83249818 -3014.83249818 Force two-norm initial, final = 11.5705 1.61834e-09 Force max component initial, final = 11.0459 1.06038e-09 Final line search alpha, max atom move = 1 1.06038e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 73.06 Neigh | 0.2378 | 0.2378 | 0.2378 | 0.0 | 14.59 Comm | 0.065078 | 0.065078 | 0.065078 | 0.0 | 3.99 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.135 | | | 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: 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 = 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 : 482002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482002 -3015.701 -3015.701 -5002.4332 1422.8967 -1037.8515 -15392.345 -3015.701 0 482100 -3015.7516 -3015.7516 735.33751 719.52798 981.65287 504.83166 -3015.7516 0 482200 -3015.7521 -3015.7521 27.864289 66.277127 -20.000236 37.315977 -3015.7521 0 482300 -3015.7521 -3015.7521 -13.673035 -6.8806134 0.51957304 -34.658066 -3015.7521 0 482400 -3015.7521 -3015.7521 4.2690961 -8.3848886 16.92979 4.2623867 -3015.7521 0 482500 -3015.7521 -3015.7521 -0.68962066 -0.68399049 -0.53409547 -0.85077601 -3015.7521 0 482600 -3015.7521 -3015.7521 0.0049725677 -0.0055269122 0.028981062 -0.0085364468 -3015.7521 0 482700 -3015.7521 -3015.7521 -0.0094410596 0.0071720573 -0.020708532 -0.014786704 -3015.7521 0 482800 -3015.7521 -3015.7521 3.3223678e-05 1.2659142e-05 1.0362464e-05 7.6649427e-05 -3015.7521 0 482900 -3015.7521 -3015.7521 -1.328817e-06 -5.5735287e-07 -1.8537165e-06 -1.5753818e-06 -3015.7521 0 482906 -3015.7521 -3015.7521 -1.3850488e-06 -6.7962189e-07 -1.5329671e-06 -1.9425574e-06 -3015.7521 0 Loop time of 1.37995 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.7009519 -3015.75214059 -3015.75214059 Force two-norm initial, final = 15.3295 2.46649e-09 Force max component initial, final = 14.6476 1.84857e-09 Final line search alpha, max atom move = 1 1.84857e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99967 | 0.99967 | 0.99967 | 0.0 | 72.44 Neigh | 0.21012 | 0.21012 | 0.21012 | 0.0 | 15.23 Comm | 0.055241 | 0.055241 | 0.055241 | 0.0 | 4.00 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.1139 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482906 -3016.8319 -3016.8319 -6098.4256 1677.6875 -1198.7112 -18774.253 -3016.8319 0 483000 -3016.9098 -3016.9098 -672.28837 -659.15402 -1079.4875 -278.22363 -3016.9098 0 483100 -3016.9105 -3016.9105 -2.4779753 20.748416 -9.2867017 -18.89564 -3016.9105 0 483200 -3016.9105 -3016.9105 -2.4144966 -2.9338878 -5.0686263 0.75902426 -3016.9105 0 483300 -3016.9105 -3016.9105 10.323398 -21.977629 33.614686 19.333137 -3016.9105 0 483400 -3016.9105 -3016.9105 0.46114273 2.7848803 -0.92392475 -0.47752738 -3016.9105 0 483500 -3016.9105 -3016.9105 -0.28800434 0.094649279 -0.63962592 -0.31903638 -3016.9105 0 483600 -3016.9105 -3016.9105 -0.068215214 -0.075684049 -0.19865686 0.069695264 -3016.9105 0 483611 -3016.9105 -3016.9105 -0.15475476 -0.15680772 -0.26003678 -0.047419774 -3016.9105 0 Loop time of 1.22612 on 1 procs for 705 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.83187919 -3016.91054048 -3016.91054048 Force two-norm initial, final = 18.7009 0.000301984 Force max component initial, final = 17.8609 0.000247311 Final line search alpha, max atom move = 1 0.000247311 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80738 | 0.80738 | 0.80738 | 0.0 | 65.85 Neigh | 0.26935 | 0.26935 | 0.26935 | 0.0 | 21.97 Comm | 0.051944 | 0.051944 | 0.051944 | 0.0 | 4.24 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.09655 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 483611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483611 -3018.1932 -3018.1932 -7114.4001 1911.4347 -1368.2129 -21886.422 -3018.1932 0 483700 -3018.3016 -3018.3016 314.39523 700.19484 -42.170648 285.16149 -3018.3016 0 483800 -3018.3023 -3018.3023 -43.034806 -98.888782 28.139362 -58.354998 -3018.3023 0 483900 -3018.3023 -3018.3023 3.4372306 38.133943 -10.893399 -16.928852 -3018.3023 0 484000 -3018.3023 -3018.3023 -1.8767087 -3.4447814 -3.3093204 1.1239756 -3018.3023 0 484100 -3018.3023 -3018.3023 -0.28839274 0.099993474 -0.60290415 -0.36226753 -3018.3023 0 484178 -3018.3023 -3018.3023 0.076061308 0.69510096 -0.56750868 0.10059164 -3018.3023 0 Loop time of 0.921689 on 1 procs for 567 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.19320105 -3018.30227835 -3018.30227835 Force two-norm initial, final = 21.805 0.00102827 Force max component initial, final = 20.8146 0.000660759 Final line search alpha, max atom move = 1 0.000660759 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6329 | 0.6329 | 0.6329 | 0.0 | 68.67 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 19.03 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 4.15 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.06 Other | | 0.07451 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484178 -3019.763 -3019.763 -8043.7775 1928.3011 -1593.8112 -24465.822 -3019.763 0 484200 -3019.8845 -3019.8845 673.49273 87.050339 2013.6425 -80.21463 -3019.8845 0 484300 -3019.9015 -3019.9015 58.603039 222.28947 83.085678 -129.56603 -3019.9015 0 484400 -3019.9027 -3019.9027 -100.71355 15.697672 -180.04457 -137.79374 -3019.9027 0 484500 -3019.9028 -3019.9028 -22.125207 2.7557856 1.3442722 -70.475678 -3019.9028 0 484600 -3019.9028 -3019.9028 29.588736 46.038326 23.261267 19.466613 -3019.9028 0 484700 -3019.9028 -3019.9028 -3.8939114 -6.9423217 1.6673968 -6.4068093 -3019.9028 0 484800 -3019.9028 -3019.9028 -0.92024639 0.38980422 -1.8451526 -1.3053908 -3019.9028 0 484900 -3019.9028 -3019.9028 -0.78884812 -0.65735242 -0.96282544 -0.7463665 -3019.9028 0 485000 -3019.9028 -3019.9028 -8.9137626e-07 -0.00044909059 -0.00032307302 0.00076948948 -3019.9028 0 485100 -3019.9028 -3019.9028 6.1610336e-06 -1.3639594e-05 1.4121953e-05 1.8000742e-05 -3019.9028 0 485172 -3019.9028 -3019.9028 5.5536499e-08 1.5870945e-08 4.476919e-08 1.0596936e-07 -3019.9028 0 Loop time of 1.60045 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.76301571 -3019.9027846 -3019.9027846 Force two-norm initial, final = 24.3734 1.25746e-10 Force max component initial, final = 23.2586 1.00743e-10 Final line search alpha, max atom move = 1 1.00743e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 68.84 Neigh | 0.30419 | 0.30419 | 0.30419 | 0.0 | 19.01 Comm | 0.066194 | 0.066194 | 0.066194 | 0.0 | 4.14 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1273 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 326 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 : 485172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485172 -3021.497 -3021.497 -8618.9944 1818.9176 -1629.3103 -26046.591 -3021.497 0 485200 -3021.6455 -3021.6455 -1967.4678 -2071.8253 -2040.5676 -1790.0105 -3021.6455 0 485300 -3021.6591 -3021.6591 -38.152026 -10.428785 -16.992594 -87.034699 -3021.6591 0 485400 -3021.6592 -3021.6592 12.570478 28.419024 0.31735512 8.9750558 -3021.6592 0 485500 -3021.6592 -3021.6592 -21.745708 -3.6342344 -16.294125 -45.308765 -3021.6592 0 485600 -3021.6592 -3021.6592 -2.8421568 -2.6466399 -3.5962356 -2.2835949 -3021.6592 0 485700 -3021.6592 -3021.6592 -1.0791494 -2.307649 -0.2347466 -0.69505276 -3021.6592 0 485800 -3021.6592 -3021.6592 -0.49233664 -0.1716872 -0.70286124 -0.6024615 -3021.6592 0 485803 -3021.6592 -3021.6592 -0.55020351 -0.40762026 -0.56985207 -0.67313821 -3021.6592 0 Loop time of 1.09743 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.49700499 -3021.65922908 -3021.65922908 Force two-norm initial, final = 25.9472 0.00098085 Force max component initial, final = 24.7504 0.00063967 Final line search alpha, max atom move = 1 0.00063967 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72215 | 0.72215 | 0.72215 | 0.0 | 65.80 Neigh | 0.24183 | 0.24183 | 0.24183 | 0.0 | 22.04 Comm | 0.046781 | 0.046781 | 0.046781 | 0.0 | 4.26 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.06 Other | | 0.08587 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 240 Dangerous builds = 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 : 485803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485803 -3023.2976 -3023.2976 -8673.5099 1578.2936 -1491.9371 -26106.886 -3023.2976 0 485900 -3023.4623 -3023.4623 -726.53702 187.65852 -1416.4895 -950.78012 -3023.4623 0 486000 -3023.4635 -3023.4635 19.830496 25.102439 34.537614 -0.14856479 -3023.4635 0 486100 -3023.4635 -3023.4635 -10.78333 -17.693218 -13.00191 -1.654863 -3023.4635 0 486200 -3023.4635 -3023.4635 -1.1308694 2.5491948 -0.31926764 -5.6225352 -3023.4635 0 486300 -3023.4635 -3023.4635 0.39141132 0.60438249 -0.14567464 0.71552611 -3023.4635 0 486400 -3023.4635 -3023.4635 0.30242265 -0.20145538 -0.19024544 1.2989688 -3023.4635 0 486470 -3023.4635 -3023.4635 0.17251808 0.39652024 0.12346168 -0.0024276918 -3023.4635 0 Loop time of 1.0793 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.29763241 -3023.46351968 -3023.46351968 Force two-norm initial, final = 26.0048 0.000506385 Force max component initial, final = 24.7963 0.000376398 Final line search alpha, max atom move = 1 0.000376398 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73996 | 0.73996 | 0.73996 | 0.0 | 68.56 Neigh | 0.20678 | 0.20678 | 0.20678 | 0.0 | 19.16 Comm | 0.045161 | 0.045161 | 0.045161 | 0.0 | 4.18 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.06 Other | | 0.08665 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 486470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486470 -3024.997 -3024.997 -8067.2928 1034.3431 -1256.5089 -23979.713 -3024.997 0 486500 -3025.1248 -3025.1248 698.77486 196.51537 1447.2887 452.5205 -3025.1248 0 486600 -3025.1374 -3025.1374 -392.56973 105.09451 -845.50711 -437.29659 -3025.1374 0 486700 -3025.1376 -3025.1376 -45.878169 12.946032 -21.436152 -129.14439 -3025.1376 0 486800 -3025.1376 -3025.1376 -16.701758 -17.757342 -8.6334996 -23.714433 -3025.1376 0 486900 -3025.1376 -3025.1376 -4.0820745 -3.7271452 -2.9705896 -5.5484888 -3025.1376 0 487000 -3025.1376 -3025.1376 -0.13983991 -3.3426657 1.6796989 1.2434471 -3025.1376 0 487100 -3025.1376 -3025.1376 -0.87557322 -0.40612351 -1.4328766 -0.78771955 -3025.1376 0 487200 -3025.1376 -3025.1376 0.22240575 0.14498258 0.20387559 0.31835908 -3025.1376 0 487300 -3025.1376 -3025.1376 -0.1206198 0.042550409 -0.12529819 -0.27911163 -3025.1376 0 487400 -3025.1376 -3025.1376 -0.017238147 -0.06619752 -0.10416654 0.11864962 -3025.1376 0 487500 -3025.1376 -3025.1376 -0.002160509 -0.023175829 0.035517519 -0.018823217 -3025.1376 0 487600 -3025.1376 -3025.1376 4.6451183e-06 -0.00012210583 2.9730384e-05 0.0001063108 -3025.1376 0 487700 -3025.1376 -3025.1376 5.9328348e-07 4.3466427e-07 -3.7135787e-08 1.382322e-06 -3025.1376 0 487741 -3025.1376 -3025.1376 2.6300718e-07 5.7132398e-08 1.7873756e-08 7.1401537e-07 -3025.1376 0 Loop time of 1.86181 on 1 procs for 1271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.99701306 -3025.13760557 -3025.13760557 Force two-norm initial, final = 23.8692 7.48778e-10 Force max component initial, final = 22.7657 6.77921e-10 Final line search alpha, max atom move = 1 6.77921e-10 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.405 | 1.405 | 1.405 | 0.0 | 75.46 Neigh | 0.22162 | 0.22162 | 0.22162 | 0.0 | 11.90 Comm | 0.073493 | 0.073493 | 0.073493 | 0.0 | 3.95 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.06 Other | | 0.1603 | | | 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: 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 = 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 : 487741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487741 -3026.3483 -3026.3483 -6378.5538 243.22372 -798.29672 -18580.588 -3026.3483 0 487800 -3026.4277 -3026.4277 -679.53633 -124.98174 21.562912 -1935.1902 -3026.4277 0 487900 -3026.4318 -3026.4318 -6.9846183 -39.907959 105.01061 -86.056504 -3026.4318 0 488000 -3026.432 -3026.432 4.654167 3.6811428 3.0311743 7.250184 -3026.432 0 488100 -3026.4321 -3026.4321 -1.5267233 2.0808928 -2.3738522 -4.2872106 -3026.4321 0 488169 -3026.4321 -3026.4321 -0.096994986 -0.19091133 -0.042258768 -0.05781486 -3026.4321 0 Loop time of 0.759007 on 1 procs for 428 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.34832869 -3026.43205031 -3026.43205031 Force two-norm initial, final = 18.4836 0.000412851 Force max component initial, final = 17.6328 0.0001811 Final line search alpha, max atom move = 1 0.0001811 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46776 | 0.46776 | 0.46776 | 0.0 | 61.63 Neigh | 0.20349 | 0.20349 | 0.20349 | 0.0 | 26.81 Comm | 0.033292 | 0.033292 | 0.033292 | 0.0 | 4.39 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.05 Other | | 0.05401 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 488169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488169 -3027.0657 -3027.0657 -3269.1307 -438.44957 161.23211 -9530.1746 -3027.0657 0 488200 -3027.0854 -3027.0854 -1368.543 -481.97716 -1775.1051 -1848.5466 -3027.0854 0 488300 -3027.0873 -3027.0873 -52.850772 -85.331031 -79.677412 6.4561258 -3027.0873 0 488400 -3027.0873 -3027.0873 10.447538 20.847357 9.5805264 0.91472901 -3027.0873 0 488500 -3027.0873 -3027.0873 -1.020253 -13.756681 13.447163 -2.751241 -3027.0873 0 488553 -3027.0873 -3027.0873 -0.10964647 0.69925862 1.5421658 -2.5703638 -3027.0873 0 Loop time of 0.682698 on 1 procs for 384 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.06574445 -3027.08729437 -3027.08729437 Force two-norm initial, final = 9.48999 0.0030663 Force max component initial, final = 9.04136 0.00243862 Final line search alpha, max atom move = 1 0.00243862 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42904 | 0.42904 | 0.42904 | 0.0 | 62.84 Neigh | 0.17366 | 0.17366 | 0.17366 | 0.0 | 25.44 Comm | 0.029533 | 0.029533 | 0.029533 | 0.0 | 4.33 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.05 Other | | 0.05003 | | | 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 188 Dangerous builds = 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 : 488553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488553 -3026.9593 -3026.9593 618.50047 -1362.852 1252.2889 1966.0645 -3026.9593 0 488600 -3026.9602 -3026.9602 211.35447 153.64623 187.52049 292.89671 -3026.9602 0 488700 -3026.9603 -3026.9603 0.3158106 2.6865849 2.1344546 -3.8736077 -3026.9603 0 488800 -3026.9603 -3026.9603 -2.3017228 -3.5461957 -1.1929134 -2.1660592 -3026.9603 0 488900 -3026.9603 -3026.9603 -0.086328375 -0.10297193 -0.017565198 -0.138448 -3026.9603 0 489000 -3026.9603 -3026.9603 0.18227954 0.11745262 0.18170807 0.24767792 -3026.9603 0 489100 -3026.9603 -3026.9603 0.0011453912 0.00024048713 -0.001207908 0.0044035945 -3026.9603 0 489200 -3026.9603 -3026.9603 0.0005919644 0.00042317607 0.00048520172 0.0008675154 -3026.9603 0 489300 -3026.9603 -3026.9603 4.5433038e-05 -0.00013633352 0.00023765935 3.4973288e-05 -3026.9603 0 489330 -3026.9603 -3026.9603 3.2242931e-08 -2.2657037e-07 1.7499123e-07 1.4830793e-07 -3026.9603 0 Loop time of 1.09999 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.95932456 -3026.96025361 -3026.96025361 Force two-norm initial, final = 2.62709 4.99782e-10 Force max component initial, final = 1.86495 2.14935e-10 Final line search alpha, max atom move = 1 2.14935e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86199 | 0.86199 | 0.86199 | 0.0 | 78.36 Neigh | 0.096555 | 0.096555 | 0.096555 | 0.0 | 8.78 Comm | 0.042359 | 0.042359 | 0.042359 | 0.0 | 3.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.07 Other | | 0.09817 | | | 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: 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 = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489330 -3026.0746 -3026.0746 4378.5595 -2391.3655 2292.8447 13234.199 -3026.0746 0 489400 -3026.1116 -3026.1116 164.34486 16.180979 275.86739 200.98621 -3026.1116 0 489500 -3026.113 -3026.113 -8.9326612 -23.42575 -2.6292823 -0.74295183 -3026.113 0 489600 -3026.113 -3026.113 -4.6485734 -6.1170469 -7.1492664 -0.67940699 -3026.113 0 489700 -3026.113 -3026.113 -0.43749412 2.2283156 0.6150737 -4.1558717 -3026.113 0 489800 -3026.113 -3026.113 0.62186218 2.286682 0.90913198 -1.3302275 -3026.113 0 489900 -3026.113 -3026.113 0.31995148 0.26964257 0.58382454 0.10638733 -3026.113 0 490000 -3026.113 -3026.113 0.00036101945 -0.0007382517 -0.0097200272 0.011541337 -3026.113 0 490050 -3026.113 -3026.113 8.7859049e-07 -1.4739194e-05 1.080312e-05 6.5718449e-06 -3026.113 0 Loop time of 1.14541 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.07458669 -3026.11296652 -3026.11296652 Force two-norm initial, final = 13.5436 1.71253e-07 Force max component initial, final = 12.5539 3.76387e-08 Final line search alpha, max atom move = 1 3.76387e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80953 | 0.80953 | 0.80953 | 0.0 | 70.68 Neigh | 0.19282 | 0.19282 | 0.19282 | 0.0 | 16.83 Comm | 0.047415 | 0.047415 | 0.047415 | 0.0 | 4.14 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.09479 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 203 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490050 -3024.6719 -3024.6719 7604.1912 -2561.3851 3101.7752 22272.183 -3024.6719 0 490100 -3024.7685 -3024.7685 -193.62669 136.81296 -589.28289 -128.41015 -3024.7685 0 490200 -3024.7719 -3024.7719 -13.494787 -21.857089 -74.800821 56.17355 -3024.7719 0 490300 -3024.7719 -3024.7719 18.581924 62.457424 -66.933296 60.221643 -3024.7719 0 490400 -3024.7719 -3024.7719 20.25276 27.484059 25.869208 7.4050115 -3024.7719 0 490500 -3024.7719 -3024.7719 0.73372118 0.0058093622 1.692414 0.50294014 -3024.7719 0 490600 -3024.7719 -3024.7719 0.27692666 0.010513396 -0.2584017 1.0786683 -3024.7719 0 490686 -3024.7719 -3024.7719 -0.14288477 -0.23359662 -0.16388887 -0.031168821 -3024.7719 0 Loop time of 1.02156 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.67190426 -3024.7719425 -3024.7719425 Force two-norm initial, final = 22.4483 0.000338609 Force max component initial, final = 21.1312 0.000221733 Final line search alpha, max atom move = 1 0.000221733 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69403 | 0.69403 | 0.69403 | 0.0 | 67.94 Neigh | 0.20287 | 0.20287 | 0.20287 | 0.0 | 19.86 Comm | 0.043017 | 0.043017 | 0.043017 | 0.0 | 4.21 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.08089 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 490686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490686 -3023.057 -3023.057 8979.0447 -3000.936 3272.9935 26665.077 -3023.057 0 490700 -3023.1707 -3023.1707 -1695.8267 1312.4846 -2501.996 -3897.9687 -3023.1707 0 490800 -3023.1968 -3023.1968 -310.62383 -96.8806 -417.03291 -417.95799 -3023.1968 0 490900 -3023.1971 -3023.1971 -30.889732 -88.990793 29.526386 -33.20479 -3023.1971 0 491000 -3023.1971 -3023.1971 -0.94471626 -1.284844 1.360305 -2.9096098 -3023.1971 0 491100 -3023.1971 -3023.1971 1.0738149 0.55669522 5.7022413 -3.0374918 -3023.1971 0 491200 -3023.1971 -3023.1971 -0.41845665 -0.48514718 -1.1631277 0.39290494 -3023.1971 0 491300 -3023.1971 -3023.1971 0.019793675 -0.0023782267 0.030464558 0.031294695 -3023.1971 0 491400 -3023.1971 -3023.1971 0.0002276644 0.00024648003 0.0002278987 0.00020861446 -3023.1971 0 491500 -3023.1971 -3023.1971 6.6738064e-08 4.3957848e-06 3.2318483e-06 -7.4274189e-06 -3023.1971 0 491600 -3023.1971 -3023.1971 -2.6452812e-07 -3.6945007e-07 -3.8319312e-07 -4.0941182e-08 -3023.1971 0 491612 -3023.1971 -3023.1971 2.0464773e-08 -2.7268829e-08 2.178062e-08 6.6882529e-08 -3023.1971 0 Loop time of 1.41676 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.05704693 -3023.19713952 -3023.19713952 Force two-norm initial, final = 26.823 8.47982e-11 Force max component initial, final = 25.307 6.3472e-11 Final line search alpha, max atom move = 1 6.3472e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 73.28 Neigh | 0.20052 | 0.20052 | 0.20052 | 0.0 | 14.15 Comm | 0.056867 | 0.056867 | 0.056867 | 0.0 | 4.01 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.1202 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 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 : 491612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491612 -3022.1701 -3022.1701 5490.1557 1221.8237 -868.14561 16116.789 -3022.1701 0 491700 -3022.2223 -3022.2223 334.10527 987.98811 410.34424 -396.01655 -3022.2223 0 491800 -3022.2227 -3022.2227 0.72870978 -1.3363315 3.6264262 -0.10396532 -3022.2227 0 491900 -3022.2227 -3022.2227 -14.331104 -7.3732605 -1.013903 -34.60615 -3022.2227 0 492000 -3022.2227 -3022.2227 4.2180577 8.3167121 6.2342889 -1.8968281 -3022.2227 0 492100 -3022.2227 -3022.2227 -0.17867772 -0.19524127 0.35776068 -0.69855257 -3022.2227 0 492200 -3022.2227 -3022.2227 -0.14270586 -0.17829007 -0.22984225 -0.019985245 -3022.2227 0 492237 -3022.2227 -3022.2227 0.08573979 0.1294734 0.13524729 -0.0075013274 -3022.2227 0 Loop time of 1.08488 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.17013182 -3022.22272958 -3022.22272958 Force two-norm initial, final = 16.0695 0.000326444 Force max component initial, final = 15.3018 0.000128444 Final line search alpha, max atom move = 1 0.000128444 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73623 | 0.73623 | 0.73623 | 0.0 | 67.86 Neigh | 0.21291 | 0.21291 | 0.21291 | 0.0 | 19.62 Comm | 0.045482 | 0.045482 | 0.045482 | 0.0 | 4.19 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.08947 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 218 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492237 -3020.4135 -3020.4135 9477.0811 -2969.2824 2626.6741 28773.852 -3020.4135 0 492300 -3020.5687 -3020.5687 58.461275 260.85809 -93.44723 7.9729648 -3020.5687 0 492400 -3020.5725 -3020.5725 -16.587606 -24.362931 -11.442029 -13.957859 -3020.5725 0 492500 -3020.5726 -3020.5726 20.446866 -22.053561 53.052893 30.341265 -3020.5726 0 492600 -3020.5726 -3020.5726 0.092370444 -16.446598 13.173364 3.5503453 -3020.5726 0 492700 -3020.5726 -3020.5726 1.5018368 -0.23633814 2.2389471 2.5029015 -3020.5726 0 492800 -3020.5726 -3020.5726 4.4604677 0.67161317 3.4872019 9.2225879 -3020.5726 0 492900 -3020.5726 -3020.5726 -0.14423821 -0.27601953 -0.061581607 -0.095113487 -3020.5726 0 493000 -3020.5726 -3020.5726 -0.02871361 0.0074315815 -0.05701015 -0.036562262 -3020.5726 0 493100 -3020.5726 -3020.5726 -0.0040986778 -0.0088450405 -0.0029470918 -0.0005039011 -3020.5726 0 493200 -3020.5726 -3020.5726 0.0018609257 -0.0059332659 0.0035560109 0.0079600322 -3020.5726 0 493300 -3020.5726 -3020.5726 0.0013245313 0.0010394348 0.0016683248 0.0012658342 -3020.5726 0 493400 -3020.5726 -3020.5726 2.7663823e-07 -1.35564e-06 1.5692449e-07 2.0286302e-06 -3020.5726 0 493465 -3020.5726 -3020.5726 -4.1881893e-08 -1.6361517e-07 6.4273052e-08 -2.6303565e-08 -3020.5726 0 Loop time of 1.97594 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.41350814 -3020.57260121 -3020.57260121 Force two-norm initial, final = 28.8216 2.49293e-10 Force max component initial, final = 27.3255 1.55463e-10 Final line search alpha, max atom move = 1 1.55463e-10 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4407 | 1.4407 | 1.4407 | 0.0 | 72.91 Neigh | 0.27942 | 0.27942 | 0.27942 | 0.0 | 14.14 Comm | 0.080846 | 0.080846 | 0.080846 | 0.0 | 4.09 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.02 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.06 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: 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 = 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 : 493465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493465 -3018.9329 -3018.9329 8868.4456 -2661.6121 2370.18 26896.769 -3018.9329 0 493500 -3019.0625 -3019.0625 2101.9048 -953.49791 2752.1989 4507.0134 -3019.0625 0 493600 -3019.0688 -3019.0688 -115.52359 -195.57933 -172.88545 21.894021 -3019.0688 0 493700 -3019.0689 -3019.0689 97.28882 60.084891 78.409149 153.37242 -3019.0689 0 493800 -3019.0689 -3019.0689 -9.9321259 -19.091742 -15.01464 4.3100041 -3019.0689 0 493900 -3019.0689 -3019.0689 1.8693078 5.7507862 0.34343095 -0.48629365 -3019.0689 0 494000 -3019.0689 -3019.0689 -0.10501467 0.81830515 0.44845989 -1.581809 -3019.0689 0 494100 -3019.0689 -3019.0689 0.021087596 0.058156304 0.012392901 -0.0072864173 -3019.0689 0 494200 -3019.0689 -3019.0689 3.031219e-05 0.00077143397 -5.4112222e-05 -0.00062638518 -3019.0689 0 494300 -3019.0689 -3019.0689 6.5128124e-07 9.5691516e-07 9.3353217e-08 9.0357535e-07 -3019.0689 0 494400 -3019.0689 -3019.0689 -7.3315298e-08 -1.0894994e-08 -4.3947653e-08 -1.6510325e-07 -3019.0689 0 Loop time of 1.57294 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.93288204 -3019.06894525 -3019.06894525 Force two-norm initial, final = 26.8915 1.8014e-10 Force max component initial, final = 25.5537 1.56854e-10 Final line search alpha, max atom move = 1 1.56854e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 69.30 Neigh | 0.28547 | 0.28547 | 0.28547 | 0.0 | 18.15 Comm | 0.065118 | 0.065118 | 0.065118 | 0.0 | 4.14 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1312 | | | 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: 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 = 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 : 494400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494400 -3017.6637 -3017.6637 7694.9469 -2371.5401 2043.2513 23413.13 -3017.6637 0 494500 -3017.7656 -3017.7656 -361.64534 -385.74066 -257.10967 -442.08568 -3017.7656 0 494600 -3017.7675 -3017.7675 -0.35846154 -5.979224 -4.2043993 9.1082387 -3017.7675 0 494700 -3017.7675 -3017.7675 13.918142 -19.238802 40.563946 20.429281 -3017.7675 0 494800 -3017.7675 -3017.7675 -5.1180413 -5.2923669 -5.6603633 -4.4013937 -3017.7675 0 494900 -3017.7675 -3017.7675 0.35506332 1.0520449 -0.52540144 0.5385465 -3017.7675 0 495000 -3017.7675 -3017.7675 0.11687769 -0.06805272 0.29986657 0.1188192 -3017.7675 0 495100 -3017.7675 -3017.7675 -0.62589218 0.058771519 -1.3307523 -0.60569571 -3017.7675 0 495200 -3017.7675 -3017.7675 0.07525716 0.081916515 0.068753925 0.075101039 -3017.7675 0 495300 -3017.7675 -3017.7675 0.00053815954 0.013099991 -0.0035543754 -0.0079311369 -3017.7675 0 495400 -3017.7675 -3017.7675 -0.0014001559 -0.00068301288 -0.0018388791 -0.0016785758 -3017.7675 0 495500 -3017.7675 -3017.7675 -1.259397e-08 -1.6193766e-06 -6.2585258e-07 2.2074473e-06 -3017.7675 0 495560 -3017.7675 -3017.7675 -3.7783686e-08 -1.6472305e-07 2.4479822e-08 2.689217e-08 -3017.7675 0 Loop time of 2.11701 on 1 procs for 1160 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 = -3017.66372142 -3017.76747643 -3017.76747643 Force two-norm initial, final = 23.4067 1.77257e-10 Force max component initial, final = 22.253 1.56627e-10 Final line search alpha, max atom move = 1 1.56627e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 73.24 Neigh | 0.27805 | 0.27805 | 0.27805 | 0.0 | 13.13 Comm | 0.083554 | 0.083554 | 0.083554 | 0.0 | 3.95 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.06 Other | | 0.2034 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 233 Dangerous builds = 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 : 495560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495560 -3016.6234 -3016.6234 6263.8724 -2176.4747 1612.1418 19355.95 -3016.6234 0 495600 -3016.691 -3016.691 208.13749 487.99688 -13.65145 150.06705 -3016.691 0 495700 -3016.6948 -3016.6948 69.195795 82.387719 176.46566 -51.265993 -3016.6948 0 495800 -3016.6949 -3016.6949 2.9697194 0.62474169 -6.4385707 14.722987 -3016.6949 0 495900 -3016.6949 -3016.6949 -3.1710466 8.1086348 -10.442491 -7.1792835 -3016.6949 0 496000 -3016.6949 -3016.6949 1.644381 2.0038917 1.2937399 1.6355116 -3016.6949 0 496100 -3016.6949 -3016.6949 0.3917087 1.9934662 -1.3651768 0.54683669 -3016.6949 0 496110 -3016.6949 -3016.6949 0.60842596 2.2345412 -0.56929022 0.16002688 -3016.6949 0 Loop time of 1.03403 on 1 procs for 550 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 = -3016.62344808 -3016.69490677 -3016.69490677 Force two-norm initial, final = 19.3596 0.00221215 Force max component initial, final = 18.4035 0.00212533 Final line search alpha, max atom move = 1 0.00212533 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66818 | 0.66818 | 0.66818 | 0.0 | 64.62 Neigh | 0.23927 | 0.23927 | 0.23927 | 0.0 | 23.14 Comm | 0.04436 | 0.04436 | 0.04436 | 0.0 | 4.29 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.05 Other | | 0.08154 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 235 Dangerous builds = 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 : 496110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496110 -3015.8168 -3015.8168 4977.5352 -1696.6625 1290.2224 15339.046 -3015.8168 0 496200 -3015.8605 -3015.8605 -209.16757 -149.68188 -395.57064 -82.250189 -3015.8605 0 496300 -3015.8611 -3015.8611 12.246998 -5.4475689 29.307905 12.880658 -3015.8611 0 496400 -3015.8611 -3015.8611 -6.3557196 -14.734433 -16.252358 11.919632 -3015.8611 0 496500 -3015.8611 -3015.8611 0.83459093 1.5376777 6.2460995 -5.2800044 -3015.8611 0 496592 -3015.8611 -3015.8611 0.018416191 0.21300745 -0.18318775 0.025428869 -3015.8611 0 Loop time of 0.929232 on 1 procs for 482 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 = -3015.81684443 -3015.86107078 -3015.86107078 Force two-norm initial, final = 15.3166 0.000293618 Force max component initial, final = 14.5887 0.000202644 Final line search alpha, max atom move = 1 0.000202644 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63008 | 0.63008 | 0.63008 | 0.0 | 67.81 Neigh | 0.18584 | 0.18584 | 0.18584 | 0.0 | 20.00 Comm | 0.037832 | 0.037832 | 0.037832 | 0.0 | 4.07 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.05 Other | | 0.0749 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 187 Dangerous builds = 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 : 496592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496592 -3015.2431 -3015.2431 3378.7594 -1413.9946 862.95574 10687.317 -3015.2431 0 496600 -3015.258 -3015.258 -2352.9142 -1705.1401 -4569.1365 -784.46598 -3015.258 0 496700 -3015.2653 -3015.2653 -73.77137 -215.30403 2.6964948 -8.7065703 -3015.2653 0 496800 -3015.2654 -3015.2654 4.9378083 23.782151 -4.9968792 -3.9718471 -3015.2654 0 496900 -3015.2654 -3015.2654 4.2647198 1.0816045 8.3945861 3.3179687 -3015.2654 0 497000 -3015.2654 -3015.2654 -0.1790911 -0.5482897 1.0937021 -1.0826857 -3015.2654 0 497100 -3015.2654 -3015.2654 0.1489098 1.3663737 -0.59038317 -0.32926115 -3015.2654 0 497200 -3015.2654 -3015.2654 -0.037504945 -0.074819986 -0.0013674001 -0.03632745 -3015.2654 0 497300 -3015.2654 -3015.2654 -2.0334842e-05 0.0002849465 -0.00012204343 -0.0002239076 -3015.2654 0 497400 -3015.2654 -3015.2654 2.3147747e-07 -6.7565473e-07 3.4520426e-06 -2.0819555e-06 -3015.2654 0 497500 -3015.2654 -3015.2654 3.3805406e-07 3.4476275e-07 1.8873924e-07 4.806602e-07 -3015.2654 0 497530 -3015.2654 -3015.2654 -2.6791248e-08 1.9415673e-07 -2.5637706e-07 -1.8153409e-08 -3015.2654 0 Loop time of 1.60198 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.24305354 -3015.2654359 -3015.2654359 Force two-norm initial, final = 10.7071 3.50948e-10 Force max component initial, final = 10.167 2.43935e-10 Final line search alpha, max atom move = 1 2.43935e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 72.74 Neigh | 0.22342 | 0.22342 | 0.22342 | 0.0 | 13.95 Comm | 0.064285 | 0.064285 | 0.064285 | 0.0 | 4.01 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.06 Other | | 0.1477 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497530 -3014.8995 -3014.8995 2165.9635 -596.26348 564.34547 6529.8086 -3014.8995 0 497600 -3014.9075 -3014.9075 537.11959 229.90076 379.88166 1001.5763 -3014.9075 0 497700 -3014.9077 -3014.9077 -7.7296437 -10.509896 -11.806378 -0.87265715 -3014.9077 0 497800 -3014.9078 -3014.9078 2.2263421 4.3703002 4.8024442 -2.493718 -3014.9078 0 497900 -3014.9078 -3014.9078 2.3902769 0.87063931 4.0834768 2.2167147 -3014.9078 0 498000 -3014.9078 -3014.9078 1.5566481 2.0472322 0.5783075 2.0444045 -3014.9078 0 498100 -3014.9078 -3014.9078 -0.19682648 0.2589436 -0.63875481 -0.21066822 -3014.9078 0 498200 -3014.9078 -3014.9078 -0.3394666 0.62895702 -0.1936632 -1.4536936 -3014.9078 0 498300 -3014.9078 -3014.9078 -0.078248766 0.059438121 -0.33667534 0.042490918 -3014.9078 0 498400 -3014.9078 -3014.9078 -0.0013163105 0.015367428 0.017891406 -0.037207766 -3014.9078 0 498500 -3014.9078 -3014.9078 0.00081885197 0.00054356275 -0.00060782415 0.0025208173 -3014.9078 0 498600 -3014.9078 -3014.9078 9.8843512e-07 -1.0856317e-05 -7.014603e-05 8.3967653e-05 -3014.9078 0 498686 -3014.9078 -3014.9078 -8.458774e-08 -1.0511688e-07 -7.0251866e-08 -7.8394479e-08 -3014.9078 0 Loop time of 1.81748 on 1 procs for 1156 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 = -3014.89946326 -3014.90775407 -3014.90775407 Force two-norm initial, final = 6.50906 1.73976e-10 Force max component initial, final = 6.21302 1.00029e-10 Final line search alpha, max atom move = 1 1.00029e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 76.49 Neigh | 0.17964 | 0.17964 | 0.17964 | 0.0 | 9.88 Comm | 0.074907 | 0.074907 | 0.074907 | 0.0 | 4.12 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.07 Other | | 0.1712 | | | 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: 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 = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498686 -3014.7832 -3014.7832 732.86123 -267.86774 235.1249 2231.3265 -3014.7832 0 498700 -3014.784 -3014.784 -38.701855 115.4472 -106.1259 -125.42687 -3014.784 0 498800 -3014.7842 -3014.7842 5.4786172 4.4090151 -2.363788 14.390624 -3014.7842 0 498900 -3014.7842 -3014.7842 -4.1337551 -6.7869723 -3.9718246 -1.6424685 -3014.7842 0 499000 -3014.7842 -3014.7842 0.31718258 -0.64223561 2.3530083 -0.75922491 -3014.7842 0 499100 -3014.7842 -3014.7842 -0.88502149 -1.8656884 -1.8862756 1.0968996 -3014.7842 0 499200 -3014.7842 -3014.7842 -0.13632067 -0.37161502 -0.1097253 0.07237829 -3014.7842 0 499300 -3014.7842 -3014.7842 -0.055272087 -0.11914331 -0.051825363 0.005152417 -3014.7842 0 499400 -3014.7842 -3014.7842 0.010484917 -0.027285 -0.012316822 0.071056573 -3014.7842 0 499500 -3014.7842 -3014.7842 -0.0068083597 -0.01405802 -0.00034186971 -0.006025189 -3014.7842 0 499600 -3014.7842 -3014.7842 -8.19216e-05 -0.00023008964 -0.00015342042 0.00013774526 -3014.7842 0 499700 -3014.7842 -3014.7842 6.8260977e-08 -1.7523139e-07 3.652891e-07 1.4725215e-08 -3014.7842 0 499800 -3014.7842 -3014.7842 -9.5362265e-10 -2.0448889e-08 3.5960415e-08 -1.8372393e-08 -3014.7842 0 499807 -3014.7842 -3014.7842 1.7211987e-07 2.8167403e-07 4.4694112e-08 1.8999148e-07 -3014.7842 0 Loop time of 1.71629 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.78323581 -3014.78422764 -3014.78422764 Force two-norm initial, final = 2.23446 3.27451e-10 Force max component initial, final = 2.12331 2.6805e-10 Final line search alpha, max atom move = 1 2.6805e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3687 | 1.3687 | 1.3687 | 0.0 | 79.75 Neigh | 0.1193 | 0.1193 | 0.1193 | 0.0 | 6.95 Comm | 0.064249 | 0.064249 | 0.064249 | 0.0 | 3.74 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.07 Other | | 0.1626 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 112 Dangerous builds = 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 : 499807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499807 -3014.8946 -3014.8946 -667.10841 197.81663 -177.40093 -2021.7409 -3014.8946 0 499900 -3014.8954 -3014.8954 10.708656 43.852731 -22.30924 10.582478 -3014.8954 0 500000 -3014.8954 -3014.8954 1.0797403 -1.3020335 3.4284593 1.112795 -3014.8954 0 500100 -3014.8954 -3014.8954 -0.57935837 -1.2895532 0.7518704 -1.2003923 -3014.8954 0 500200 -3014.8954 -3014.8954 -0.014599544 -0.0065512807 -0.007186963 -0.030060387 -3014.8954 0 500300 -3014.8954 -3014.8954 -0.00016646917 -0.00024005284 -0.00021983351 -3.9521157e-05 -3014.8954 0 500400 -3014.8954 -3014.8954 2.0219172e-06 3.1057359e-06 2.7047947e-06 2.5522097e-07 -3014.8954 0 500434 -3014.8954 -3014.8954 -1.0631621e-07 -8.8156604e-08 -1.3307184e-07 -9.7720193e-08 -3014.8954 0 Loop time of 1.0699 on 1 procs for 627 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 = -3014.89464343 -3014.89541905 -3014.89541905 Force two-norm initial, final = 2.01036 2.18048e-10 Force max component initial, final = 1.92395 1.26631e-10 Final line search alpha, max atom move = 1 1.26631e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80744 | 0.80744 | 0.80744 | 0.0 | 75.47 Neigh | 0.12317 | 0.12317 | 0.12317 | 0.0 | 11.51 Comm | 0.041588 | 0.041588 | 0.041588 | 0.0 | 3.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.0969 | | | 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: 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 = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500434 -3015.2336 -3015.2336 -1851.0418 799.58468 -474.22197 -5878.4882 -3015.2336 0 500500 -3015.2407 -3015.2407 -110.5471 -417.11662 -137.83747 223.3128 -3015.2407 0 500600 -3015.2409 -3015.2409 -8.4346254 21.26765 -12.756174 -33.815352 -3015.2409 0 500700 -3015.2409 -3015.2409 -2.0248775 -1.9966664 -3.5047883 -0.57317797 -3015.2409 0 500800 -3015.2409 -3015.2409 0.38364473 1.7514565 0.019288152 -0.61981048 -3015.2409 0 500835 -3015.2409 -3015.2409 -0.80152285 -1.5153343 -0.28567364 -0.60356063 -3015.2409 0 Loop time of 0.730848 on 1 procs for 401 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.23362808 -3015.24086963 -3015.24086963 Force two-norm initial, final = 5.89053 0.00231472 Force max component initial, final = 5.59394 0.00144182 Final line search alpha, max atom move = 1 0.00144182 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49528 | 0.49528 | 0.49528 | 0.0 | 67.77 Neigh | 0.14503 | 0.14503 | 0.14503 | 0.0 | 19.84 Comm | 0.029634 | 0.029634 | 0.029634 | 0.0 | 4.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.05 Other | | 0.06043 | | | 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: 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 = 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 : 500835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500835 -3015.802 -3015.802 -3207.7598 1149.1972 -878.40701 -9894.0696 -3015.802 0 500900 -3015.8219 -3015.8219 598.817 -168.0552 954.73905 1009.7672 -3015.8219 0 501000 -3015.8225 -3015.8225 -33.852427 -74.175757 55.259379 -82.640903 -3015.8225 0 501100 -3015.8225 -3015.8225 -7.7434691 3.4214713 -30.02892 3.3770417 -3015.8225 0 501200 -3015.8225 -3015.8225 7.0041118 4.2182806 6.7528319 10.041223 -3015.8225 0 501300 -3015.8225 -3015.8225 -0.45053367 -0.19222356 -0.88797479 -0.27140267 -3015.8225 0 501400 -3015.8225 -3015.8225 -0.064273339 -0.07656047 -0.032102183 -0.084157363 -3015.8225 0 501500 -3015.8225 -3015.8225 0.0076072847 0.074555556 -0.041289537 -0.010444165 -3015.8225 0 501600 -3015.8225 -3015.8225 -0.013232767 -0.054951928 0.011024155 0.0042294705 -3015.8225 0 501700 -3015.8225 -3015.8225 -1.4573891e-06 -2.0237791e-05 -5.2905264e-06 2.115615e-05 -3015.8225 0 501800 -3015.8225 -3015.8225 -3.3273386e-07 -1.2952184e-06 -3.0239572e-07 5.9941251e-07 -3015.8225 0 501823 -3015.8225 -3015.8225 4.0386417e-08 1.381813e-08 -1.8538264e-08 1.2587938e-07 -3015.8225 0 Loop time of 1.61839 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.80202562 -3015.82254932 -3015.82254932 Force two-norm initial, final = 9.88872 4.41972e-10 Force max component initial, final = 9.41419 1.19774e-10 Final line search alpha, max atom move = 1 1.19774e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 73.48 Neigh | 0.22445 | 0.22445 | 0.22445 | 0.0 | 13.87 Comm | 0.06314 | 0.06314 | 0.06314 | 0.0 | 3.90 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1404 | | | 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: 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 = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501823 -3016.6025 -3016.6025 -4370.1469 1499.4912 -1104.3662 -13505.566 -3016.6025 0 501900 -3016.6415 -3016.6415 -356.36679 -1188.7953 716.57769 -596.88276 -3016.6415 0 502000 -3016.6422 -3016.6422 -0.60668139 -21.988203 13.722306 6.4458525 -3016.6422 0 502100 -3016.6422 -3016.6422 4.4794038 1.995739 7.1609288 4.2815437 -3016.6422 0 502200 -3016.6422 -3016.6422 -5.5592493 -2.8681545 -16.219141 2.4095476 -3016.6422 0 502300 -3016.6422 -3016.6422 -0.047463428 -1.2522674 -3.058285 4.1681621 -3016.6422 0 502400 -3016.6422 -3016.6422 0.08585529 0.16401908 0.12757148 -0.034024684 -3016.6422 0 502500 -3016.6422 -3016.6422 -0.035136756 -0.056607684 -0.06423925 0.015436667 -3016.6422 0 502600 -3016.6422 -3016.6422 -0.00071966835 -0.0021432606 0.002505853 -0.0025215975 -3016.6422 0 502700 -3016.6422 -3016.6422 -4.6887647e-07 1.6034635e-06 -2.7692864e-06 -2.4080653e-07 -3016.6422 0 502800 -3016.6422 -3016.6422 -2.4965566e-09 1.1206113e-08 4.7252591e-08 -6.5948374e-08 -3016.6422 0 502801 -3016.6422 -3016.6422 2.6456008e-08 1.528192e-08 -8.6053872e-09 7.269149e-08 -3016.6422 0 Loop time of 1.63026 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 = -3016.60245658 -3016.6422203 -3016.6422203 Force two-norm initial, final = 13.4966 9.86976e-11 Force max component initial, final = 12.8483 6.91543e-11 Final line search alpha, max atom move = 1 6.91543e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 72.57 Neigh | 0.24258 | 0.24258 | 0.24258 | 0.0 | 14.88 Comm | 0.063546 | 0.063546 | 0.063546 | 0.0 | 3.90 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.06 Other | | 0.1398 | | | 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: 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 = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502801 -3017.6368 -3017.6368 -5585.3051 1722.4778 -1428.4017 -17049.991 -3017.6368 0 502900 -3017.7007 -3017.7007 -156.83723 -66.833536 -1.9591205 -401.71902 -3017.7007 0 503000 -3017.7011 -3017.7011 9.7663019 1.1527389 21.383176 6.7629909 -3017.7011 0 503100 -3017.7011 -3017.7011 -6.7313982 -12.552883 -5.5583946 -2.0829176 -3017.7011 0 503200 -3017.7011 -3017.7011 0.86301627 -1.135526 0.53751377 3.187061 -3017.7011 0 503300 -3017.7011 -3017.7011 -0.30195831 2.0236143 -0.7879559 -2.1415334 -3017.7011 0 503400 -3017.7011 -3017.7011 0.23002074 0.41269538 0.16418868 0.11317815 -3017.7011 0 503474 -3017.7011 -3017.7011 -0.0042511562 0.0098877986 -0.0076224411 -0.015018826 -3017.7011 0 Loop time of 1.27483 on 1 procs for 673 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 = -3017.63675559 -3017.70110675 -3017.70110675 Force two-norm initial, final = 17.0268 1.96435e-05 Force max component initial, final = 16.2163 1.42846e-05 Final line search alpha, max atom move = 1 1.42846e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85102 | 0.85102 | 0.85102 | 0.0 | 66.76 Neigh | 0.2671 | 0.2671 | 0.2671 | 0.0 | 20.95 Comm | 0.051305 | 0.051305 | 0.051305 | 0.0 | 4.02 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.05 Other | | 0.1046 | | | 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: 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 = 254 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503474 -3018.8976 -3018.8976 -6600.7851 2079.4808 -1708.2837 -20173.552 -3018.8976 0 503500 -3018.9798 -3018.9798 -3371.8531 -2982.6504 -2438.3111 -4694.5979 -3018.9798 0 503600 -3018.9895 -3018.9895 929.72195 2632.3926 648.68823 -491.91492 -3018.9895 0 503700 -3018.9899 -3018.9899 12.850282 23.09528 -25.554567 41.010133 -3018.9899 0 503800 -3018.9899 -3018.9899 3.818945 -11.430495 7.5093152 15.378015 -3018.9899 0 503900 -3018.9899 -3018.9899 1.1290614 3.5214497 -1.8728691 1.7386037 -3018.9899 0 504000 -3018.9899 -3018.9899 -0.31531665 -0.48056622 -1.3920957 0.92671199 -3018.9899 0 504100 -3018.9899 -3018.9899 0.016133608 -0.051081833 0.014823061 0.084659595 -3018.9899 0 504200 -3018.9899 -3018.9899 0.00025848862 0.0001340466 0.00038200693 0.00025941234 -3018.9899 0 504300 -3018.9899 -3018.9899 -1.4901028e-07 -1.2794579e-06 6.3835922e-07 1.9406781e-07 -3018.9899 0 504357 -3018.9899 -3018.9899 2.7373932e-07 1.4612659e-07 2.1647887e-07 4.5861251e-07 -3018.9899 0 Loop time of 1.52071 on 1 procs for 883 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 = -3018.89762395 -3018.98991052 -3018.98991052 Force two-norm initial, final = 20.1602 5.03334e-10 Force max component initial, final = 19.1813 4.36064e-10 Final line search alpha, max atom move = 1 4.36064e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 71.66 Neigh | 0.2372 | 0.2372 | 0.2372 | 0.0 | 15.60 Comm | 0.060565 | 0.060565 | 0.060565 | 0.0 | 3.98 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.1321 | | | 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: 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 = 222 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504357 -3020.3626 -3020.3626 -7420.6493 2270.5763 -1883.862 -22648.662 -3020.3626 0 504400 -3020.4761 -3020.4761 -1396.1621 -2158.7249 -764.72538 -1265.036 -3020.4761 0 504500 -3020.4822 -3020.4822 -57.534497 116.04595 -253.94339 -34.706051 -3020.4822 0 504600 -3020.4823 -3020.4823 -5.7094702 -5.5163949 -8.4078001 -3.2042155 -3020.4823 0 504700 -3020.4823 -3020.4823 -0.87839015 -0.77950632 -0.39246047 -1.4632037 -3020.4823 0 504800 -3020.4823 -3020.4823 0.16534797 0.39219697 1.0469546 -0.94310768 -3020.4823 0 504900 -3020.4823 -3020.4823 -0.10778815 -0.36190507 0.085490508 -0.046949894 -3020.4823 0 505000 -3020.4823 -3020.4823 -0.026583495 -0.015824131 0.0028493018 -0.066775656 -3020.4823 0 505098 -3020.4823 -3020.4823 -0.0052439377 -0.010504195 -0.012164824 0.0069372057 -3020.4823 0 Loop time of 1.33549 on 1 procs for 741 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 = -3020.36256229 -3020.48234264 -3020.48234264 Force two-norm initial, final = 22.6422 2.81506e-05 Force max component initial, final = 21.527 1.15583e-05 Final line search alpha, max atom move = 1 1.15583e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91674 | 0.91674 | 0.91674 | 0.0 | 68.64 Neigh | 0.2548 | 0.2548 | 0.2548 | 0.0 | 19.08 Comm | 0.054013 | 0.054013 | 0.054013 | 0.0 | 4.04 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.109 | | | 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: 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 = 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 : 505098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505098 -3021.9829 -3021.9829 -8076.1333 2290.6966 -1999.7113 -24519.385 -3021.9829 0 505100 -3021.9912 -3021.9912 -4103.6761 -6588.3324 -5830.0759 107.38 -3021.9912 0 505200 -3022.1235 -3022.1235 -165.83331 -981.25533 468.70938 15.046022 -3022.1235 0 505300 -3022.1242 -3022.1242 -12.778341 3.6214032 -22.892715 -19.063712 -3022.1242 0 505400 -3022.1242 -3022.1242 -46.698068 -43.21211 -92.528148 -4.3539455 -3022.1242 0 505500 -3022.1242 -3022.1242 -1.0760542 0.18500203 -1.5234098 -1.8897548 -3022.1242 0 505600 -3022.1242 -3022.1242 0.86822075 -0.33823678 1.7624044 1.1804946 -3022.1242 0 505700 -3022.1242 -3022.1242 0.63970673 0.52644339 0.31429844 1.0783784 -3022.1242 0 505800 -3022.1242 -3022.1242 0.61510106 0.59990891 0.60590801 0.63948625 -3022.1242 0 505900 -3022.1242 -3022.1242 -0.64421964 -0.54942424 -0.45265672 -0.93057795 -3022.1242 0 505961 -3022.1242 -3022.1242 0.090585775 -0.00099721246 0.12707433 0.1456802 -3022.1242 0 Loop time of 1.65153 on 1 procs for 863 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 = -3021.9829461 -3022.12420388 -3022.12420388 Force two-norm initial, final = 24.488 0.000233047 Force max component initial, final = 23.2958 0.000138417 Final line search alpha, max atom move = 1 0.000138417 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 68.20 Neigh | 0.31557 | 0.31557 | 0.31557 | 0.0 | 19.11 Comm | 0.072671 | 0.072671 | 0.072671 | 0.0 | 4.40 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.06 Other | | 0.1358 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505961 -3023.6626 -3023.6626 -8359.5232 2042.1997 -2461.3049 -24659.464 -3023.6626 0 506000 -3023.8007 -3023.8007 326.2121 148.61346 944.23246 -114.20963 -3023.8007 0 506100 -3023.8077 -3023.8077 -147.67078 -432.72948 64.939305 -75.22215 -3023.8077 0 506200 -3023.8079 -3023.8079 -14.242074 -10.261632 -1.8800697 -30.584522 -3023.8079 0 506300 -3023.8079 -3023.8079 -6.0369268 -17.665783 7.9407173 -8.3857149 -3023.8079 0 506400 -3023.8079 -3023.8079 0.037930209 -5.6365256 3.3021983 2.4481179 -3023.8079 0 506500 -3023.8079 -3023.8079 0.89587223 -2.2780778 3.6526605 1.3130339 -3023.8079 0 506600 -3023.8079 -3023.8079 -0.25362376 -1.1593132 0.24515172 0.15329025 -3023.8079 0 506700 -3023.8079 -3023.8079 -0.00010514114 -0.00059449649 -0.00060836472 0.00088743781 -3023.8079 0 506800 -3023.8079 -3023.8079 -0.00033991586 -0.00018943159 -0.00056662437 -0.00026369161 -3023.8079 0 506865 -3023.8079 -3023.8079 1.6910872e-06 1.5638623e-06 2.4026884e-06 1.106711e-06 -3023.8079 0 Loop time of 1.58647 on 1 procs for 904 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 = -3023.66257125 -3023.80789508 -3023.80789508 Force two-norm initial, final = 24.6574 6.50367e-09 Force max component initial, final = 23.4189 2.28102e-09 Final line search alpha, max atom move = 1 2.28102e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 69.62 Neigh | 0.28408 | 0.28408 | 0.28408 | 0.0 | 17.91 Comm | 0.064419 | 0.064419 | 0.064419 | 0.0 | 4.06 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.06 Other | | 0.1324 | | | 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: 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 = 276 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 : 506865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506865 -3025.2323 -3025.2323 -7457.7788 1937.4323 -2155.347 -22155.422 -3025.2323 0 506900 -3025.3417 -3025.3417 137.31676 -332.11079 -50.296522 794.35759 -3025.3417 0 507000 -3025.3522 -3025.3522 -175.9644 -429.21208 314.62324 -413.30436 -3025.3522 0 507100 -3025.3527 -3025.3527 -77.792214 -80.844082 -32.979581 -119.55298 -3025.3527 0 507200 -3025.3527 -3025.3527 -7.6425752 5.604895 -6.443971 -22.08865 -3025.3527 0 507300 -3025.3527 -3025.3527 1.4147857 -0.020989357 4.4511913 -0.18584495 -3025.3527 0 507400 -3025.3527 -3025.3527 -0.023850885 0.12153118 -0.022180679 -0.17090316 -3025.3527 0 507500 -3025.3527 -3025.3527 -0.045826971 -0.30832665 -0.075211483 0.24605722 -3025.3527 0 507600 -3025.3527 -3025.3527 0.0041631579 0.0033309195 0.0030428294 0.0061157249 -3025.3527 0 507700 -3025.3527 -3025.3527 0.0034212262 0.0021012853 0.004686294 0.0034760991 -3025.3527 0 507800 -3025.3527 -3025.3527 -1.100982e-05 -2.2487176e-05 3.7970906e-06 -1.4339373e-05 -3025.3527 0 507814 -3025.3527 -3025.3527 -1.9171015e-06 -2.018501e-06 -1.5761343e-06 -2.1566693e-06 -3025.3527 0 Loop time of 1.60507 on 1 procs for 949 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 = -3025.23225411 -3025.35268642 -3025.35268642 Force two-norm initial, final = 22.1875 3.43603e-09 Force max component initial, final = 21.032 2.04746e-09 Final line search alpha, max atom move = 1 2.04746e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 72.91 Neigh | 0.22228 | 0.22228 | 0.22228 | 0.0 | 13.85 Comm | 0.062425 | 0.062425 | 0.062425 | 0.0 | 3.89 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1488 | | | 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: 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 = 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 : 507814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507814 -3026.4453 -3026.4453 -5645.4955 1436.5473 -1700.8309 -16672.203 -3026.4453 0 507900 -3026.5119 -3026.5119 -463.37659 -923.5466 94.155553 -560.73872 -3026.5119 0 508000 -3026.5129 -3026.5129 -253.38152 -444.18109 -15.436314 -300.52714 -3026.5129 0 508100 -3026.5129 -3026.5129 -32.045665 -56.507177 -14.969753 -24.660064 -3026.5129 0 508200 -3026.513 -3026.513 -1.5287753 -1.8578889 -0.40908193 -2.319355 -3026.513 0 508300 -3026.513 -3026.513 0.90709733 0.97940523 1.5885548 0.15333197 -3026.513 0 508400 -3026.513 -3026.513 -0.09752029 -0.20630731 0.23331834 -0.3195719 -3026.513 0 508500 -3026.513 -3026.513 0.14356115 0.13295156 0.11845579 0.17927609 -3026.513 0 508600 -3026.513 -3026.513 1.5289522e-05 -0.00021386085 0.00015794806 0.00010178136 -3026.513 0 508700 -3026.513 -3026.513 1.5302139e-08 6.6629322e-08 -5.7983123e-08 3.7260217e-08 -3026.513 0 508728 -3026.513 -3026.513 -7.8253669e-08 -5.2495437e-08 -1.9352327e-07 1.1257699e-08 -3026.513 0 Loop time of 1.50626 on 1 procs for 914 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 = -3026.44528874 -3026.51295274 -3026.51295274 Force two-norm initial, final = 16.7136 2.4114e-10 Force max component initial, final = 15.8209 1.83605e-10 Final line search alpha, max atom move = 1 1.83605e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 73.64 Neigh | 0.20752 | 0.20752 | 0.20752 | 0.0 | 13.78 Comm | 0.05918 | 0.05918 | 0.05918 | 0.0 | 3.93 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.1292 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 210 Dangerous builds = 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 : 508728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508728 -3027.0171 -3027.0171 -2610.6552 751.55012 -914.06329 -7669.4524 -3027.0171 0 508800 -3027.0306 -3027.0306 61.069259 -5.1150407 -26.605089 214.92791 -3027.0306 0 508900 -3027.0309 -3027.0309 -2.8849764 -2.7558108 -15.590752 9.6916336 -3027.0309 0 509000 -3027.0309 -3027.0309 -3.1322349 -4.7358799 -2.3301029 -2.3307219 -3027.0309 0 509100 -3027.0309 -3027.0309 -0.24484315 -1.1406923 -0.31047543 0.71663826 -3027.0309 0 509200 -3027.0309 -3027.0309 -0.022281612 -0.025306734 -0.011681947 -0.029856154 -3027.0309 0 509300 -3027.0309 -3027.0309 -5.9460962e-05 -0.0002515716 -0.00020248549 0.00027567421 -3027.0309 0 509395 -3027.0309 -3027.0309 3.5400529e-07 -8.1276152e-06 1.6396398e-05 -7.2067664e-06 -3027.0309 0 Loop time of 1.11188 on 1 procs for 667 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 = -3027.01707167 -3027.03094361 -3027.03094361 Force two-norm initial, final = 7.70949 1.96097e-08 Force max component initial, final = 7.27593 1.55538e-08 Final line search alpha, max atom move = 1 1.55538e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80278 | 0.80278 | 0.80278 | 0.0 | 72.20 Neigh | 0.17198 | 0.17198 | 0.17198 | 0.0 | 15.47 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 3.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.06 Other | | 0.09248 | | | 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: 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 = 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 : 509395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509395 -3026.7628 -3026.7628 1430.4181 72.928352 189.97493 4028.351 -3026.7628 0 509400 -3026.7649 -3026.7649 -3549.9153 -3606.9864 -3169.8649 -3872.8947 -3026.7649 0 509500 -3026.7664 -3026.7664 18.727318 -2.958392 23.010783 36.129562 -3026.7664 0 509600 -3026.7664 -3026.7664 -7.7631506 9.963335 -20.577875 -12.674911 -3026.7664 0 509700 -3026.7664 -3026.7664 -3.9952738 -17.718977 5.9090505 -0.17589507 -3026.7664 0 509800 -3026.7664 -3026.7664 0.8584074 1.1342653 0.63910929 0.80184764 -3026.7664 0 509900 -3026.7664 -3026.7664 -0.020096628 0.33530793 -0.27750691 -0.1180909 -3026.7664 0 510000 -3026.7664 -3026.7664 0.10576138 0.078038196 0.14142139 0.097824565 -3026.7664 0 510100 -3026.7664 -3026.7664 -0.0019329828 -0.0070632243 -0.0040584836 0.0053227596 -3026.7664 0 510200 -3026.7664 -3026.7664 -0.0066955345 -0.0029986129 -0.008588148 -0.0084998428 -3026.7664 0 510221 -3026.7664 -3026.7664 0.00012453585 3.9679981e-05 -8.8969745e-05 0.00042289733 -3026.7664 0 Loop time of 1.33397 on 1 procs for 826 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.76282325 -3026.76641608 -3026.76641608 Force two-norm initial, final = 4.00788 8.96675e-07 Force max component initial, final = 3.82121 4.01146e-07 Final line search alpha, max atom move = 1 4.01146e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 77.80 Neigh | 0.11989 | 0.11989 | 0.11989 | 0.0 | 8.99 Comm | 0.050543 | 0.050543 | 0.050543 | 0.0 | 3.79 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1247 | | | 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: 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 = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510221 -3025.7329 -3025.7329 5251.9095 -956.95854 1228.0087 15484.678 -3025.7329 0 510300 -3025.7836 -3025.7836 -132.45767 282.19323 -292.57734 -386.98889 -3025.7836 0 510400 -3025.7845 -3025.7845 -8.766576 -2.8632701 -21.645947 -1.7905112 -3025.7845 0 510500 -3025.7845 -3025.7845 -11.365233 -10.398272 6.7174817 -30.41491 -3025.7845 0 510600 -3025.7845 -3025.7845 -6.5214868 -3.0650202 -15.144016 -1.3554244 -3025.7845 0 510700 -3025.7845 -3025.7845 -0.059051608 -0.098950726 0.021634506 -0.099838603 -3025.7845 0 510706 -3025.7845 -3025.7845 -0.63333816 -0.31820417 -1.089635 -0.49217529 -3025.7845 0 Loop time of 1.04122 on 1 procs for 485 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 = -3025.7329203 -3025.78453649 -3025.78453649 Force two-norm initial, final = 15.4771 0.00117843 Force max component initial, final = 14.6894 0.00103385 Final line search alpha, max atom move = 1 0.00103385 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67762 | 0.67762 | 0.67762 | 0.0 | 65.08 Neigh | 0.2446 | 0.2446 | 0.2446 | 0.0 | 23.49 Comm | 0.039248 | 0.039248 | 0.039248 | 0.0 | 3.77 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.05 Other | | 0.07908 | | | 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: 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 = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510706 -3024.1941 -3024.1941 8252.011 -1741.5003 2050.7054 24446.828 -3024.1941 0 510800 -3024.3136 -3024.3136 -285.68697 -275.5274 -449.98132 -131.55219 -3024.3136 0 510900 -3024.314 -3024.314 -52.382181 -101.07446 -82.051264 25.979177 -3024.314 0 511000 -3024.3141 -3024.3141 28.487822 57.405595 -49.249096 77.306966 -3024.3141 0 511100 -3024.3141 -3024.3141 2.318327 1.4375554 0.1704392 5.3469864 -3024.3141 0 511200 -3024.3141 -3024.3141 -3.9312782 -8.8608598 8.6783851 -11.61136 -3024.3141 0 511300 -3024.3141 -3024.3141 -0.74907628 -0.4836949 -0.93718485 -0.82634908 -3024.3141 0 511400 -3024.3141 -3024.3141 -0.20318148 -0.24075908 -0.089045323 -0.27974005 -3024.3141 0 511500 -3024.3141 -3024.3141 -0.00015578085 0.0010219324 -0.0015303968 4.112191e-05 -3024.3141 0 511600 -3024.3141 -3024.3141 -2.2859429e-05 -3.6991849e-05 -2.7855654e-05 -3.7307838e-06 -3024.3141 0 511700 -3024.3141 -3024.3141 4.0378864e-08 8.8092308e-07 -9.8157645e-07 2.2178996e-07 -3024.3141 0 511762 -3024.3141 -3024.3141 -1.3197539e-07 -1.7711466e-07 -7.7781178e-08 -1.4103033e-07 -3024.3141 0 Loop time of 1.75297 on 1 procs for 1056 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 = -3024.19409347 -3024.3140597 -3024.3140597 Force two-norm initial, final = 24.4248 2.29926e-10 Force max component initial, final = 23.1963 1.68137e-10 Final line search alpha, max atom move = 1 1.68137e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3176 | 1.3176 | 1.3176 | 0.0 | 75.16 Neigh | 0.20766 | 0.20766 | 0.20766 | 0.0 | 11.85 Comm | 0.068264 | 0.068264 | 0.068264 | 0.0 | 3.89 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.06 Other | | 0.1582 | | | 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 = 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 : 511762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511762 -3022.4535 -3022.4535 9794.7957 -2095.3962 2408.3939 29071.389 -3022.4535 0 511800 -3022.6081 -3022.6081 -362.78039 446.56907 -1002.2032 -532.70707 -3022.6081 0 511900 -3022.6176 -3022.6176 -216.57799 -514.60903 128.47441 -263.59935 -3022.6176 0 512000 -3022.6179 -3022.6179 15.09947 42.71933 -6.1623711 8.7414498 -3022.6179 0 512100 -3022.618 -3022.618 4.6356639 5.1960003 -14.95311 23.664102 -3022.618 0 512200 -3022.618 -3022.618 0.79182639 0.25346466 1.9098725 0.21214201 -3022.618 0 512300 -3022.618 -3022.618 -0.28228551 -0.6699227 0.11872442 -0.29565825 -3022.618 0 512381 -3022.618 -3022.618 0.07671635 -0.0081786998 0.16801572 0.07031203 -3022.618 0 Loop time of 1.10755 on 1 procs for 619 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 = -3022.4535278 -3022.61795575 -3022.61795575 Force two-norm initial, final = 29.0345 0.000217344 Force max component initial, final = 27.5938 0.000159531 Final line search alpha, max atom move = 1 0.000159531 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74297 | 0.74297 | 0.74297 | 0.0 | 67.08 Neigh | 0.23078 | 0.23078 | 0.23078 | 0.0 | 20.84 Comm | 0.045614 | 0.045614 | 0.045614 | 0.0 | 4.12 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.06 Other | | 0.08744 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 512381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512381 -3020.7317 -3020.7317 9959.1048 -2615.0363 2518.7244 29973.626 -3020.7317 0 512400 -3020.8821 -3020.8821 -1499.7065 -4570.0728 -4510.6381 4581.5914 -3020.8821 0 512500 -3020.9025 -3020.9025 -125.81096 -167.0987 16.59738 -226.93155 -3020.9025 0 512600 -3020.9032 -3020.9032 15.923198 -5.6124415 54.085505 -0.70346879 -3020.9032 0 512700 -3020.9032 -3020.9032 -70.494666 -208.7628 3.7519401 -6.4731413 -3020.9032 0 512800 -3020.9032 -3020.9032 6.3523595 -5.5532797 19.422374 5.1879841 -3020.9032 0 512900 -3020.9032 -3020.9032 2.2940393 5.0507446 2.2884374 -0.45706405 -3020.9032 0 513000 -3020.9032 -3020.9032 0.089900513 -0.32783684 0.080059967 0.51747841 -3020.9032 0 513100 -3020.9032 -3020.9032 -0.0010800316 -0.0096073858 -0.00090771764 0.0072750087 -3020.9032 0 513200 -3020.9032 -3020.9032 -0.00020135021 1.6873572e-05 -0.00035685413 -0.00026407007 -3020.9032 0 513300 -3020.9032 -3020.9032 -9.0927205e-07 -8.3641036e-07 3.9732128e-06 -5.8646186e-06 -3020.9032 0 513330 -3020.9032 -3020.9032 4.0284566e-07 3.7453027e-07 7.5285702e-07 8.1149672e-08 -3020.9032 0 Loop time of 2.44033 on 1 procs for 949 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 = -3020.73172634 -3020.90323634 -3020.90323634 Force two-norm initial, final = 29.9608 8.17057e-10 Force max component initial, final = 28.4621 7.15154e-10 Final line search alpha, max atom move = 1 7.15154e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7652 | 1.7652 | 1.7652 | 0.0 | 72.33 Neigh | 0.35299 | 0.35299 | 0.35299 | 0.0 | 14.46 Comm | 0.097245 | 0.097245 | 0.097245 | 0.0 | 3.98 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.04 Other | | 0.2236 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 271 Dangerous builds = 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 : 513330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513330 -3019.152 -3019.152 9485.6554 -2547.0858 2286.3581 28717.694 -3019.152 0 513400 -3019.3025 -3019.3025 -23.326795 -933.96617 -155.86618 1019.852 -3019.3025 0 513500 -3019.3054 -3019.3054 56.081729 23.325183 79.983225 64.936779 -3019.3054 0 513600 -3019.3055 -3019.3055 48.548679 66.048079 47.225985 32.371973 -3019.3055 0 513700 -3019.3055 -3019.3055 3.3928817 4.9836499 7.4662752 -2.27128 -3019.3055 0 513800 -3019.3055 -3019.3055 6.0852589 4.0953846 11.618888 2.5415036 -3019.3055 0 513900 -3019.3055 -3019.3055 -0.0049017023 -0.027515595 0.011637327 0.0011731608 -3019.3055 0 514000 -3019.3055 -3019.3055 0.0034476392 0.0065379719 0.0033386232 0.00046632254 -3019.3055 0 514100 -3019.3055 -3019.3055 1.6174379e-05 1.7410129e-05 1.8401526e-05 1.2711482e-05 -3019.3055 0 514155 -3019.3055 -3019.3055 4.3252501e-08 5.1209018e-08 6.1478845e-08 1.7069639e-08 -3019.3055 0 Loop time of 2.95142 on 1 procs for 825 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 = -3019.1519555 -3019.30554105 -3019.30554105 Force two-norm initial, final = 28.661 2.23938e-10 Force max component initial, final = 27.2814 5.84258e-11 Final line search alpha, max atom move = 1 5.84258e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1194 | 2.1194 | 2.1194 | 0.0 | 71.81 Neigh | 0.53096 | 0.53096 | 0.53096 | 0.0 | 17.99 Comm | 0.069836 | 0.069836 | 0.069836 | 0.0 | 2.37 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.03 Other | | 0.2301 | | | 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: 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 = 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 : 514155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514155 -3017.7774 -3017.7774 8264.4024 -2533.0026 2001.7664 25324.443 -3017.7774 0 514200 -3017.8935 -3017.8935 218.24259 68.195987 452.11467 134.41711 -3017.8935 0 514300 -3017.8984 -3017.8984 -27.683484 -9.3476335 -41.285067 -32.417752 -3017.8984 0 514400 -3017.8985 -3017.8985 -10.602526 -11.795118 -3.5012224 -16.511238 -3017.8985 0 514500 -3017.8985 -3017.8985 9.7256696 -11.865885 19.232545 21.810349 -3017.8985 0 514600 -3017.8985 -3017.8985 -0.2893149 0.046725014 -0.63785938 -0.27681033 -3017.8985 0 514700 -3017.8985 -3017.8985 -1.3446307 -1.8513786 -1.3338331 -0.84868052 -3017.8985 0 514800 -3017.8985 -3017.8985 -0.0083139263 0.022993932 -0.087193782 0.03925807 -3017.8985 0 514801 -3017.8985 -3017.8985 0.074167313 0.1016172 0.057761956 0.063122781 -3017.8985 0 Loop time of 1.86011 on 1 procs for 646 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 = -3017.7774381 -3017.89853271 -3017.89853271 Force two-norm initial, final = 25.3059 0.000127919 Force max component initial, final = 24.0681 9.66201e-05 Final line search alpha, max atom move = 1 9.66201e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2269 | 1.2269 | 1.2269 | 0.0 | 65.96 Neigh | 0.40431 | 0.40431 | 0.40431 | 0.0 | 21.74 Comm | 0.087066 | 0.087066 | 0.087066 | 0.0 | 4.68 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.03 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.04 Other | | 0.1406 | | | 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: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 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 : 514801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514801 -3016.6278 -3016.6278 7023.4165 -2132.0818 1685.0113 21517.32 -3016.6278 0 514900 -3016.7142 -3016.7142 81.672185 70.040982 239.35617 -64.3806 -3016.7142 0 515000 -3016.7153 -3016.7153 -16.127262 -12.880949 5.6858739 -41.186712 -3016.7153 0 515100 -3016.7153 -3016.7153 -7.3913714 7.3674866 -17.270497 -12.271104 -3016.7153 0 515200 -3016.7153 -3016.7153 0.06058689 0.062307847 0.55587966 -0.43642684 -3016.7153 0 515300 -3016.7153 -3016.7153 0.067302448 0.61543091 -0.43625919 0.022735628 -3016.7153 0 515400 -3016.7153 -3016.7153 0.75994305 1.0794544 0.70450549 0.49586925 -3016.7153 0 515500 -3016.7153 -3016.7153 -0.085710217 0.072934024 -0.044230501 -0.28583417 -3016.7153 0 515600 -3016.7153 -3016.7153 0.59498828 0.53051621 0.63716431 0.61728433 -3016.7153 0 515700 -3016.7153 -3016.7153 0.0027623169 0.0042149086 0.001830399 0.002241643 -3016.7153 0 515800 -3016.7153 -3016.7153 -1.0306006e-05 0.0017938541 -0.0017884016 -3.6370464e-05 -3016.7153 0 515900 -3016.7153 -3016.7153 3.627298e-06 3.3309088e-06 3.9284529e-06 3.6225325e-06 -3016.7153 0 515943 -3016.7153 -3016.7153 4.4112583e-07 1.7654373e-07 6.2956977e-07 5.1726399e-07 -3016.7153 0 Loop time of 2.22285 on 1 procs for 1142 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 = -3016.62782825 -3016.71533189 -3016.71533189 Force two-norm initial, final = 21.4848 8.22172e-10 Force max component initial, final = 20.4578 5.98749e-10 Final line search alpha, max atom move = 1 5.98749e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7235 | 1.7235 | 1.7235 | 0.0 | 77.54 Neigh | 0.19714 | 0.19714 | 0.19714 | 0.0 | 8.87 Comm | 0.073137 | 0.073137 | 0.073137 | 0.0 | 3.29 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.06 Other | | 0.2275 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 515943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515943 -3015.7118 -3015.7118 5664.5305 -1834.2925 1331.0706 17496.813 -3015.7118 0 516000 -3015.7677 -3015.7677 -165.47989 102.88817 -199.60024 -399.72759 -3015.7677 0 516100 -3015.769 -3015.769 11.737007 -2.8883918 20.247792 17.85162 -3015.769 0 516200 -3015.769 -3015.769 -11.115775 -12.608591 -28.342835 7.6041029 -3015.769 0 516300 -3015.769 -3015.769 -0.012862668 -3.4421421 -4.5734183 7.9769724 -3015.769 0 516400 -3015.769 -3015.769 17.013954 12.050559 22.811786 16.179519 -3015.769 0 516500 -3015.769 -3015.769 0.48624437 -3.2982684 3.6038413 1.1531602 -3015.769 0 516600 -3015.769 -3015.769 -0.0012605692 -0.00023939786 -0.0068376236 0.0032953138 -3015.769 0 516643 -3015.769 -3015.769 -8.1655914e-06 -4.7741408e-05 -9.3511344e-06 3.2595768e-05 -3015.769 0 Loop time of 1.53293 on 1 procs for 700 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 = -3015.71180713 -3015.76902987 -3015.76902987 Force two-norm initial, final = 17.4539 8.27251e-08 Force max component initial, final = 16.6408 4.54201e-08 Final line search alpha, max atom move = 1 4.54201e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 68.48 Neigh | 0.27002 | 0.27002 | 0.27002 | 0.0 | 17.61 Comm | 0.084135 | 0.084135 | 0.084135 | 0.0 | 5.49 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.05 Other | | 0.128 | | | 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: 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 = 197 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 : 516643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516643 -3015.029 -3015.029 4084.2995 -1535.5016 951.09764 12837.302 -3015.029 0 516700 -3015.0602 -3015.0602 712.79953 -773.1128 1095.6045 1815.9069 -3015.0602 0 516800 -3015.061 -3015.061 -45.811834 -72.731523 -39.728803 -24.975175 -3015.061 0 516900 -3015.061 -3015.061 4.7985058 13.479464 -4.2066316 5.1226846 -3015.061 0 517000 -3015.061 -3015.061 3.9733717 5.4759825 5.2122174 1.2319151 -3015.061 0 517100 -3015.061 -3015.061 -2.894555 -2.3028187 -3.1966717 -3.1841747 -3015.061 0 517200 -3015.061 -3015.061 -0.52705222 -0.31914655 -1.0434076 -0.2186025 -3015.061 0 517300 -3015.061 -3015.061 -0.022247942 -0.36916332 1.0705495 -0.76812998 -3015.061 0 517400 -3015.061 -3015.061 -0.052531933 -0.053775408 -0.13512332 0.031302927 -3015.061 0 517500 -3015.061 -3015.061 -0.0047078541 -0.015807445 -0.013840915 0.015524798 -3015.061 0 517600 -3015.061 -3015.061 -1.4491519e-05 0.0027056257 -0.0053995958 0.0026504955 -3015.061 0 517700 -3015.061 -3015.061 0.00029573057 0.00020437504 0.00040114859 0.00028166808 -3015.061 0 517770 -3015.061 -3015.061 4.6370005e-06 1.2254616e-05 -3.8852394e-06 5.5416249e-06 -3015.061 0 Loop time of 2.53836 on 1 procs for 1127 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 = -3015.02902166 -3015.0610273 -3015.0610273 Force two-norm initial, final = 12.8357 1.49192e-08 Force max component initial, final = 12.2127 1.16611e-08 Final line search alpha, max atom move = 1 1.16611e-08 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9824 | 1.9824 | 1.9824 | 0.0 | 78.10 Neigh | 0.20226 | 0.20226 | 0.20226 | 0.0 | 7.97 Comm | 0.087604 | 0.087604 | 0.087604 | 0.0 | 3.45 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.05 Other | | 0.2646 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 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 : 517770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517770 -3014.5757 -3014.5757 2732.8842 -1077.2628 670.31773 8605.5977 -3014.5757 0 517800 -3014.589 -3014.589 363.50756 819.97529 -312.94344 583.49082 -3014.589 0 517900 -3014.59 -3014.59 2.3947946 -4.0891387 7.5801477 3.6933748 -3014.59 0 518000 -3014.5901 -3014.5901 -19.970282 -40.485606 -34.473062 15.047823 -3014.5901 0 518100 -3014.5901 -3014.5901 -0.8081557 3.6611938 -0.20411107 -5.8815498 -3014.5901 0 518200 -3014.5901 -3014.5901 1.8976808 3.4884935 -1.2392854 3.4438342 -3014.5901 0 518283 -3014.5901 -3014.5901 0.42511274 0.54112275 0.12210163 0.61211385 -3014.5901 0 Loop time of 1.57228 on 1 procs for 513 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 = -3014.57571271 -3014.59005504 -3014.59005504 Force two-norm initial, final = 8.6037 0.000852515 Force max component initial, final = 8.18861 0.000582452 Final line search alpha, max atom move = 1 0.000582452 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 73.33 Neigh | 0.23856 | 0.23856 | 0.23856 | 0.0 | 15.17 Comm | 0.038652 | 0.038652 | 0.038652 | 0.0 | 2.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.04 Other | | 0.1414 | | | 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: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 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 : 518283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518283 -3014.3494 -3014.3494 1417.0088 -376.77974 323.20064 4304.6055 -3014.3494 0 518300 -3014.3526 -3014.3526 -335.85201 -387.20045 -350.39995 -269.95563 -3014.3526 0 518400 -3014.353 -3014.353 -15.190827 4.2686387 -42.663613 -7.1775079 -3014.353 0 518500 -3014.353 -3014.353 -7.4981484 -26.749262 -1.2313327 5.4861493 -3014.353 0 518600 -3014.353 -3014.353 -2.6241131 -2.5298272 3.6046286 -8.9471408 -3014.353 0 518700 -3014.353 -3014.353 0.5642092 0.85246756 0.46023896 0.37992106 -3014.353 0 518800 -3014.353 -3014.353 -0.54735602 0.25733284 -1.1788115 -0.72058942 -3014.353 0 518900 -3014.353 -3014.353 -0.25105567 -0.15524811 -0.32876508 -0.26915382 -3014.353 0 519000 -3014.353 -3014.353 0.0012349294 0.0030711599 0.035234687 -0.034601059 -3014.353 0 519100 -3014.353 -3014.353 -4.2391527e-06 -4.0352024e-05 5.3299201e-05 -2.5664635e-05 -3014.353 0 519200 -3014.353 -3014.353 -3.4292642e-07 4.0121458e-07 -1.0622012e-06 -3.6779262e-07 -3014.353 0 519282 -3014.353 -3014.353 -1.2193589e-07 -1.3842961e-07 -1.3378981e-08 -2.1399909e-07 -3014.353 0 Loop time of 2.12531 on 1 procs for 999 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 = -3014.34935057 -3014.3530177 -3014.3530177 Force two-norm initial, final = 4.28773 2.57222e-10 Force max component initial, final = 4.09661 2.03659e-10 Final line search alpha, max atom move = 1 2.03659e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5285 | 1.5285 | 1.5285 | 0.0 | 71.92 Neigh | 0.29363 | 0.29363 | 0.29363 | 0.0 | 13.82 Comm | 0.071833 | 0.071833 | 0.071833 | 0.0 | 3.38 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.05 Other | | 0.2299 | | | 10.82 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: 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 = 149 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519282 -3014.3478 -3014.3478 9.3906469 -44.862893 40.907017 32.127816 -3014.3478 0 519300 -3014.3478 -3014.3478 -2.6078192 -4.4046748 11.511783 -14.930565 -3014.3478 0 519400 -3014.3478 -3014.3478 -0.074760323 -0.029952683 -0.090672144 -0.10365614 -3014.3478 0 519500 -3014.3478 -3014.3478 0.0033986122 0.016608178 0.0046222436 -0.011034585 -3014.3478 0 519600 -3014.3478 -3014.3478 0.00037508823 0.0013774553 -0.0015104198 0.0012582292 -3014.3478 0 519700 -3014.3478 -3014.3478 -1.705098e-06 -1.8226578e-06 -2.0315192e-06 -1.261117e-06 -3014.3478 0 519800 -3014.3478 -3014.3478 -5.8547218e-08 -8.7209192e-08 3.233243e-08 -1.2076489e-07 -3014.3478 0 519803 -3014.3478 -3014.3478 5.5824103e-09 3.1146703e-08 2.3585917e-08 -3.7985389e-08 -3014.3478 0 Loop time of 0.912952 on 1 procs for 521 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 = -3014.34777882 -3014.34778079 -3014.34778079 Force two-norm initial, final = 0.0723843 1.36033e-10 Force max component initial, final = 0.0426983 3.61526e-11 Final line search alpha, max atom move = 1 3.61526e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79131 | 0.79131 | 0.79131 | 0.0 | 86.68 Neigh | 0.0074852 | 0.0074852 | 0.0074852 | 0.0 | 0.82 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 3.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.08374 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519803 -3014.572 -3014.572 -1210.7267 561.71339 -288.07995 -3905.8137 -3014.572 0 519900 -3014.5752 -3014.5752 -106.20151 -111.55923 -75.237722 -131.80758 -3014.5752 0 520000 -3014.5752 -3014.5752 -72.228515 -111.31593 -18.027662 -87.341952 -3014.5752 0 520100 -3014.5752 -3014.5752 0.6851985 0.16693097 0.6645107 1.2241538 -3014.5752 0 520200 -3014.5752 -3014.5752 0.02655598 0.0071634668 0.0015145098 0.070989964 -3014.5752 0 520300 -3014.5752 -3014.5752 0.00064555942 0.003128881 -0.0023408403 0.0011486376 -3014.5752 0 520323 -3014.5752 -3014.5752 -0.00060995406 -0.0026227763 0.0035662094 -0.0027732953 -3014.5752 0 Loop time of 1.0622 on 1 procs for 520 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 = -3014.57203868 -3014.57520356 -3014.57520356 Force two-norm initial, final = 3.91563 6.13959e-06 Force max component initial, final = 3.71737 3.39394e-06 Final line search alpha, max atom move = 1 3.39394e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7359 | 0.7359 | 0.7359 | 0.0 | 69.28 Neigh | 0.16401 | 0.16401 | 0.16401 | 0.0 | 15.44 Comm | 0.054953 | 0.054953 | 0.054953 | 0.0 | 5.17 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.05 Other | | 0.1067 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 520323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520323 -3015.0223 -3015.0223 -2498.6427 948.86889 -577.74682 -7867.0501 -3015.0223 0 520400 -3015.0349 -3015.0349 53.762637 52.578601 22.87657 85.832741 -3015.0349 0 520500 -3015.0353 -3015.0353 -8.3319429 -3.5553744 -7.7924906 -13.647964 -3015.0353 0 520600 -3015.0353 -3015.0353 3.6443643 -11.170263 18.606913 3.496443 -3015.0353 0 520700 -3015.0353 -3015.0353 -1.2965534 -0.90510352 -1.5470678 -1.4374889 -3015.0353 0 520800 -3015.0353 -3015.0353 0.18490611 0.53974618 -0.40565067 0.42062283 -3015.0353 0 520801 -3015.0353 -3015.0353 -0.0054879513 -0.015307777 0.015026244 -0.016182321 -3015.0353 0 Loop time of 1.06089 on 1 procs for 478 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 = -3015.02230701 -3015.03530962 -3015.03530962 Force two-norm initial, final = 7.86219 0.000124539 Force max component initial, final = 7.48698 2.19891e-05 Final line search alpha, max atom move = 1 2.19891e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75245 | 0.75245 | 0.75245 | 0.0 | 70.93 Neigh | 0.19053 | 0.19053 | 0.19053 | 0.0 | 17.96 Comm | 0.038986 | 0.038986 | 0.038986 | 0.0 | 3.67 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.05 Other | | 0.07826 | | | 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: 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 = 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 : 520801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520801 -3015.7017 -3015.7017 -3832.1632 1242.6314 -951.76573 -11787.355 -3015.7017 0 520900 -3015.7307 -3015.7307 92.305761 217.68735 56.783914 2.4460247 -3015.7307 0 521000 -3015.7312 -3015.7312 -7.9023831 -56.925837 -4.5405037 37.759191 -3015.7312 0 521100 -3015.7312 -3015.7312 5.7520341 21.151877 -8.7163309 4.8205564 -3015.7312 0 521200 -3015.7312 -3015.7312 -0.027854128 0.54865716 0.033271553 -0.6654911 -3015.7312 0 521300 -3015.7312 -3015.7312 -0.058619273 -0.17308153 -0.046153799 0.043377508 -3015.7312 0 521301 -3015.7312 -3015.7312 0.12406482 0.021494308 0.13387786 0.21682231 -3015.7312 0 Loop time of 1.07743 on 1 procs for 500 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 = -3015.70173292 -3015.7311707 -3015.7311707 Force two-norm initial, final = 11.7621 0.000244406 Force max component initial, final = 11.2164 0.000206319 Final line search alpha, max atom move = 1 0.000206319 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74851 | 0.74851 | 0.74851 | 0.0 | 69.47 Neigh | 0.19492 | 0.19492 | 0.19492 | 0.0 | 18.09 Comm | 0.038934 | 0.038934 | 0.038934 | 0.0 | 3.61 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.05 Other | | 0.09436 | | | 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: 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 = 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 : 521301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521301 -3016.614 -3016.614 -4947.4969 1597.5604 -1126.6555 -15313.396 -3016.614 0 521400 -3016.6652 -3016.6652 -19.137733 48.256658 21.545436 -127.21529 -3016.6652 0 521500 -3016.6655 -3016.6655 -4.3551075 3.0023302 6.6889644 -22.756617 -3016.6655 0 521600 -3016.6655 -3016.6655 4.3862111 7.2436826 0.86917487 5.0457759 -3016.6655 0 521700 -3016.6655 -3016.6655 -1.9953445 -0.22589178 -2.3020098 -3.4581319 -3016.6655 0 521800 -3016.6655 -3016.6655 -0.012629608 0.066131381 -0.14171399 0.037693785 -3016.6655 0 521900 -3016.6655 -3016.6655 0.37251911 -0.031518646 0.68647192 0.46260405 -3016.6655 0 521956 -3016.6655 -3016.6655 -0.046440873 0.046548214 -0.16167512 -0.024195711 -3016.6655 0 Loop time of 1.50577 on 1 procs for 655 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 = -3016.61397669 -3016.66550194 -3016.66550194 Force two-norm initial, final = 15.2842 0.000166073 Force max component initial, final = 14.5685 0.000153773 Final line search alpha, max atom move = 1 0.000153773 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 66.66 Neigh | 0.27364 | 0.27364 | 0.27364 | 0.0 | 18.17 Comm | 0.080383 | 0.080383 | 0.080383 | 0.0 | 5.34 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.05 Other | | 0.1471 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521956 -3017.7593 -3017.7593 -6132.639 1807.9927 -1458.0933 -18747.816 -3017.7593 0 522000 -3017.8325 -3017.8325 -432.05214 157.30239 -1302.7917 -150.66707 -3017.8325 0 522100 -3017.8376 -3017.8376 -97.98457 -180.46825 -7.3885626 -106.0969 -3017.8376 0 522200 -3017.8378 -3017.8378 8.8686912 11.69098 1.8515911 13.063503 -3017.8378 0 522300 -3017.8378 -3017.8378 -10.277823 5.2635956 -28.143836 -7.9532298 -3017.8378 0 522400 -3017.8378 -3017.8378 0.12882207 0.70938572 -0.043862108 -0.2790574 -3017.8378 0 522448 -3017.8378 -3017.8378 -1.2077921 -1.6263085 -0.61685448 -1.3802134 -3017.8378 0 Loop time of 1.14227 on 1 procs for 492 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 = -3017.75926554 -3017.83776236 -3017.83776236 Force two-norm initial, final = 18.7069 0.00211695 Force max component initial, final = 17.831 0.00154618 Final line search alpha, max atom move = 1 0.00154618 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70166 | 0.70166 | 0.70166 | 0.0 | 61.43 Neigh | 0.29125 | 0.29125 | 0.29125 | 0.0 | 25.50 Comm | 0.049885 | 0.049885 | 0.049885 | 0.0 | 4.37 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.05 Other | | 0.09879 | | | 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: 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 = 236 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522448 -3019.1264 -3019.1264 -7100.7983 2077.0069 -1676.8027 -21702.599 -3019.1264 0 522500 -3019.2301 -3019.2301 -659.07157 -332.10185 -395.46742 -1249.6454 -3019.2301 0 522600 -3019.2339 -3019.2339 40.400208 64.257998 -107.08782 164.03045 -3019.2339 0 522700 -3019.2342 -3019.2342 -18.434692 6.4912796 -74.210387 12.415032 -3019.2342 0 522800 -3019.2342 -3019.2342 -2.6710014 -3.828571 3.8939762 -8.0784094 -3019.2342 0 522900 -3019.2342 -3019.2342 -0.28037042 0.12511059 -0.61618287 -0.35003899 -3019.2342 0 523000 -3019.2342 -3019.2342 -0.036077223 -0.18371057 -0.20202001 0.27749892 -3019.2342 0 523100 -3019.2342 -3019.2342 -0.054907765 -0.012986103 -0.067897652 -0.08383954 -3019.2342 0 523200 -3019.2342 -3019.2342 0.0010066324 0.0012853879 0.0021758794 -0.00044137001 -3019.2342 0 523204 -3019.2342 -3019.2342 -2.4355674e-05 7.8980632e-05 -7.8185974e-06 -0.00014422906 -3019.2342 0 Loop time of 1.71041 on 1 procs for 756 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 = -3019.12644432 -3019.23418463 -3019.23418463 Force two-norm initial, final = 21.663 3.88832e-07 Force max component initial, final = 20.6343 1.37133e-07 Final line search alpha, max atom move = 1 1.37133e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 66.15 Neigh | 0.36188 | 0.36188 | 0.36188 | 0.0 | 21.16 Comm | 0.05931 | 0.05931 | 0.05931 | 0.0 | 3.47 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.05 Other | | 0.1567 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 523204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523204 -3020.6864 -3020.6864 -7890.8153 2161.111 -1801.3407 -24032.216 -3020.6864 0 523300 -3020.8207 -3020.8207 126.65432 182.89613 66.767592 130.29922 -3020.8207 0 523400 -3020.8216 -3020.8216 1.0892514 16.204419 5.3317706 -18.268435 -3020.8216 0 523500 -3020.8217 -3020.8217 27.683932 43.043822 17.810969 22.197007 -3020.8217 0 523600 -3020.8217 -3020.8217 1.0745116 0.19094394 1.2030683 1.8295227 -3020.8217 0 523700 -3020.8217 -3020.8217 0.31765533 0.050203097 0.1063521 0.7964108 -3020.8217 0 523726 -3020.8217 -3020.8217 -0.3989381 -0.34288447 -1.0236043 0.16967447 -3020.8217 0 Loop time of 1.30793 on 1 procs for 522 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 = -3020.68637024 -3020.82166874 -3020.82166874 Force two-norm initial, final = 23.9825 0.00143806 Force max component initial, final = 22.8405 0.000972485 Final line search alpha, max atom move = 1 0.000972485 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79482 | 0.79482 | 0.79482 | 0.0 | 60.77 Neigh | 0.33923 | 0.33923 | 0.33923 | 0.0 | 25.94 Comm | 0.068455 | 0.068455 | 0.068455 | 0.0 | 5.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.04 Other | | 0.1047 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 250 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523726 -3022.3793 -3022.3793 -8337.0567 2107.0516 -1995.683 -25122.539 -3022.3793 0 523800 -3022.5278 -3022.5278 -2252.4276 703.99837 -4218.4249 -3242.8562 -3022.5278 0 523900 -3022.5306 -3022.5306 87.957273 12.502635 176.62684 74.742339 -3022.5306 0 524000 -3022.5306 -3022.5306 6.4496093 -11.613076 23.435289 7.5266152 -3022.5306 0 524100 -3022.5306 -3022.5306 -8.8169874 -0.76369973 -0.48827372 -25.198989 -3022.5306 0 524200 -3022.5306 -3022.5306 0.19454759 0.22864085 0.029611339 0.32539059 -3022.5306 0 524300 -3022.5306 -3022.5306 -0.17403163 -0.16288798 -0.039501419 -0.31970549 -3022.5306 0 524400 -3022.5306 -3022.5306 -0.019918066 -0.011786719 -0.030076536 -0.017890941 -3022.5306 0 524500 -3022.5306 -3022.5306 -1.2331792e-06 -2.9719246e-07 -2.4012769e-06 -1.0010683e-06 -3022.5306 0 524600 -3022.5306 -3022.5306 1.3256254e-08 3.1450948e-08 5.6734841e-09 2.6443287e-09 -3022.5306 0 524660 -3022.5306 -3022.5306 1.6433377e-07 1.5712837e-07 1.2339304e-07 2.1247991e-07 -3022.5306 0 Loop time of 2.32049 on 1 procs for 934 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.37925533 -3022.53064148 -3022.53064148 Force two-norm initial, final = 25.0883 2.7863e-10 Force max component initial, final = 23.8666 2.01868e-10 Final line search alpha, max atom move = 1 2.01868e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6501 | 1.6501 | 1.6501 | 0.0 | 71.11 Neigh | 0.32146 | 0.32146 | 0.32146 | 0.0 | 13.85 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 4.40 Output | 0.012528 | 0.012528 | 0.012528 | 0.0 | 0.54 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.2333 | | | 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: 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 = 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 : 524660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524660 -3024.0847 -3024.0847 -8266.7346 1846.492 -2042.0159 -24604.68 -3024.0847 0 524700 -3024.2233 -3024.2233 150.33563 52.293776 146.78007 251.93305 -3024.2233 0 524800 -3024.2315 -3024.2315 -305.98978 -244.54107 -185.13841 -488.28987 -3024.2315 0 524900 -3024.2317 -3024.2317 -49.298501 0.53382958 -63.681864 -84.747468 -3024.2317 0 525000 -3024.2317 -3024.2317 -4.8648383 -8.1619647 -9.1901257 2.7575755 -3024.2317 0 525100 -3024.2317 -3024.2317 -3.5718455 -5.2793988 -1.9399157 -3.4962219 -3024.2317 0 525200 -3024.2317 -3024.2317 -0.030211944 -0.061492583 -0.01671485 -0.012428398 -3024.2317 0 525300 -3024.2317 -3024.2317 -0.0013699647 0.0039119951 -0.00033763603 -0.0076842533 -3024.2317 0 525306 -3024.2317 -3024.2317 0.014448137 0.0068904405 0.01617073 0.020283241 -3024.2317 0 Loop time of 2.00623 on 1 procs for 646 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 = -3024.08474004 -3024.23170604 -3024.23170604 Force two-norm initial, final = 24.5717 2.55671e-05 Force max component initial, final = 23.3644 1.92621e-05 Final line search alpha, max atom move = 1 1.92621e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 60.29 Neigh | 0.51058 | 0.51058 | 0.51058 | 0.0 | 25.45 Comm | 0.090108 | 0.090108 | 0.090108 | 0.0 | 4.49 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.016885 | 0.016885 | 0.016885 | 0.0 | 0.84 Other | | 0.1789 | | | 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: 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 = 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 : 525306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525306 -3025.6074 -3025.6074 -7288.793 1413.1834 -1750.9869 -21528.575 -3025.6074 0 525400 -3025.7165 -3025.7165 562.74736 1539.6761 -102.00786 250.57383 -3025.7165 0 525500 -3025.7189 -3025.7189 -13.466001 -7.1310694 2.435697 -35.702631 -3025.7189 0 525600 -3025.7189 -3025.7189 -17.11506 -5.0380384 -25.148828 -21.158313 -3025.7189 0 525700 -3025.7189 -3025.7189 3.2000629 7.5896624 6.155582 -4.1450556 -3025.7189 0 525800 -3025.7189 -3025.7189 0.058051641 -2.0731912 0.56901712 1.678329 -3025.7189 0 525900 -3025.7189 -3025.7189 -4.148563e-05 -0.001079042 -0.0148182 0.015772785 -3025.7189 0 526000 -3025.7189 -3025.7189 -0.0093313655 -0.012565202 -0.010506451 -0.0049224434 -3025.7189 0 526100 -3025.7189 -3025.7189 -5.8518069e-05 0.00018855152 -0.0003583255 -5.7802278e-06 -3025.7189 0 526189 -3025.7189 -3025.7189 8.5370761e-08 2.1854905e-06 1.5862492e-06 -3.5156275e-06 -3025.7189 0 Loop time of 3.06808 on 1 procs for 883 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 = -3025.60744577 -3025.71892706 -3025.71892706 Force two-norm initial, final = 21.4831 4.28867e-09 Force max component initial, final = 20.4348 3.33726e-09 Final line search alpha, max atom move = 1 3.33726e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0933 | 2.0933 | 2.0933 | 0.0 | 68.23 Neigh | 0.56684 | 0.56684 | 0.56684 | 0.0 | 18.48 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 3.28 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.03 Other | | 0.3061 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 281 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526189 -3026.6793 -3026.6793 -5006.5662 806.06379 -1153.0526 -14672.71 -3026.6793 0 526200 -3026.7204 -3026.7204 -1198.9553 1151.4993 -2947.7857 -1800.5795 -3026.7204 0 526300 -3026.7308 -3026.7308 -316.78374 715.26771 -417.83514 -1247.7838 -3026.7308 0 526400 -3026.731 -3026.731 -97.318497 -166.02704 -47.84764 -78.080807 -3026.731 0 526500 -3026.731 -3026.731 4.3070354 3.5035353 3.9458017 5.4717692 -3026.731 0 526600 -3026.731 -3026.731 0.13673655 1.1395171 2.5014251 -3.2307325 -3026.731 0 526700 -3026.731 -3026.731 0.39766571 -0.17941192 0.2293379 1.1430712 -3026.731 0 526800 -3026.731 -3026.731 -0.16322138 0.31400847 -0.055113234 -0.74855938 -3026.731 0 526900 -3026.731 -3026.731 -0.60682321 -1.4638805 -0.18144268 -0.1751464 -3026.731 0 527000 -3026.731 -3026.731 0.20950523 0.67086314 -0.42511066 0.3827632 -3026.731 0 527093 -3026.731 -3026.731 0.21021967 0.27334912 0.39113549 -0.033825607 -3026.731 0 Loop time of 3.13211 on 1 procs for 904 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 = -3026.67929743 -3026.73100957 -3026.73100957 Force two-norm initial, final = 14.6472 0.000548831 Force max component initial, final = 13.9224 0.000371065 Final line search alpha, max atom move = 1 0.000371065 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2998 | 2.2998 | 2.2998 | 0.0 | 73.43 Neigh | 0.42608 | 0.42608 | 0.42608 | 0.0 | 13.60 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 3.63 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.05 Other | | 0.2905 | | | 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: 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 = 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 : 527093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527093 -3027.0294 -3027.0294 -1557.8751 64.498457 -213.58957 -4524.5341 -3027.0294 0 527100 -3027.0327 -3027.0327 191.71238 294.841 -30.398304 310.69443 -3027.0327 0 527200 -3027.0341 -3027.0341 288.79932 203.36495 533.02671 130.00631 -3027.0341 0 527300 -3027.0342 -3027.0342 2.3809564 2.0719332 1.8070743 3.2638616 -3027.0342 0 527400 -3027.0342 -3027.0342 1.653534 1.8816362 8.0357257 -4.9567599 -3027.0342 0 527500 -3027.0342 -3027.0342 0.20941114 0.39415258 0.11756873 0.11651211 -3027.0342 0 527600 -3027.0342 -3027.0342 -0.049966759 -0.039388242 0.11153439 -0.22204643 -3027.0342 0 527700 -3027.0342 -3027.0342 -0.0039531111 0.0061217367 0.016481157 -0.034462227 -3027.0342 0 527800 -3027.0342 -3027.0342 0.0020684756 -0.0016757034 -0.0017641716 0.0096453016 -3027.0342 0 527900 -3027.0342 -3027.0342 1.1938244e-06 1.2513354e-06 -8.5543844e-08 2.4156817e-06 -3027.0342 0 528000 -3027.0342 -3027.0342 -1.1044665e-07 2.2264464e-07 -5.4647504e-07 -7.5095522e-09 -3027.0342 0 528041 -3027.0342 -3027.0342 -7.7789562e-08 -1.4268578e-07 1.5732668e-08 -1.0641558e-07 -3027.0342 0 Loop time of 2.86564 on 1 procs for 948 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.02942524 -3027.03419143 -3027.03419143 Force two-norm initial, final = 4.50565 1.93557e-10 Force max component initial, final = 4.29217 1.35345e-10 Final line search alpha, max atom move = 1 1.35345e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0548 | 2.0548 | 2.0548 | 0.0 | 71.71 Neigh | 0.36582 | 0.36582 | 0.36582 | 0.0 | 12.77 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 5.23 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.04 Other | | 0.2937 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528041 -3026.5414 -3026.5414 2576.3071 -653.57184 936.09826 7446.395 -3026.5414 0 528100 -3026.5532 -3026.5532 -91.067212 109.4878 -2.0626792 -380.62676 -3026.5532 0 528200 -3026.5536 -3026.5536 3.8581109 6.1134258 -0.8178527 6.2787594 -3026.5536 0 528300 -3026.5536 -3026.5536 2.965299 -0.037113377 3.1035859 5.8294245 -3026.5536 0 528400 -3026.5536 -3026.5536 1.6802977 2.6810218 -1.739454 4.0993255 -3026.5536 0 528500 -3026.5536 -3026.5536 2.0613923 1.1982279 2.2884201 2.6975289 -3026.5536 0 528600 -3026.5536 -3026.5536 0.0065127715 0.006449408 -0.0041485139 0.01723742 -3026.5536 0 528700 -3026.5536 -3026.5536 0.0014933888 0.0016764067 -7.3074947e-05 0.0028768345 -3026.5536 0 528800 -3026.5536 -3026.5536 0.00016613168 9.8642617e-05 0.00022502162 0.00017473082 -3026.5536 0 528900 -3026.5536 -3026.5536 -8.1090655e-08 -2.8205995e-08 -5.0071002e-08 -1.6499497e-07 -3026.5536 0 528928 -3026.5536 -3026.5536 -2.3855721e-07 -2.0490671e-07 -2.3619542e-07 -2.7456949e-07 -3026.5536 0 Loop time of 2.9449 on 1 procs for 887 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.54139808 -3026.55360155 -3026.55360155 Force two-norm initial, final = 7.48157 5.5807e-10 Force max component initial, final = 7.06349 2.60443e-10 Final line search alpha, max atom move = 1 2.60443e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1098 | 2.1098 | 2.1098 | 0.0 | 71.64 Neigh | 0.43308 | 0.43308 | 0.43308 | 0.0 | 14.71 Comm | 0.095388 | 0.095388 | 0.095388 | 0.0 | 3.24 Output | 0.0080323 | 0.0080323 | 0.0080323 | 0.0 | 0.27 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.04 Other | | 0.2975 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 184 Dangerous builds = 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 : 528928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528928 -3025.35 -3025.35 6102.3783 -1704.7949 1905.8634 18106.066 -3025.35 0 529000 -3025.4175 -3025.4175 672.63661 638.74862 739.60439 639.5568 -3025.4175 0 529100 -3025.4194 -3025.4194 -27.472441 -85.211073 44.467839 -41.674088 -3025.4194 0 529200 -3025.4194 -3025.4194 10.902833 18.562295 25.045339 -10.899134 -3025.4194 0 529300 -3025.4194 -3025.4194 -2.1306418 -3.7508947 -2.0499185 -0.59111207 -3025.4194 0 529400 -3025.4194 -3025.4194 2.2964905 4.6375974 -0.63561026 2.8874843 -3025.4194 0 529500 -3025.4194 -3025.4194 0.037062508 0.5254906 -0.74717995 0.33287687 -3025.4194 0 529600 -3025.4194 -3025.4194 0.49000498 1.8025219 0.52495211 -0.8574591 -3025.4194 0 529700 -3025.4194 -3025.4194 -0.11809546 -0.038062703 -0.39064917 0.074425503 -3025.4194 0 529774 -3025.4194 -3025.4194 -0.04608306 -0.062862583 -0.11620741 0.040820811 -3025.4194 0 Loop time of 2.87318 on 1 procs for 846 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 = -3025.34997564 -3025.41943203 -3025.41943203 Force two-norm initial, final = 18.1767 0.000149779 Force max component initial, final = 17.1769 0.000110265 Final line search alpha, max atom move = 1 0.000110265 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1037 | 2.1037 | 2.1037 | 0.0 | 73.22 Neigh | 0.41215 | 0.41215 | 0.41215 | 0.0 | 14.34 Comm | 0.15484 | 0.15484 | 0.15484 | 0.0 | 5.39 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.04 Other | | 0.2013 | | | 7.01 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: 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 = 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 : 529774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529774 -3023.7556 -3023.7556 8727.5338 -2144.9684 2508.8888 25818.681 -3023.7556 0 529800 -3023.8767 -3023.8767 -3247.9422 -238.82249 -2889.6562 -6615.348 -3023.8767 0 529900 -3023.8857 -3023.8857 -63.38744 -136.62804 59.205967 -112.74024 -3023.8857 0 530000 -3023.8874 -3023.8874 6.5699167 63.411288 18.516858 -62.218396 -3023.8874 0 530100 -3023.8874 -3023.8874 2.6478923 2.739891 2.586986 2.6167998 -3023.8874 0 530200 -3023.8874 -3023.8874 -3.2331018 -9.6586276 -0.80482985 0.76415198 -3023.8874 0 530300 -3023.8874 -3023.8874 0.35987947 0.38259851 -2.1751995 2.8722394 -3023.8874 0 530400 -3023.8874 -3023.8874 0.028136958 0.032422976 0.043995343 0.0079925567 -3023.8874 0 530500 -3023.8874 -3023.8874 9.1274019e-05 -0.0016735321 -0.0013235237 0.0032708779 -3023.8874 0 530600 -3023.8874 -3023.8874 -3.5754697e-07 -3.6632426e-07 -5.0969283e-07 -1.9662383e-07 -3023.8874 0 530693 -3023.8874 -3023.8874 1.0846409e-08 -4.5092464e-08 6.0599686e-08 1.7032006e-08 -3023.8874 0 Loop time of 3.45229 on 1 procs for 919 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 = -3023.75560733 -3023.88741257 -3023.88741257 Force two-norm initial, final = 25.8335 8.08076e-11 Force max component initial, final = 24.5 5.75215e-11 Final line search alpha, max atom move = 1 5.75215e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4433 | 2.4433 | 2.4433 | 0.0 | 70.77 Neigh | 0.5668 | 0.5668 | 0.5668 | 0.0 | 16.42 Comm | 0.12338 | 0.12338 | 0.12338 | 0.0 | 3.57 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.03 Other | | 0.3175 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 236 Dangerous builds = 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 : 530693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530693 -3022.0434 -3022.0434 9785.7991 -2442.8453 2798.4254 29001.817 -3022.0434 0 530700 -3022.1532 -3022.1532 2221.2808 2180.6948 430.56892 4052.5788 -3022.1532 0 530800 -3022.2054 -3022.2054 435.0755 513.79657 346.80769 444.62223 -3022.2054 0 530900 -3022.2058 -3022.2058 -27.707469 6.4726698 45.47036 -135.06544 -3022.2058 0 531000 -3022.2059 -3022.2059 -9.5564349 -17.241562 6.4151802 -17.842923 -3022.2059 0 531100 -3022.2059 -3022.2059 -2.6242362 -0.97286851 -4.2787404 -2.6210995 -3022.2059 0 531200 -3022.2059 -3022.2059 -0.066443191 0.0719948 -0.44586979 0.17454542 -3022.2059 0 531300 -3022.2059 -3022.2059 -0.00037529286 -0.0019591789 0.0030127202 -0.0021794199 -3022.2059 0 531357 -3022.2059 -3022.2059 -0.00043390657 -0.00060145338 -0.00068016916 -2.0097163e-05 -3022.2059 0 Loop time of 2.0047 on 1 procs for 664 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 = -3022.04336279 -3022.20585581 -3022.20585581 Force two-norm initial, final = 29.0152 9.54448e-07 Force max component initial, final = 27.5306 6.4589e-07 Final line search alpha, max atom move = 1 6.4589e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3486 | 1.3486 | 1.3486 | 0.0 | 67.27 Neigh | 0.41571 | 0.41571 | 0.41571 | 0.0 | 20.74 Comm | 0.055452 | 0.055452 | 0.055452 | 0.0 | 2.77 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.04 Other | | 0.1839 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 531357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531357 -3021.2479 -3021.2479 5064.6956 1147.2532 -1156.7338 15203.567 -3021.2479 0 531400 -3021.2927 -3021.2927 42.57974 444.64976 -31.635731 -285.27481 -3021.2927 0 531500 -3021.2945 -3021.2945 -58.781022 -14.894804 -61.34162 -100.10664 -3021.2945 0 531600 -3021.2945 -3021.2945 -6.1508906 -3.6920167 -8.9510884 -5.8095668 -3021.2945 0 531700 -3021.2945 -3021.2945 16.781305 4.1684345 20.821831 25.353649 -3021.2945 0 531800 -3021.2945 -3021.2945 0.28428993 0.052536103 -0.10812272 0.90845641 -3021.2945 0 531900 -3021.2945 -3021.2945 -0.033331179 -0.0382156 -0.058238969 -0.0035389691 -3021.2945 0 531950 -3021.2945 -3021.2945 -0.012567345 -0.011967117 -0.012579021 -0.013155898 -3021.2945 0 Loop time of 2.13185 on 1 procs for 593 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 = -3021.24786736 -3021.29453149 -3021.29453149 Force two-norm initial, final = 15.1751 3.48187e-05 Force max component initial, final = 14.4384 1.24934e-05 Final line search alpha, max atom move = 1 1.24934e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 68.45 Neigh | 0.41082 | 0.41082 | 0.41082 | 0.0 | 19.27 Comm | 0.065043 | 0.065043 | 0.065043 | 0.0 | 3.05 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.03 Other | | 0.196 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 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 : 531950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531950 -3019.4391 -3019.4391 9880.8557 -2547.9253 2221.4116 29969.081 -3019.4391 0 532000 -3019.6027 -3019.6027 -845.48494 -678.74284 -1518.9141 -338.79793 -3019.6027 0 532100 -3019.6086 -3019.6086 -95.588152 -95.065086 113.84162 -305.54099 -3019.6086 0 532200 -3019.6086 -3019.6086 -8.3089972 -17.53634 5.0118999 -12.402551 -3019.6086 0 532300 -3019.6086 -3019.6086 0.98986892 -3.8145888 4.0839329 2.7002627 -3019.6086 0 532400 -3019.6086 -3019.6086 -1.4841914 -0.0095371871 -3.1358632 -1.3071739 -3019.6086 0 532430 -3019.6086 -3019.6086 -0.081805443 -0.053191131 -0.040402258 -0.15182294 -3019.6086 0 Loop time of 1.90749 on 1 procs for 480 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 = -3019.43906846 -3019.60863595 -3019.60863595 Force two-norm initial, final = 29.916 0.000169053 Force max component initial, final = 28.4673 0.000144209 Final line search alpha, max atom move = 1 0.000144209 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2487 | 1.2487 | 1.2487 | 0.0 | 65.46 Neigh | 0.40178 | 0.40178 | 0.40178 | 0.0 | 21.06 Comm | 0.099962 | 0.099962 | 0.099962 | 0.0 | 5.24 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.03 Other | | 0.1564 | | | 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: 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 = 201 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532430 -3017.9583 -3017.9583 8926.1743 -2452.4273 1942.5315 27288.419 -3017.9583 0 532500 -3018.0952 -3018.0952 -234.49359 -1290.8498 508.8714 78.497616 -3018.0952 0 532600 -3018.0978 -3018.0978 -0.013925633 440.00208 95.737788 -535.78164 -3018.0978 0 532700 -3018.0979 -3018.0979 56.088804 129.48141 -32.406283 71.191284 -3018.0979 0 532800 -3018.0979 -3018.0979 -2.6547138 -1.3413676 -4.1195309 -2.5032428 -3018.0979 0 532900 -3018.0979 -3018.0979 -0.08638753 -0.77244861 -1.1305443 1.6438303 -3018.0979 0 533000 -3018.0979 -3018.0979 -0.088587607 -0.13893675 -0.048603121 -0.078222949 -3018.0979 0 533100 -3018.0979 -3018.0979 -3.9319532e-05 -0.00080320212 0.00040687397 0.00027836955 -3018.0979 0 533200 -3018.0979 -3018.0979 6.1925247e-06 -7.5001499e-06 1.536675e-05 1.0710974e-05 -3018.0979 0 533255 -3018.0979 -3018.0979 4.0039902e-07 2.2974515e-07 5.5025276e-07 4.2119916e-07 -3018.0979 0 Loop time of 3.02107 on 1 procs for 825 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 = -3017.95829438 -3018.09794284 -3018.09794284 Force two-norm initial, final = 27.2294 7.68533e-10 Force max component initial, final = 25.9325 5.23102e-10 Final line search alpha, max atom move = 1 5.23102e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0249 | 2.0249 | 2.0249 | 0.0 | 67.02 Neigh | 0.61522 | 0.61522 | 0.61522 | 0.0 | 20.36 Comm | 0.093982 | 0.093982 | 0.093982 | 0.0 | 3.11 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.03 Other | | 0.2859 | | | 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: 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 = 249 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533255 -3016.6998 -3016.6998 7703.9604 -2191.6075 1682.8401 23620.649 -3016.6998 0 533300 -3016.7994 -3016.7994 -492.93951 -104.83568 -548.65312 -825.32974 -3016.7994 0 533400 -3016.8044 -3016.8044 -22.841085 -13.990272 -11.603058 -42.929927 -3016.8044 0 533500 -3016.8045 -3016.8045 62.335039 72.917639 22.481344 91.606133 -3016.8045 0 533600 -3016.8045 -3016.8045 -21.525938 -21.977006 -13.824707 -28.776099 -3016.8045 0 533700 -3016.8045 -3016.8045 -0.14724594 -0.052231491 -0.07812528 -0.31138106 -3016.8045 0 533800 -3016.8045 -3016.8045 0.0028846667 -0.058014434 -0.010656855 0.07732529 -3016.8045 0 533900 -3016.8045 -3016.8045 7.6499282e-06 -2.127733e-05 -8.2580539e-05 0.00012680765 -3016.8045 0 534000 -3016.8045 -3016.8045 -1.821645e-07 -1.0269669e-06 1.4495299e-06 -9.6905646e-07 -3016.8045 0 534100 -3016.8045 -3016.8045 -9.091588e-08 -9.078454e-08 -3.8897534e-07 2.0701224e-07 -3016.8045 0 534123 -3016.8045 -3016.8045 -5.4657565e-08 -4.9156337e-08 -5.3992386e-08 -6.0823971e-08 -3016.8045 0 Loop time of 3.0144 on 1 procs for 868 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.69976237 -3016.80451502 -3016.80451502 Force two-norm initial, final = 23.5624 1.28017e-10 Force max component initial, final = 22.4563 5.78248e-11 Final line search alpha, max atom move = 1 5.78248e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1686 | 2.1686 | 2.1686 | 0.0 | 71.94 Neigh | 0.47871 | 0.47871 | 0.47871 | 0.0 | 15.88 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 4.04 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.03 Other | | 0.2441 | | | 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: 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 = 213 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 : 534123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534123 -3015.6741 -3015.6741 6355.7605 -1980.7579 1387.3877 19660.652 -3015.6741 0 534200 -3015.7438 -3015.7438 -114.05314 -151.39362 -23.292114 -167.47367 -3015.7438 0 534300 -3015.7459 -3015.7459 -24.339086 -50.414523 -44.269222 21.666488 -3015.7459 0 534400 -3015.746 -3015.746 -3.1517793 -5.7979433 -3.104002 -0.55339262 -3015.746 0 534500 -3015.746 -3015.746 -29.488049 -31.40904 -10.315983 -46.739123 -3015.746 0 534600 -3015.746 -3015.746 -0.28012978 -0.16436069 -0.10434342 -0.57168524 -3015.746 0 534700 -3015.746 -3015.746 -0.024930823 -0.0070481923 -0.034798854 -0.032945422 -3015.746 0 534800 -3015.746 -3015.746 -0.090801897 0.012050751 -0.080351018 -0.20410542 -3015.746 0 534900 -3015.746 -3015.746 9.2889461e-05 0.0032559832 0.0028687756 -0.0058460904 -3015.746 0 534985 -3015.746 -3015.746 -1.5641063e-06 -1.0843253e-06 -1.8742824e-06 -1.7337112e-06 -3015.746 0 Loop time of 3.16347 on 1 procs for 862 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 = -3015.6741278 -3015.74596816 -3015.74596816 Force two-norm initial, final = 19.6005 3.69475e-09 Force max component initial, final = 18.6984 1.78304e-09 Final line search alpha, max atom move = 1 1.78304e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.275 | 2.275 | 2.275 | 0.0 | 71.91 Neigh | 0.52094 | 0.52094 | 0.52094 | 0.0 | 16.47 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 4.08 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.03 Other | | 0.2373 | | | 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: 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 = 199 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534985 -3014.8829 -3014.8829 4819.7577 -1585.2571 1012.1132 15032.417 -3014.8829 0 535000 -3014.9194 -3014.9194 -4954.2509 -2205.8456 -9189.2811 -3467.6259 -3014.9194 0 535100 -3014.9261 -3014.9261 -66.251717 34.764033 -177.49554 -56.023647 -3014.9261 0 535200 -3014.9262 -3014.9262 -5.6382572 -2.1546654 4.1812749 -18.941381 -3014.9262 0 535300 -3014.9262 -3014.9262 0.85067561 1.939387 -14.566725 15.179365 -3014.9262 0 535400 -3014.9262 -3014.9262 -0.85770636 0.93533893 0.0064247607 -3.5148828 -3014.9262 0 535500 -3014.9262 -3014.9262 -0.64444672 -0.56495127 -0.733514 -0.63487488 -3014.9262 0 535600 -3014.9262 -3014.9262 -0.072790386 -0.10735983 -0.021229248 -0.089782078 -3014.9262 0 535700 -3014.9262 -3014.9262 -0.0034128792 -0.15135323 -0.064557734 0.20567233 -3014.9262 0 535800 -3014.9262 -3014.9262 -3.9396185e-05 -0.00011973376 1.2989863e-05 -1.144466e-05 -3014.9262 0 535900 -3014.9262 -3014.9262 -2.5575408e-06 -3.3817255e-05 6.3978829e-06 1.9746749e-05 -3014.9262 0 535937 -3014.9262 -3014.9262 1.2596594e-07 -7.4872997e-07 1.629987e-06 -5.0335922e-07 -3014.9262 0 Loop time of 3.21355 on 1 procs for 952 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 = -3014.88286399 -3014.92615957 -3014.92615957 Force two-norm initial, final = 14.9999 2.47096e-09 Force max component initial, final = 14.3011 1.55103e-09 Final line search alpha, max atom move = 1 1.55103e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3946 | 2.3946 | 2.3946 | 0.0 | 74.52 Neigh | 0.41343 | 0.41343 | 0.41343 | 0.0 | 12.87 Comm | 0.14144 | 0.14144 | 0.14144 | 0.0 | 4.40 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.03 Other | | 0.2627 | | | 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 238 Dangerous builds = 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 : 535937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535937 -3014.3207 -3014.3207 3329.1003 -1343.4564 707.68523 10623.072 -3014.3207 0 536000 -3014.342 -3014.342 -234.62272 161.95955 -430.06609 -435.76161 -3014.342 0 536100 -3014.3427 -3014.3427 -17.867969 -33.792961 16.803143 -36.61409 -3014.3427 0 536200 -3014.3427 -3014.3427 -1.3189255 1.2376355 -0.63028762 -4.5641244 -3014.3427 0 536300 -3014.3427 -3014.3427 1.4161561 3.2047267 0.13385463 0.90988701 -3014.3427 0 536400 -3014.3427 -3014.3427 0.099857982 0.14030301 -0.05483514 0.21410608 -3014.3427 0 536500 -3014.3427 -3014.3427 -0.094846139 -0.0083371509 -0.30218722 0.025985949 -3014.3427 0 536529 -3014.3427 -3014.3427 0.021443594 0.10915012 -0.12274961 0.077930274 -3014.3427 0 Loop time of 2.13809 on 1 procs for 592 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 = -3014.32072821 -3014.34270841 -3014.34270841 Force two-norm initial, final = 10.6227 0.000225543 Force max component initial, final = 10.1087 0.000116825 Final line search alpha, max atom move = 1 0.000116825 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 66.70 Neigh | 0.32323 | 0.32323 | 0.32323 | 0.0 | 15.12 Comm | 0.14555 | 0.14555 | 0.14555 | 0.0 | 6.81 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.03 Other | | 0.2423 | | | 11.33 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: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 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 : 536529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536529 -3013.9852 -3013.9852 2154.9241 -530.17778 487.55871 6507.3914 -3013.9852 0 536600 -3013.9931 -3013.9931 8.1586422 478.65342 -10.45655 -443.72094 -3013.9931 0 536700 -3013.9933 -3013.9933 -19.131412 -15.019135 -36.088144 -6.2869553 -3013.9933 0 536800 -3013.9933 -3013.9933 -6.9098963 2.848885 -10.9039 -12.674674 -3013.9933 0 536900 -3013.9933 -3013.9933 2.2315568 5.0084822 2.1492616 -0.46307331 -3013.9933 0 537000 -3013.9933 -3013.9933 0.16999642 0.74556769 -0.52676735 0.29118892 -3013.9933 0 537100 -3013.9933 -3013.9933 0.055056049 0.18923066 0.2447698 -0.26883232 -3013.9933 0 537200 -3013.9933 -3013.9933 0.0011363025 0.0087832929 -0.074734495 0.06936011 -3013.9933 0 537300 -3013.9933 -3013.9933 1.9687891e-05 -0.00028435061 -0.00037907657 0.00072249085 -3013.9933 0 537400 -3013.9933 -3013.9933 3.6357356e-06 -3.7256584e-06 6.9559948e-06 7.6768704e-06 -3013.9933 0 537445 -3013.9933 -3013.9933 -4.6512116e-08 -4.4665144e-08 -4.4577938e-08 -5.0293265e-08 -3013.9933 0 Loop time of 3.14547 on 1 procs for 916 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 = -3013.98519009 -3013.99331851 -3013.99331851 Force two-norm initial, final = 6.47164 9.41692e-11 Force max component initial, final = 6.1934 4.78667e-11 Final line search alpha, max atom move = 1 4.78667e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3708 | 2.3708 | 2.3708 | 0.0 | 75.37 Neigh | 0.38111 | 0.38111 | 0.38111 | 0.0 | 12.12 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 3.39 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.03 Other | | 0.2857 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 187 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537445 -3013.8732 -3013.8732 711.47357 -173.03274 149.72785 2157.7256 -3013.8732 0 537500 -3013.8741 -3013.8741 -102.54563 -109.67815 -44.046963 -153.91178 -3013.8741 0 537600 -3013.8741 -3013.8741 -6.1586859 -0.66371729 -9.3697079 -8.4426326 -3013.8741 0 537700 -3013.8741 -3013.8741 -0.94659481 1.0214058 -5.0367331 1.1755429 -3013.8741 0 537800 -3013.8741 -3013.8741 -0.23467972 -0.20159719 -0.2470626 -0.25537936 -3013.8741 0 537900 -3013.8741 -3013.8741 0.0028571797 0.017903731 -0.0068291719 -0.0025030204 -3013.8741 0 538000 -3013.8741 -3013.8741 -0.00029240138 -0.00032185338 -0.00026279249 -0.00029255825 -3013.8741 0 538100 -3013.8741 -3013.8741 -4.6920999e-06 9.4797643e-06 1.3937186e-05 -3.7493249e-05 -3013.8741 0 538170 -3013.8741 -3013.8741 1.4577807e-08 4.3558981e-09 -2.6448439e-08 6.5825961e-08 -3013.8741 0 Loop time of 1.24192 on 1 procs for 725 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 = -3013.87316718 -3013.87410291 -3013.87410291 Force two-norm initial, final = 2.14808 1.79287e-10 Force max component initial, final = 2.05384 6.26569e-11 Final line search alpha, max atom move = 1 6.26569e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98804 | 0.98804 | 0.98804 | 0.0 | 79.56 Neigh | 0.088829 | 0.088829 | 0.088829 | 0.0 | 7.15 Comm | 0.044901 | 0.044901 | 0.044901 | 0.0 | 3.62 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1192 | | | 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: 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 = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538170 -3013.9847 -3013.9847 -620.38592 232.18592 -100.8784 -1992.4653 -3013.9847 0 538200 -3013.9854 -3013.9854 -372.05559 -322.53327 -348.32998 -445.30353 -3013.9854 0 538300 -3013.9854 -3013.9854 -2.1429454 -7.2183294 -31.684949 32.474443 -3013.9854 0 538400 -3013.9854 -3013.9854 -0.69803622 -0.35394603 -0.86125101 -0.87891162 -3013.9854 0 538500 -3013.9854 -3013.9854 1.3474889 0.0036852127 1.7084033 2.3303782 -3013.9854 0 538600 -3013.9854 -3013.9854 0.012975274 0.028718224 0.014859025 -0.0046514275 -3013.9854 0 538700 -3013.9854 -3013.9854 -0.0022434882 -0.0088264585 -0.00038806706 0.002484061 -3013.9854 0 538800 -3013.9854 -3013.9854 -0.00014748383 0.00018356761 -0.00030524374 -0.00032077536 -3013.9854 0 538900 -3013.9854 -3013.9854 -6.9217039e-07 4.1668002e-07 -5.0626967e-06 2.5695055e-06 -3013.9854 0 538959 -3013.9854 -3013.9854 1.4864416e-06 1.5153366e-06 1.4466223e-06 1.4973659e-06 -3013.9854 0 Loop time of 1.34346 on 1 procs for 789 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 = -3013.98465539 -3013.98542963 -3013.98542963 Force two-norm initial, final = 1.98345 3.67383e-09 Force max component initial, final = 1.89661 1.44238e-09 Final line search alpha, max atom move = 1 1.44238e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 76.82 Neigh | 0.11817 | 0.11817 | 0.11817 | 0.0 | 8.80 Comm | 0.051673 | 0.051673 | 0.051673 | 0.0 | 3.85 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1406 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 538959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538959 -3014.3198 -3014.3198 -1892.079 647.87424 -395.633 -5928.4782 -3014.3198 0 539000 -3014.3267 -3014.3267 9.9256039 -17.010902 76.360285 -29.572571 -3014.3267 0 539100 -3014.3271 -3014.3271 -165.40602 -414.01133 -323.25279 241.04608 -3014.3271 0 539200 -3014.3271 -3014.3271 -6.9897087 -7.4665086 -7.2117585 -6.2908592 -3014.3271 0 539300 -3014.3271 -3014.3271 0.96643162 0.99411108 1.2066198 0.69856395 -3014.3271 0 539400 -3014.3271 -3014.3271 -0.0017763341 -0.0045801963 0.0039056734 -0.0046544793 -3014.3271 0 539500 -3014.3271 -3014.3271 -1.1458138e-05 -5.3370104e-05 -8.8356148e-05 0.00010735184 -3014.3271 0 539585 -3014.3271 -3014.3271 -4.3222389e-08 1.9122447e-08 -5.2592803e-07 3.7713842e-07 -3014.3271 0 Loop time of 2.40283 on 1 procs for 626 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.31979202 -3014.32708313 -3014.32708313 Force two-norm initial, final = 5.91416 4.06827e-09 Force max component initial, final = 5.64308 1.03311e-09 Final line search alpha, max atom move = 1 1.03311e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7149 | 1.7149 | 1.7149 | 0.0 | 71.37 Neigh | 0.34439 | 0.34439 | 0.34439 | 0.0 | 14.33 Comm | 0.088865 | 0.088865 | 0.088865 | 0.0 | 3.70 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.03 Other | | 0.2538 | | | 10.56 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: 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 = 170 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539585 -3014.8805 -3014.8805 -3106.978 1123.9426 -655.52403 -9789.3526 -3014.8805 0 539600 -3014.8973 -3014.8973 -368.82442 -1901.7943 -1620.5942 2415.9153 -3014.8973 0 539700 -3014.9006 -3014.9006 -743.14717 -697.64404 -288.61349 -1243.184 -3014.9006 0 539800 -3014.9008 -3014.9008 17.580931 25.565068 20.489328 6.6883972 -3014.9008 0 539900 -3014.9008 -3014.9008 1.0599034 -3.5961721 5.6864855 1.0893967 -3014.9008 0 540000 -3014.9008 -3014.9008 -1.2845728 -1.9170253 -1.9884829 0.051789834 -3014.9008 0 540100 -3014.9008 -3014.9008 -0.18926053 -0.045175521 -0.26152383 -0.26108225 -3014.9008 0 540184 -3014.9008 -3014.9008 -0.2907788 -0.38063836 -0.11448859 -0.37720944 -3014.9008 0 Loop time of 2.62477 on 1 procs for 599 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.88049664 -3014.90079489 -3014.90079489 Force two-norm initial, final = 9.77283 0.000731616 Force max component initial, final = 9.31712 0.000362207 Final line search alpha, max atom move = 1 0.000362207 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 69.88 Neigh | 0.52373 | 0.52373 | 0.52373 | 0.0 | 19.95 Comm | 0.081848 | 0.081848 | 0.081848 | 0.0 | 3.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.03 Other | | 0.1841 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 228 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540184 -3015.6707 -3015.6707 -4420.2671 1360.3374 -981.21188 -13639.927 -3015.6707 0 540200 -3015.705 -3015.705 -1631.3107 156.18495 -1376.7439 -3673.3732 -3015.705 0 540300 -3015.7103 -3015.7103 49.612464 86.650707 22.484211 39.702474 -3015.7103 0 540400 -3015.7105 -3015.7105 -6.2056517 -9.5888113 1.2371841 -10.265328 -3015.7105 0 540500 -3015.7105 -3015.7105 -6.898441 -14.417176 -3.3171783 -2.9609686 -3015.7105 0 540600 -3015.7105 -3015.7105 -0.7429473 -1.0052616 -0.70237927 -0.52120101 -3015.7105 0 540700 -3015.7105 -3015.7105 1.4223796 0.1145239 4.1878087 -0.035193764 -3015.7105 0 540747 -3015.7105 -3015.7105 -0.87351264 -1.3649296 -0.3357627 -0.91984559 -3015.7105 0 Loop time of 2.20867 on 1 procs for 563 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 = -3015.67066096 -3015.71048038 -3015.71048038 Force two-norm initial, final = 13.596 0.00164451 Force max component initial, final = 12.9797 0.00129851 Final line search alpha, max atom move = 1 0.00129851 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 65.83 Neigh | 0.49542 | 0.49542 | 0.49542 | 0.0 | 22.43 Comm | 0.069365 | 0.069365 | 0.069365 | 0.0 | 3.14 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.03 Other | | 0.1892 | | | 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: 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 = 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 : 540747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540747 -3016.6946 -3016.6946 -5514.5663 1704.5957 -1167.2233 -17081.071 -3016.6946 0 540800 -3016.7564 -3016.7564 -438.21137 520.59259 -513.51259 -1321.7141 -3016.7564 0 540900 -3016.7592 -3016.7592 -150.19089 -278.58596 22.590472 -194.57718 -3016.7592 0 541000 -3016.7593 -3016.7593 -84.51464 -99.748151 -128.58918 -25.206589 -3016.7593 0 541100 -3016.7593 -3016.7593 6.3012604 6.8998547 7.9332416 4.070685 -3016.7593 0 541200 -3016.7593 -3016.7593 1.6421203 1.1733114 3.6033216 0.14972773 -3016.7593 0 541300 -3016.7593 -3016.7593 0.12507521 -0.036544682 0.18220507 0.22956525 -3016.7593 0 541400 -3016.7593 -3016.7593 0.18966089 0.26911846 0.048995314 0.25086889 -3016.7593 0 541500 -3016.7593 -3016.7593 -0.0029183033 0.0012768719 -0.0077356038 -0.0022961781 -3016.7593 0 541533 -3016.7593 -3016.7593 0.0015061708 -0.0004225451 0.0046655732 0.0002754842 -3016.7593 0 Loop time of 2.86193 on 1 procs for 786 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.69463235 -3016.75928132 -3016.75928132 Force two-norm initial, final = 17.0356 1.20691e-05 Force max component initial, final = 16.2503 4.43742e-06 Final line search alpha, max atom move = 1 4.43742e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0064 | 2.0064 | 2.0064 | 0.0 | 70.11 Neigh | 0.49834 | 0.49834 | 0.49834 | 0.0 | 17.41 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 4.40 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.03 Other | | 0.2303 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541533 -3017.9502 -3017.9502 -6665.6185 1837.4987 -1442.9956 -20391.358 -3017.9502 0 541600 -3018.0405 -3018.0405 -79.84129 -23.496344 -138.2456 -77.781929 -3018.0405 0 541700 -3018.0438 -3018.0438 -6.794918 35.03707 -10.410919 -45.010905 -3018.0438 0 541800 -3018.0439 -3018.0439 -66.165088 -57.718145 -70.292386 -70.484733 -3018.0439 0 541900 -3018.0439 -3018.0439 1.9353435 1.7666064 1.4482394 2.5911847 -3018.0439 0 542000 -3018.0439 -3018.0439 0.16247663 -0.0738704 0.65971828 -0.098417998 -3018.0439 0 542100 -3018.0439 -3018.0439 0.31907298 0.27272983 0.38134199 0.30314712 -3018.0439 0 542200 -3018.0439 -3018.0439 -0.20584694 -0.074154111 -0.074262137 -0.46912458 -3018.0439 0 542300 -3018.0439 -3018.0439 0.04663795 0.021452196 0.064134916 0.054326738 -3018.0439 0 542400 -3018.0439 -3018.0439 0.0027759811 0.0014271905 0.0043591816 0.0025415714 -3018.0439 0 542500 -3018.0439 -3018.0439 1.5510505e-06 1.8950632e-06 1.5758265e-05 -1.3000176e-05 -3018.0439 0 542576 -3018.0439 -3018.0439 1.9387095e-08 6.9646165e-08 -8.7728433e-08 7.6243554e-08 -3018.0439 0 Loop time of 3.57189 on 1 procs for 1043 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 = -3017.95020731 -3018.04391764 -3018.04391764 Force two-norm initial, final = 20.3272 3.50507e-10 Force max component initial, final = 19.3936 8.34088e-11 Final line search alpha, max atom move = 1 8.34088e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7268 | 2.7268 | 2.7268 | 0.0 | 76.34 Neigh | 0.35258 | 0.35258 | 0.35258 | 0.0 | 9.87 Comm | 0.13911 | 0.13911 | 0.13911 | 0.0 | 3.89 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.03 Other | | 0.352 | | | 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: 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 = 202 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542576 -3019.4218 -3019.4218 -7578.007 2032.6565 -1617.2583 -23149.419 -3019.4218 0 542600 -3019.534 -3019.534 680.20306 765.91058 602.37417 672.32442 -3019.534 0 542700 -3019.5447 -3019.5447 147.93917 314.17238 155.24679 -25.601657 -3019.5447 0 542800 -3019.5455 -3019.5455 -56.436295 73.78459 -121.35007 -121.74341 -3019.5455 0 542900 -3019.5455 -3019.5455 -8.1461041 -6.0396593 -18.869372 0.4707185 -3019.5455 0 543000 -3019.5455 -3019.5455 -6.4274588 -9.9604531 -15.853913 6.5319897 -3019.5455 0 543100 -3019.5455 -3019.5455 0.69411939 1.9404314 -0.43074344 0.57267024 -3019.5455 0 543138 -3019.5455 -3019.5455 -0.00608369 -0.27629521 0.22594567 0.032098471 -3019.5455 0 Loop time of 2.25172 on 1 procs for 562 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 = -3019.42177981 -3019.545489 -3019.545489 Force two-norm initial, final = 23.0823 0.000557789 Force max component initial, final = 22.0087 0.000262552 Final line search alpha, max atom move = 1 0.000262552 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5404 | 1.5404 | 1.5404 | 0.0 | 68.41 Neigh | 0.5134 | 0.5134 | 0.5134 | 0.0 | 22.80 Comm | 0.059371 | 0.059371 | 0.059371 | 0.0 | 2.64 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.010142 | 0.010142 | 0.010142 | 0.0 | 0.45 Other | | 0.1282 | | | 5.70 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: 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 = 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 : 543138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543138 -3021.0725 -3021.0725 -8354.778 1983.7906 -1747.4028 -25300.722 -3021.0725 0 543200 -3021.2168 -3021.2168 170.96218 597.50182 323.20124 -407.81653 -3021.2168 0 543300 -3021.2224 -3021.2224 -592.73947 -658.61319 -420.41774 -699.18749 -3021.2224 0 543400 -3021.2225 -3021.2225 1.5547625 -0.57502509 8.4230406 -3.1837281 -3021.2225 0 543500 -3021.2225 -3021.2225 -11.61772 -22.576854 -12.634878 0.35857132 -3021.2225 0 543600 -3021.2225 -3021.2225 0.573818 -2.7116639 2.3376622 2.0954556 -3021.2225 0 543700 -3021.2225 -3021.2225 0.15873908 0.081027386 0.17887574 0.21631413 -3021.2225 0 543712 -3021.2225 -3021.2225 -0.061841689 0.12751363 0.13502385 -0.44806255 -3021.2225 0 Loop time of 2.25596 on 1 procs for 574 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.07252185 -3021.22252274 -3021.22252274 Force two-norm initial, final = 25.2084 0.000473311 Force max component initial, final = 24.0441 0.000425825 Final line search alpha, max atom move = 1 0.000425825 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4696 | 1.4696 | 1.4696 | 0.0 | 65.14 Neigh | 0.43236 | 0.43236 | 0.43236 | 0.0 | 19.17 Comm | 0.099462 | 0.099462 | 0.099462 | 0.0 | 4.41 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.03 Other | | 0.2537 | | | 11.25 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: 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 = 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 : 543712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543712 -3022.8265 -3022.8265 -8538.3123 1853.5981 -1690.0362 -25778.499 -3022.8265 0 543800 -3022.9841 -3022.9841 -575.20007 -1842.9275 739.50661 -622.17935 -3022.9841 0 543900 -3022.9867 -3022.9867 15.397005 6.356447 20.718896 19.115671 -3022.9867 0 544000 -3022.9867 -3022.9867 16.688025 35.31857 39.351723 -24.606218 -3022.9867 0 544100 -3022.9868 -3022.9868 1.1384301 -1.1005248 1.9509604 2.5648547 -3022.9868 0 544200 -3022.9868 -3022.9868 -0.25712519 -0.099203655 -0.35715275 -0.31501917 -3022.9868 0 544300 -3022.9868 -3022.9868 -0.093401061 -0.1663252 0.0019944969 -0.11587248 -3022.9868 0 544400 -3022.9868 -3022.9868 -0.65630536 -1.3381349 0.10495469 -0.73573582 -3022.9868 0 544500 -3022.9868 -3022.9868 -0.065492755 -0.065187337 -0.068180028 -0.063110901 -3022.9868 0 544600 -3022.9868 -3022.9868 0.02802358 0.029402201 0.069857623 -0.015189084 -3022.9868 0 544700 -3022.9868 -3022.9868 0.024619254 0.035025735 0.01567699 0.023155036 -3022.9868 0 544800 -3022.9868 -3022.9868 -0.0017710654 -0.0032532784 -0.0042131788 0.0021532609 -3022.9868 0 544900 -3022.9868 -3022.9868 -6.9099422e-06 -2.410698e-05 1.2232825e-05 -8.8556724e-06 -3022.9868 0 545000 -3022.9868 -3022.9868 2.4398857e-07 4.4714427e-07 2.8167378e-07 3.147661e-09 -3022.9868 0 545100 -3022.9868 -3022.9868 -9.1093022e-09 2.2849646e-07 -3.0571511e-07 4.9890742e-08 -3022.9868 0 545200 -3022.9868 -3022.9868 -1.759531e-08 -2.8169152e-08 -2.1203957e-10 -2.4404739e-08 -3022.9868 0 545201 -3022.9868 -3022.9868 5.0439661e-08 8.7778577e-09 6.5703795e-08 7.683733e-08 -3022.9868 0 Loop time of 5.00989 on 1 procs for 1489 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 = -3022.82654881 -3022.98677538 -3022.98677538 Force two-norm initial, final = 25.6986 1.10471e-10 Force max component initial, final = 24.4872 7.29927e-11 Final line search alpha, max atom move = 1 7.29927e-11 Iterations, force evaluations = 1489 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8639 | 3.8639 | 3.8639 | 0.0 | 77.13 Neigh | 0.50278 | 0.50278 | 0.50278 | 0.0 | 10.04 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 4.01 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.01 Modify | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.03 Other | | 0.44 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 251 Dangerous builds = 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 : 545201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545201 -3024.5395 -3024.5395 -8186.0916 1517.328 -1714.8756 -24360.727 -3024.5395 0 545300 -3024.6833 -3024.6833 130.30241 169.87658 131.26703 89.763614 -3024.6833 0 545400 -3024.6846 -3024.6846 -6.4027683 -59.287519 1.3323749 38.746839 -3024.6846 0 545500 -3024.6846 -3024.6846 6.9210386 5.4096344 7.5903573 7.7631243 -3024.6846 0 545600 -3024.6846 -3024.6846 -6.6116751 -4.3489629 -14.098095 -1.3879668 -3024.6846 0 545700 -3024.6846 -3024.6846 -0.98664775 -2.7857 -0.48544194 0.31119864 -3024.6846 0 545800 -3024.6846 -3024.6846 0.84105802 0.14091545 2.4089235 -0.026664865 -3024.6846 0 545900 -3024.6846 -3024.6846 -0.66266272 -0.92365098 0.4208106 -1.4851478 -3024.6846 0 546000 -3024.6846 -3024.6846 0.14250169 0.2723649 0.45286006 -0.29771987 -3024.6846 0 546100 -3024.6846 -3024.6846 0.011860393 0.026147258 0.014470062 -0.0050361413 -3024.6846 0 546195 -3024.6846 -3024.6846 -0.0032491592 -0.0011102307 -0.0052290704 -0.0034081764 -3024.6846 0 Loop time of 3.59975 on 1 procs for 994 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 = -3024.53947588 -3024.68459094 -3024.68459094 Force two-norm initial, final = 24.2967 1.03556e-05 Force max component initial, final = 23.1302 4.96323e-06 Final line search alpha, max atom move = 1 4.96323e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5915 | 2.5915 | 2.5915 | 0.0 | 71.99 Neigh | 0.59713 | 0.59713 | 0.59713 | 0.0 | 16.59 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 3.33 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.03 Other | | 0.2901 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 546195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546195 -3025.9872 -3025.9872 -6969.9714 784.07432 -1319.8467 -20374.142 -3025.9872 0 546200 -3026.053 -3026.053 -6881.7361 -3849.9065 -6701.4152 -10093.887 -3026.053 0 546300 -3026.0851 -3026.0851 176.36758 271.4887 -323.61433 581.22836 -3026.0851 0 546400 -3026.0863 -3026.0863 -13.564984 -20.253337 -20.345425 -0.096190465 -3026.0863 0 546500 -3026.0863 -3026.0863 23.458695 26.831969 39.612203 3.9319138 -3026.0863 0 546600 -3026.0863 -3026.0863 -1.8660757 -1.6600722 3.3781526 -7.3163075 -3026.0863 0 546700 -3026.0863 -3026.0863 -2.6378584 -5.1075749 -2.4059308 -0.4000696 -3026.0863 0 546800 -3026.0863 -3026.0863 0.16301077 1.1370725 0.31666675 -0.96470699 -3026.0863 0 546900 -3026.0863 -3026.0863 -0.0030691636 -0.0015329458 0.0074453205 -0.015119866 -3026.0863 0 547000 -3026.0863 -3026.0863 -4.4114255e-05 0.00038550115 0.00011239374 -0.00063023766 -3026.0863 0 547100 -3026.0863 -3026.0863 1.4673875e-07 1.0223696e-06 -8.4425068e-07 2.620973e-07 -3026.0863 0 547121 -3026.0863 -3026.0863 -1.2323534e-07 -3.0516387e-07 4.4871364e-08 -1.0941352e-07 -3026.0863 0 Loop time of 3.45746 on 1 procs for 926 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 = -3025.98724979 -3026.08631589 -3026.08631589 Force two-norm initial, final = 20.2774 4.0567e-10 Force max component initial, final = 19.3371 2.89499e-10 Final line search alpha, max atom move = 1 2.89499e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3105 | 2.3105 | 2.3105 | 0.0 | 66.83 Neigh | 0.71269 | 0.71269 | 0.71269 | 0.0 | 20.61 Comm | 0.17231 | 0.17231 | 0.17231 | 0.0 | 4.98 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.03 Other | | 0.2606 | | | 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: 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 = 301 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 : 547121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547121 -3026.8895 -3026.8895 -4193.3119 155.06917 -531.05558 -12203.949 -3026.8895 0 547200 -3026.9245 -3026.9245 159.56177 -2.3214156 189.57725 291.42949 -3026.9245 0 547300 -3026.925 -3026.925 -0.30101758 -34.396676 53.735887 -20.242263 -3026.925 0 547400 -3026.925 -3026.925 7.6392768 -14.561871 -6.2021668 43.681869 -3026.925 0 547500 -3026.925 -3026.925 -9.9331177 -19.376393 0.03044479 -10.453405 -3026.925 0 547600 -3026.925 -3026.925 -0.12167238 -0.12504354 -0.19075722 -0.049216395 -3026.925 0 547700 -3026.925 -3026.925 -0.029611755 -0.077939386 -0.022335631 0.011439752 -3026.925 0 547800 -3026.925 -3026.925 -0.0048203857 -0.013929273 -0.0036818193 0.0031499353 -3026.925 0 547900 -3026.925 -3026.925 3.4835859e-05 4.1363698e-05 4.426618e-05 1.8877698e-05 -3026.925 0 548000 -3026.925 -3026.925 -1.7919241e-07 -1.850606e-06 8.1863421e-07 4.9439456e-07 -3026.925 0 548002 -3026.925 -3026.925 -2.3567879e-08 3.8349144e-08 2.5038904e-09 -1.1155667e-07 -3026.925 0 Loop time of 3.10453 on 1 procs for 881 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 = -3026.88948815 -3026.92500816 -3026.92500816 Force two-norm initial, final = 12.1456 2.3996e-10 Force max component initial, final = 11.5789 1.05848e-10 Final line search alpha, max atom move = 1 1.05848e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2162 | 2.2162 | 2.2162 | 0.0 | 71.39 Neigh | 0.54442 | 0.54442 | 0.54442 | 0.0 | 17.54 Comm | 0.12016 | 0.12016 | 0.12016 | 0.0 | 3.87 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.03 Other | | 0.2225 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 548002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548002 -3027.007 -3027.007 -400.01941 -569.30589 556.96861 -1187.7209 -3027.007 0 548100 -3027.0073 -3027.0073 10.25693 19.923201 1.4346722 9.4129158 -3027.0073 0 548200 -3027.0073 -3027.0073 3.985326 4.3796245 0.68854769 6.8878058 -3027.0073 0 548300 -3027.0073 -3027.0073 -0.55176622 -1.2614375 -0.44814829 0.054287145 -3027.0073 0 548400 -3027.0073 -3027.0073 0.043913261 0.0059793204 0.10572026 0.020040202 -3027.0073 0 548439 -3027.0073 -3027.0073 -0.097995946 -0.10371152 -0.13552852 -0.054747793 -3027.0073 0 Loop time of 1.49147 on 1 procs for 437 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 = -3027.00699287 -3027.00733465 -3027.00733465 Force two-norm initial, final = 1.4051 0.000170872 Force max component initial, final = 1.12668 0.000128559 Final line search alpha, max atom move = 1 0.000128559 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 72.88 Neigh | 0.21977 | 0.21977 | 0.21977 | 0.0 | 14.74 Comm | 0.070107 | 0.070107 | 0.070107 | 0.0 | 4.70 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.03 Other | | 0.114 | | | 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: 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 = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548439 -3026.3027 -3026.3027 3526.6846 -1575.4965 1630.6275 10524.923 -3026.3027 0 548500 -3026.3268 -3026.3268 266.97942 43.779744 234.373 522.78553 -3026.3268 0 548600 -3026.3274 -3026.3274 -29.337695 -22.199187 -77.18279 11.368891 -3026.3274 0 548700 -3026.3274 -3026.3274 -4.8124872 -1.5358243 -5.5357485 -7.3658888 -3026.3274 0 548800 -3026.3274 -3026.3274 -0.96899082 -0.97917826 -1.3763957 -0.55139846 -3026.3274 0 548900 -3026.3274 -3026.3274 -0.072539377 -0.28307576 -0.24576183 0.31121946 -3026.3274 0 549000 -3026.3274 -3026.3274 0.0041424395 0.14687471 -0.22425514 0.089807755 -3026.3274 0 549100 -3026.3274 -3026.3274 -0.067094057 -0.12608166 0.0094417764 -0.084642282 -3026.3274 0 549200 -3026.3274 -3026.3274 -0.00032379934 -0.0078206944 0.0051342941 0.0017150022 -3026.3274 0 549300 -3026.3274 -3026.3274 -4.7402373e-08 -3.7748286e-07 5.4863395e-07 -3.133582e-07 -3026.3274 0 549400 -3026.3274 -3026.3274 1.7639432e-07 2.4140388e-07 1.3257567e-07 1.5520341e-07 -3026.3274 0 549459 -3026.3274 -3026.3274 -2.0836092e-08 -1.448074e-08 8.2122591e-08 -1.3015013e-07 -3026.3274 0 Loop time of 2.35737 on 1 procs for 1020 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 = -3026.30274355 -3026.32739407 -3026.32739407 Force two-norm initial, final = 10.6937 2.28831e-10 Force max component initial, final = 9.98381 1.23454e-10 Final line search alpha, max atom move = 1 1.23454e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8166 | 1.8166 | 1.8166 | 0.0 | 77.06 Neigh | 0.21753 | 0.21753 | 0.21753 | 0.0 | 9.23 Comm | 0.074692 | 0.074692 | 0.074692 | 0.0 | 3.17 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.2473 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 148 Dangerous builds = 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 : 549459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549459 -3024.9867 -3024.9867 6791.6488 -2365.6014 2491.8864 20248.661 -3024.9867 0 549500 -3025.0681 -3025.0681 129.45276 149.63902 155.33799 83.381267 -3025.0681 0 549600 -3025.0722 -3025.0722 -117.95882 -363.43579 -43.302177 52.861508 -3025.0722 0 549700 -3025.0727 -3025.0727 -4.794995 85.815602 -48.135972 -52.064614 -3025.0727 0 549800 -3025.0727 -3025.0727 9.0901971 1.431452 14.031384 11.807755 -3025.0727 0 549900 -3025.0727 -3025.0727 0.71362441 1.721341 0.66328635 -0.2437541 -3025.0727 0 550000 -3025.0727 -3025.0727 -0.30194308 0.35847728 -0.52149175 -0.74281478 -3025.0727 0 550100 -3025.0727 -3025.0727 -0.01505727 -0.047590416 0.021648958 -0.019230354 -3025.0727 0 550200 -3025.0727 -3025.0727 -0.00032638787 -0.00057685503 -0.00010019446 -0.00030211414 -3025.0727 0 550300 -3025.0727 -3025.0727 9.0600841e-07 1.0115239e-06 1.3241498e-06 3.8235151e-07 -3025.0727 0 550392 -3025.0727 -3025.0727 4.2806641e-08 2.813871e-08 3.5850895e-08 6.4430317e-08 -3025.0727 0 Loop time of 3.30756 on 1 procs for 933 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 = -3024.98668525 -3025.07273304 -3025.07273304 Force two-norm initial, final = 20.4072 1.22232e-10 Force max component initial, final = 19.2105 6.11227e-11 Final line search alpha, max atom move = 1 6.11227e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3903 | 2.3903 | 2.3903 | 0.0 | 72.27 Neigh | 0.46744 | 0.46744 | 0.46744 | 0.0 | 14.13 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 3.24 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.03 Other | | 0.3414 | | | 10.32 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: 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 = 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 : 550392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550392 -3023.3683 -3023.3683 8982.2972 -2498.0451 2998.9871 26445.95 -3023.3683 0 550400 -3023.4629 -3023.4629 -5089.7425 -2469.6798 -10415.246 -2384.3018 -3023.4629 0 550500 -3023.5061 -3023.5061 -0.71885504 459.43522 180.63918 -642.23097 -3023.5061 0 550600 -3023.5066 -3023.5066 -19.941278 -13.859802 -14.499054 -31.464977 -3023.5066 0 550700 -3023.5066 -3023.5066 2.4859575 1.8442263 1.8016872 3.8119589 -3023.5066 0 550800 -3023.5066 -3023.5066 0.71261852 4.6871168 8.6196432 -11.168904 -3023.5066 0 550900 -3023.5066 -3023.5066 0.2764894 0.35715312 -0.17857729 0.65089238 -3023.5066 0 550945 -3023.5066 -3023.5066 -0.24966369 -0.26292893 -0.02718995 -0.45887218 -3023.5066 0 Loop time of 2.27785 on 1 procs for 553 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 = -3023.36828454 -3023.50662191 -3023.50662191 Force two-norm initial, final = 26.5329 0.000579382 Force max component initial, final = 25.0973 0.000435442 Final line search alpha, max atom move = 1 0.000435442 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 63.31 Neigh | 0.49762 | 0.49762 | 0.49762 | 0.0 | 21.85 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 4.71 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0034754 | 0.0034754 | 0.0034754 | 0.0 | 0.15 Other | | 0.2271 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 250 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 : 550945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550945 -3021.7027 -3021.7027 9446.5637 -2989.8172 2973.2574 28356.251 -3021.7027 0 551000 -3021.8541 -3021.8541 1772.994 2335.6911 -258.26989 3241.5609 -3021.8541 0 551100 -3021.8584 -3021.8584 113.62773 -51.579673 251.6953 140.76755 -3021.8584 0 551200 -3021.8585 -3021.8585 106.42224 158.34903 -61.772396 222.69008 -3021.8585 0 551300 -3021.8585 -3021.8585 -3.9907645 -21.920252 43.053665 -33.105707 -3021.8585 0 551400 -3021.8585 -3021.8585 -0.49715323 -0.12997806 -0.59722629 -0.76425534 -3021.8585 0 551500 -3021.8585 -3021.8585 -0.038795021 -2.9387814 0.40228532 2.420111 -3021.8585 0 551600 -3021.8585 -3021.8585 -0.13498631 0.0087189992 -0.36084021 -0.052837724 -3021.8585 0 551700 -3021.8585 -3021.8585 0.0020207664 0.17556907 -0.087283774 -0.082222997 -3021.8585 0 551800 -3021.8585 -3021.8585 -0.024287073 0.0011472224 -0.007705053 -0.06630339 -3021.8585 0 551900 -3021.8585 -3021.8585 0.0098700932 0.032281887 0.0044566132 -0.0071282209 -3021.8585 0 551978 -3021.8585 -3021.8585 0.0078134019 0.0089534492 0.0077066477 0.0067801087 -3021.8585 0 Loop time of 3.36403 on 1 procs for 1033 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 = -3021.70267231 -3021.85853585 -3021.85853585 Force two-norm initial, final = 28.4483 1.87469e-05 Force max component initial, final = 26.9204 8.50465e-06 Final line search alpha, max atom move = 1 8.50465e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.283 | 2.283 | 2.283 | 0.0 | 67.86 Neigh | 0.60471 | 0.60471 | 0.60471 | 0.0 | 17.98 Comm | 0.16848 | 0.16848 | 0.16848 | 0.0 | 5.01 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.04 Other | | 0.3064 | | | 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: 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 = 303 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 : 551978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551978 -3020.1412 -3020.1412 9199.8027 -2858.0819 2764.2019 27693.288 -3020.1412 0 552000 -3020.2728 -3020.2728 -303.49006 324.89449 -86.644867 -1148.7198 -3020.2728 0 552100 -3020.2865 -3020.2865 -61.898501 -222.5047 108.34514 -71.535937 -3020.2865 0 552200 -3020.287 -3020.287 -12.783874 -20.272814 -7.9781614 -10.100647 -3020.287 0 552300 -3020.287 -3020.287 -4.1685793 -9.8046246 0.1702142 -2.8713275 -3020.287 0 552400 -3020.287 -3020.287 -0.14832925 0.073014321 -1.3265057 0.80850358 -3020.287 0 552500 -3020.287 -3020.287 -2.2866795 -1.6288519 -3.7185401 -1.5126465 -3020.287 0 552600 -3020.287 -3020.287 -0.70131781 -0.35781599 -1.8674685 0.12133106 -3020.287 0 552700 -3020.287 -3020.287 0.23347433 0.14674285 -0.13190822 0.68558837 -3020.287 0 552800 -3020.287 -3020.287 -0.018392247 0.13072029 -0.11808076 -0.06781627 -3020.287 0 552900 -3020.287 -3020.287 -0.0079867012 0.022388408 0.023542018 -0.069890529 -3020.287 0 553000 -3020.287 -3020.287 -0.00014155003 -0.00070769912 0.00046392446 -0.00018087544 -3020.287 0 553021 -3020.287 -3020.287 0.00011443626 0.00027312816 0.00059853421 -0.00052835359 -3020.287 0 Loop time of 3.63127 on 1 procs for 1043 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 = -3020.14124702 -3020.28701843 -3020.28701843 Force two-norm initial, final = 27.7358 1.28844e-06 Force max component initial, final = 26.3017 5.68658e-07 Final line search alpha, max atom move = 1 5.68658e-07 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.611 | 2.611 | 2.611 | 0.0 | 71.90 Neigh | 0.53491 | 0.53491 | 0.53491 | 0.0 | 14.73 Comm | 0.14123 | 0.14123 | 0.14123 | 0.0 | 3.89 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0098324 | 0.0098324 | 0.0098324 | 0.0 | 0.27 Other | | 0.334 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 237 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553021 -3018.7663 -3018.7663 8202.2808 -2716.1803 2420.1576 24902.865 -3018.7663 0 553100 -3018.8812 -3018.8812 -420.68027 693.27908 -800.94815 -1154.3718 -3018.8812 0 553200 -3018.8843 -3018.8843 -96.757949 -97.529937 -84.3995 -108.34441 -3018.8843 0 553300 -3018.8843 -3018.8843 -5.4256725 -2.0434651 -16.131365 1.8978128 -3018.8843 0 553400 -3018.8843 -3018.8843 1.301206 1.294783 1.4399403 1.1688947 -3018.8843 0 553500 -3018.8843 -3018.8843 0.38327855 0.23141194 0.66653997 0.25188374 -3018.8843 0 553570 -3018.8843 -3018.8843 0.088209874 0.0076555296 0.18488698 0.072087112 -3018.8843 0 Loop time of 2.092 on 1 procs for 549 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 = -3018.76630802 -3018.88432307 -3018.88432307 Force two-norm initial, final = 24.9468 0.000212711 Force max component initial, final = 23.6612 0.000175726 Final line search alpha, max atom move = 1 0.000175726 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 65.81 Neigh | 0.49255 | 0.49255 | 0.49255 | 0.0 | 23.54 Comm | 0.082258 | 0.082258 | 0.082258 | 0.0 | 3.93 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.03 Other | | 0.1397 | | | 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: 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 = 221 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553570 -3017.6084 -3017.6084 6984.4146 -2340.9404 1998.2778 21295.906 -3017.6084 0 553600 -3017.6873 -3017.6873 -196.16414 -526.30828 -86.425102 24.24095 -3017.6873 0 553700 -3017.6945 -3017.6945 10.902836 -25.760535 -184.83127 243.30031 -3017.6945 0 553800 -3017.6948 -3017.6948 46.786086 68.403318 39.15749 32.797448 -3017.6948 0 553900 -3017.6948 -3017.6948 -8.8325201 -13.557535 -13.512941 0.57291547 -3017.6948 0 554000 -3017.6948 -3017.6948 -3.0547551 -3.8047299 -4.4326632 -0.92687226 -3017.6948 0 554100 -3017.6948 -3017.6948 0.15724043 0.032297213 0.14444268 0.2949814 -3017.6948 0 554200 -3017.6948 -3017.6948 0.0004020644 0.0013996672 0.00078366517 -0.00097713917 -3017.6948 0 554300 -3017.6948 -3017.6948 0.00060381808 0.0015293952 0.00017388859 0.00010817045 -3017.6948 0 554382 -3017.6948 -3017.6948 4.2176936e-09 1.7862302e-08 -3.3994878e-09 -1.8097333e-09 -3017.6948 0 Loop time of 2.95983 on 1 procs for 812 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 = -3017.6083793 -3017.69478846 -3017.69478846 Force two-norm initial, final = 21.3176 5.16843e-11 Force max component initial, final = 20.2417 1.69846e-11 Final line search alpha, max atom move = 1 1.69846e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1006 | 2.1006 | 2.1006 | 0.0 | 70.97 Neigh | 0.53015 | 0.53015 | 0.53015 | 0.0 | 17.91 Comm | 0.097218 | 0.097218 | 0.097218 | 0.0 | 3.28 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.03 Other | | 0.2307 | | | 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: 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 = 261 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554382 -3016.6821 -3016.6821 5605.0369 -1927.3368 1591.7966 17150.651 -3016.6821 0 554400 -3016.7316 -3016.7316 222.77857 -339.95003 1234.0862 -225.80042 -3016.7316 0 554500 -3016.7384 -3016.7384 46.395122 60.915717 26.041991 52.227658 -3016.7384 0 554600 -3016.7387 -3016.7387 21.560728 -146.34682 75.170112 135.85889 -3016.7387 0 554700 -3016.7387 -3016.7387 16.191917 24.497368 -12.444793 36.523177 -3016.7387 0 554800 -3016.7387 -3016.7387 -4.1102835 0.99667392 1.4710767 -14.798601 -3016.7387 0 554900 -3016.7387 -3016.7387 0.14609025 0.026246474 -0.59877657 1.0108009 -3016.7387 0 555000 -3016.7387 -3016.7387 0.0038525551 -0.011327265 0.0050063556 0.017878575 -3016.7387 0 555100 -3016.7387 -3016.7387 1.3653684e-06 0.001060155 -0.00019643571 -0.00085962319 -3016.7387 0 555200 -3016.7387 -3016.7387 4.4557563e-07 6.4113427e-07 4.5444077e-07 2.4115187e-07 -3016.7387 0 555249 -3016.7387 -3016.7387 9.3282181e-08 2.4541293e-07 -5.0365788e-08 8.4799399e-08 -3016.7387 0 Loop time of 2.83179 on 1 procs for 867 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.68212987 -3016.73869324 -3016.73869324 Force two-norm initial, final = 17.1663 2.56722e-10 Force max component initial, final = 16.3071 2.33414e-10 Final line search alpha, max atom move = 1 2.33414e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1099 | 2.1099 | 2.1099 | 0.0 | 74.51 Neigh | 0.38193 | 0.38193 | 0.38193 | 0.0 | 13.49 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 4.05 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.03 Other | | 0.224 | | | 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: 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 = 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 : 555249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555249 -3015.9893 -3015.9893 4265.952 -1505.9478 1200.4966 13103.307 -3015.9893 0 555300 -3016.0208 -3016.0208 240.04328 33.884028 917.30834 -231.06252 -3016.0208 0 555400 -3016.0217 -3016.0217 -13.899947 -1.2790827 -39.230951 -1.1898069 -3016.0217 0 555500 -3016.0217 -3016.0217 5.9169266 20.592829 -3.5773964 0.73534765 -3016.0217 0 555600 -3016.0217 -3016.0217 -0.084947464 -0.016783082 -0.13990142 -0.098157894 -3016.0217 0 555700 -3016.0217 -3016.0217 0.0080389242 0.046030529 -0.022582185 0.00066842874 -3016.0217 0 555800 -3016.0217 -3016.0217 -0.058962427 0.012283657 -0.10884447 -0.080326466 -3016.0217 0 555900 -3016.0217 -3016.0217 0.046092678 0.061053128 -0.0069636621 0.084188569 -3016.0217 0 556000 -3016.0217 -3016.0217 0.0037378188 -0.013773886 0.02344047 0.0015468728 -3016.0217 0 556100 -3016.0217 -3016.0217 -0.00014910234 -0.00020228223 -0.00023469742 -1.0327359e-05 -3016.0217 0 556200 -3016.0217 -3016.0217 8.5953284e-08 -2.8769525e-08 4.9798816e-07 -2.1135878e-07 -3016.0217 0 556205 -3016.0217 -3016.0217 -1.1508432e-07 -2.0899903e-07 -1.1271132e-07 -2.3542624e-08 -3016.0217 0 Loop time of 3.30446 on 1 procs for 956 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 = -3015.9892865 -3016.02173213 -3016.02173213 Force two-norm initial, final = 13.0952 3.20762e-10 Force max component initial, final = 12.4622 1.9882e-10 Final line search alpha, max atom move = 1 1.9882e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5268 | 2.5268 | 2.5268 | 0.0 | 76.47 Neigh | 0.31251 | 0.31251 | 0.31251 | 0.0 | 9.46 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 3.98 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.03 Other | | 0.3323 | | | 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: 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 = 137 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 : 556205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556205 -3015.5306 -3015.5306 2750.1858 -1128.9613 797.18385 8582.3348 -3015.5306 0 556300 -3015.5448 -3015.5448 42.745806 230.3113 -48.268685 -53.805197 -3015.5448 0 556400 -3015.5449 -3015.5449 -4.6401574 -5.719581 -10.553295 2.3524036 -3015.5449 0 556500 -3015.5449 -3015.5449 -3.4056541 3.017748 -2.9541408 -10.28057 -3015.5449 0 556600 -3015.5449 -3015.5449 -3.6649944 -7.5099093 1.3345214 -4.8195952 -3015.5449 0 556700 -3015.5449 -3015.5449 -0.040705451 -0.040303614 0.32466576 -0.4064785 -3015.5449 0 556800 -3015.5449 -3015.5449 -0.021100737 0.11076042 0.68282935 -0.85689197 -3015.5449 0 556900 -3015.5449 -3015.5449 -0.24409209 -0.35136005 -0.3611277 -0.019788513 -3015.5449 0 557000 -3015.5449 -3015.5449 -0.064018224 -0.15873507 -0.16008489 0.12676529 -3015.5449 0 557100 -3015.5449 -3015.5449 -0.005055591 -0.0091573829 -0.0017675062 -0.0042418838 -3015.5449 0 557200 -3015.5449 -3015.5449 -0.00073505459 -0.0010179522 -0.0018172819 0.00063007031 -3015.5449 0 557300 -3015.5449 -3015.5449 5.6569274e-05 3.699559e-05 3.2614752e-05 0.00010009748 -3015.5449 0 557350 -3015.5449 -3015.5449 -5.7487166e-08 -9.4980127e-09 -9.9368048e-08 -6.3595438e-08 -3015.5449 0 Loop time of 2.78735 on 1 procs for 1145 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 = -3015.53059318 -3015.5449469 -3015.5449469 Force two-norm initial, final = 8.59905 1.83188e-10 Force max component initial, final = 8.16416 9.45383e-11 Final line search alpha, max atom move = 1 9.45383e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0536 | 2.0536 | 2.0536 | 0.0 | 73.68 Neigh | 0.36385 | 0.36385 | 0.36385 | 0.0 | 13.05 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 4.00 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.05 Other | | 0.2567 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59680 ave 59680 max 59680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59680 Ave neighs/atom = 514.483 Neighbor list builds = 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 : 557350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557350 -3015.3022 -3015.3022 1420.4701 -400.04206 384.71745 4276.7349 -3015.3022 0 557400 -3015.3057 -3015.3057 -34.418564 50.150187 -10.737443 -142.66844 -3015.3057 0 557500 -3015.3058 -3015.3058 2.5125836 9.1805572 3.0943727 -4.7371791 -3015.3058 0 557600 -3015.3058 -3015.3058 -0.87055827 -0.62765131 -1.4091982 -0.57482533 -3015.3058 0 557700 -3015.3058 -3015.3058 0.49578024 2.4661584 -1.1956614 0.21684372 -3015.3058 0 557714 -3015.3058 -3015.3058 0.52464293 1.2310452 0.60664587 -0.26376223 -3015.3058 0 Loop time of 1.07634 on 1 procs for 364 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 = -3015.30217444 -3015.30581731 -3015.30581731 Force two-norm initial, final = 4.26807 0.00168576 Force max component initial, final = 4.06892 0.00117132 Final line search alpha, max atom move = 1 0.00117132 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7011 | 0.7011 | 0.7011 | 0.0 | 65.14 Neigh | 0.24524 | 0.24524 | 0.24524 | 0.0 | 22.78 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 4.58 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.04 Other | | 0.08013 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 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 : 557714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557714 -3015.3031 -3015.3031 -3.198656 -40.049081 39.268443 -8.8153304 -3015.3031 0 557800 -3015.3031 -3015.3031 -0.037438371 -0.081797084 -0.10891458 0.07839655 -3015.3031 0 557900 -3015.3031 -3015.3031 -0.25291956 -0.32675174 -0.15885811 -0.27314882 -3015.3031 0 558000 -3015.3031 -3015.3031 0.031888178 0.032296811 0.033359843 0.030007878 -3015.3031 0 558078 -3015.3031 -3015.3031 -0.0181933 -0.010846124 -0.027566551 -0.016167224 -3015.3031 0 Loop time of 0.793431 on 1 procs for 364 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 = -3015.30307517 -3015.303076 -3015.303076 Force two-norm initial, final = 0.0577134 3.23119e-05 Force max component initial, final = 0.0381058 2.62289e-05 Final line search alpha, max atom move = 1 2.62289e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66072 | 0.66072 | 0.66072 | 0.0 | 83.27 Neigh | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 0.47 Comm | 0.047806 | 0.047806 | 0.047806 | 0.0 | 6.03 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.05 Other | | 0.08066 | | | 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: 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 = 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 : 558078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558078 -3015.5337 -3015.5337 -1239.1542 593.48726 -350.28512 -3960.6647 -3015.5337 0 558100 -3015.5365 -3015.5365 -69.573395 24.10327 -43.61801 -189.20544 -3015.5365 0 558200 -3015.5369 -3015.5369 -197.0232 -75.552236 -165.99941 -349.51797 -3015.5369 0 558300 -3015.5369 -3015.5369 -15.106033 -26.015079 -17.225917 -2.0771019 -3015.5369 0 558400 -3015.5369 -3015.5369 0.07800601 -5.6936632 -0.013124101 5.9408053 -3015.5369 0 558500 -3015.5369 -3015.5369 0.37299199 0.60836725 0.018460527 0.49214818 -3015.5369 0 558600 -3015.5369 -3015.5369 0.063864782 0.1646676 0.21622632 -0.18929958 -3015.5369 0 558700 -3015.5369 -3015.5369 0.054962396 -0.003296577 0.41872897 -0.25054521 -3015.5369 0 558800 -3015.5369 -3015.5369 0.4356704 0.34305668 0.33952437 0.62443016 -3015.5369 0 558817 -3015.5369 -3015.5369 -0.0023257413 -0.012092048 0.023284411 -0.018169587 -3015.5369 0 Loop time of 1.72272 on 1 procs for 739 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.53366521 -3015.53693654 -3015.53693654 Force two-norm initial, final = 3.97899 3.9693e-05 Force max component initial, final = 3.76849 2.21533e-05 Final line search alpha, max atom move = 1 2.21533e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 74.15 Neigh | 0.20829 | 0.20829 | 0.20829 | 0.0 | 12.09 Comm | 0.054453 | 0.054453 | 0.054453 | 0.0 | 3.16 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.1815 | | | 10.54 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: 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 = 142 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558817 -3015.9948 -3015.9948 -2618.9966 973.86879 -787.13466 -8043.724 -3015.9948 0 558900 -3016.008 -3016.008 401.37627 40.169877 219.64599 944.31295 -3016.008 0 559000 -3016.0082 -3016.0082 3.6417109 3.4461108 3.1511208 4.3279012 -3016.0082 0 559100 -3016.0082 -3016.0082 -4.6670609 -10.039723 -5.775035 1.8135752 -3016.0082 0 559200 -3016.0082 -3016.0082 0.13608346 0.63279033 0.14588814 -0.37042809 -3016.0082 0 559300 -3016.0082 -3016.0082 -0.0083485333 -0.01426739 -0.0071820688 -0.0035961406 -3016.0082 0 559400 -3016.0082 -3016.0082 -0.00023143997 -0.00058712699 -0.00079874788 0.00069155496 -3016.0082 0 559500 -3016.0082 -3016.0082 -8.0499399e-06 -5.9055092e-06 -7.2455383e-06 -1.0998772e-05 -3016.0082 0 559600 -3016.0082 -3016.0082 1.2975389e-07 6.0043661e-08 1.6741242e-07 1.6180558e-07 -3016.0082 0 559670 -3016.0082 -3016.0082 9.5532589e-09 -6.5016418e-08 1.7251751e-07 -7.8841313e-08 -3016.0082 0 Loop time of 3.15158 on 1 procs for 853 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 = -3015.99480778 -3016.00822821 -3016.00822821 Force two-norm initial, final = 8.04879 1.92585e-10 Force max component initial, final = 7.65292 1.64115e-10 Final line search alpha, max atom move = 1 1.64115e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5016 | 2.5016 | 2.5016 | 0.0 | 79.38 Neigh | 0.22616 | 0.22616 | 0.22616 | 0.0 | 7.18 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 3.61 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.04 Other | | 0.3086 | | | 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: 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 = 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 : 559670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559670 -3016.6884 -3016.6884 -3805.8442 1360.1368 -1046.9961 -11730.673 -3016.6884 0 559700 -3016.7157 -3016.7157 -613.46904 -518.18482 -969.20912 -353.01316 -3016.7157 0 559800 -3016.7181 -3016.7181 104.1072 305.84462 186.45428 -179.9773 -3016.7181 0 559900 -3016.7182 -3016.7182 -4.1699086 -9.4260188 -0.26085795 -2.822849 -3016.7182 0 560000 -3016.7182 -3016.7182 -5.9833393 -10.599986 -3.6321095 -3.7179223 -3016.7182 0 560100 -3016.7182 -3016.7182 -0.077206505 -0.25117067 -0.081447145 0.10099831 -3016.7182 0 560200 -3016.7182 -3016.7182 -0.075567546 -0.088293478 -0.15297574 0.014566582 -3016.7182 0 560300 -3016.7182 -3016.7182 -0.015966829 -0.011962982 -0.029291413 -0.0066460917 -3016.7182 0 560400 -3016.7182 -3016.7182 -0.0042047564 0.01573253 0.028286576 -0.056633376 -3016.7182 0 560500 -3016.7182 -3016.7182 -4.620231e-05 2.579173e-05 -1.3201394e-05 -0.00015119727 -3016.7182 0 Loop time of 3.22784 on 1 procs for 830 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.68835984 -3016.71820941 -3016.71820941 Force two-norm initial, final = 11.736 1.52331e-07 Force max component initial, final = 11.1592 1.43832e-07 Final line search alpha, max atom move = 1 1.43832e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2363 | 2.2363 | 2.2363 | 0.0 | 69.28 Neigh | 0.53792 | 0.53792 | 0.53792 | 0.0 | 16.66 Comm | 0.13107 | 0.13107 | 0.13107 | 0.0 | 4.06 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.03 Other | | 0.3214 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 174 Dangerous builds = 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 : 560500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560500 -3017.6155 -3017.6155 -5020.833 1675.5802 -1397.6511 -15340.428 -3017.6155 0 560600 -3017.6669 -3017.6669 -105.76471 415.94159 -561.94205 -171.29368 -3017.6669 0 560700 -3017.6673 -3017.6673 45.317342 63.548865 46.069352 26.333809 -3017.6673 0 560800 -3017.6674 -3017.6674 3.7583141 3.5229638 9.3153567 -1.5633782 -3017.6674 0 560900 -3017.6674 -3017.6674 -3.2204899 -4.870562 -0.58291458 -4.2079931 -3017.6674 0 561000 -3017.6674 -3017.6674 -1.9331233 -1.8286248 -2.3886816 -1.5820635 -3017.6674 0 561100 -3017.6674 -3017.6674 -1.2063773 -0.10037328 -1.9181311 -1.6006275 -3017.6674 0 561200 -3017.6674 -3017.6674 -0.23458093 -0.58117131 0.25955042 -0.3821219 -3017.6674 0 561300 -3017.6674 -3017.6674 0.017054371 0.010319394 0.029553074 0.011290644 -3017.6674 0 561400 -3017.6674 -3017.6674 -0.0021301364 -0.016787115 0.0044433971 0.0059533089 -3017.6674 0 561500 -3017.6674 -3017.6674 -1.9456647e-05 4.3013994e-05 3.205208e-06 -0.00010458914 -3017.6674 0 561600 -3017.6674 -3017.6674 -8.6731331e-06 -0.00018393215 -0.00014265007 0.00030056282 -3017.6674 0 561671 -3017.6674 -3017.6674 -9.4212032e-08 -1.3292509e-07 -3.8600718e-08 -1.1111029e-07 -3017.6674 0 Loop time of 4.10226 on 1 procs for 1171 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 = -3017.61554469 -3017.66735534 -3017.66735534 Force two-norm initial, final = 15.3424 2.06202e-10 Force max component initial, final = 14.59 1.26384e-10 Final line search alpha, max atom move = 1 1.26384e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1586 | 3.1586 | 3.1586 | 0.0 | 77.00 Neigh | 0.40733 | 0.40733 | 0.40733 | 0.0 | 9.93 Comm | 0.20122 | 0.20122 | 0.20122 | 0.0 | 4.91 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.03 Other | | 0.3334 | | | 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: 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 = 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 : 561671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561671 -3018.773 -3018.773 -6078.2599 2090.8183 -1695.1729 -18630.425 -3018.773 0 561700 -3018.8427 -3018.8427 289.23262 725.53107 -175.23641 317.40319 -3018.8427 0 561800 -3018.8509 -3018.8509 -65.161294 -57.065136 -252.57183 114.15308 -3018.8509 0 561900 -3018.8511 -3018.8511 -8.2430386 -57.201762 26.738132 5.7345148 -3018.8511 0 562000 -3018.8511 -3018.8511 -8.3422838 -5.841627 -9.6143984 -9.5708261 -3018.8511 0 562100 -3018.8511 -3018.8511 8.5018943 -9.3908333 29.151756 5.7447597 -3018.8511 0 562200 -3018.8511 -3018.8511 -0.41183677 -1.5544076 0.24450681 0.074390457 -3018.8511 0 562229 -3018.8511 -3018.8511 -0.16705444 0.08192058 -0.33906144 -0.24402246 -3018.8511 0 Loop time of 2.67598 on 1 procs for 558 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.7729874 -3018.85111391 -3018.85111391 Force two-norm initial, final = 18.6436 0.000408591 Force max component initial, final = 17.7142 0.000322293 Final line search alpha, max atom move = 1 0.000322293 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6561 | 1.6561 | 1.6561 | 0.0 | 61.89 Neigh | 0.63945 | 0.63945 | 0.63945 | 0.0 | 23.90 Comm | 0.067907 | 0.067907 | 0.067907 | 0.0 | 2.54 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.03 Other | | 0.3117 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 562229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562229 -3020.143 -3020.143 -6989.7956 2311.4373 -1947.2931 -21333.531 -3020.143 0 562300 -3020.2461 -3020.2461 281.19757 567.20054 149.90532 126.48686 -3020.2461 0 562400 -3020.2483 -3020.2483 -66.630033 102.53755 -169.59062 -132.83703 -3020.2483 0 562500 -3020.2484 -3020.2484 -3.26047 -1.5365556 -5.7885794 -2.456275 -3020.2484 0 562600 -3020.2484 -3020.2484 4.7583721 3.5635391 8.3978507 2.3137267 -3020.2484 0 562700 -3020.2484 -3020.2484 0.25447145 -0.25544545 0.58900294 0.42985685 -3020.2484 0 562800 -3020.2484 -3020.2484 0.074997183 0.02261148 0.074527131 0.12785294 -3020.2484 0 562900 -3020.2484 -3020.2484 0.027181281 0.030277217 0.049684827 0.0015817978 -3020.2484 0 563000 -3020.2484 -3020.2484 -0.0017860927 0.0017644867 0.0092848589 -0.016407624 -3020.2484 0 563100 -3020.2484 -3020.2484 -2.3709144e-06 5.2934332e-06 -2.507162e-05 1.2665444e-05 -3020.2484 0 563200 -3020.2484 -3020.2484 -5.9557756e-07 1.2750863e-05 6.5943106e-06 -2.1131906e-05 -3020.2484 0 563300 -3020.2484 -3020.2484 -8.0491645e-08 -9.2018542e-08 -6.9329853e-08 -8.0126542e-08 -3020.2484 0 563317 -3020.2484 -3020.2484 6.6628527e-10 -7.2621597e-08 -1.0027663e-07 1.7489708e-07 -3020.2484 0 Loop time of 4.34062 on 1 procs for 1088 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.14299496 -3020.24839934 -3020.24839934 Force two-norm initial, final = 21.3566 2.14344e-10 Force max component initial, final = 20.2777 1.66246e-10 Final line search alpha, max atom move = 1 1.66246e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9243 | 2.9243 | 2.9243 | 0.0 | 67.37 Neigh | 0.81066 | 0.81066 | 0.81066 | 0.0 | 18.68 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 3.52 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.03 Other | | 0.4514 | | | 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: 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 = 266 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563317 -3021.686 -3021.686 -7753.0198 2422.7758 -2125.351 -23556.484 -3021.686 0 563400 -3021.8142 -3021.8142 69.009394 478.23944 -53.43868 -217.77258 -3021.8142 0 563500 -3021.8152 -3021.8152 -2.6489158 33.024161 -8.4276191 -32.54329 -3021.8152 0 563600 -3021.8152 -3021.8152 -1.9935971 -30.377163 -2.558734 26.955105 -3021.8152 0 563700 -3021.8152 -3021.8152 -0.55975662 -1.4792401 0.24857065 -0.44860044 -3021.8152 0 563800 -3021.8152 -3021.8152 0.009940541 -0.0062884252 -0.092832617 0.12894266 -3021.8152 0 563900 -3021.8152 -3021.8152 0.091108585 0.13643028 0.061519732 0.075375737 -3021.8152 0 564000 -3021.8152 -3021.8152 -0.0093280088 0.065667091 -0.025145209 -0.068505908 -3021.8152 0 564100 -3021.8152 -3021.8152 3.2408112e-05 -0.0022703541 0.0028812046 -0.00051362614 -3021.8152 0 564200 -3021.8152 -3021.8152 -2.2585098e-06 0.00012669939 -6.9406643e-05 -6.406828e-05 -3021.8152 0 564221 -3021.8152 -3021.8152 -2.9572841e-06 -2.0100878e-06 -3.5608072e-06 -3.3009574e-06 -3021.8152 0 Loop time of 4.26182 on 1 procs for 904 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.68600022 -3021.81523886 -3021.81523886 Force two-norm initial, final = 23.5598 8.10975e-09 Force max component initial, final = 22.3822 3.38212e-09 Final line search alpha, max atom move = 1 3.38212e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9957 | 2.9957 | 2.9957 | 0.0 | 70.29 Neigh | 0.62631 | 0.62631 | 0.62631 | 0.0 | 14.70 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 3.14 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.03 Other | | 0.5045 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 564221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564221 -3023.323 -3023.323 -8138.1439 2333.6729 -2522.4022 -24225.702 -3023.323 0 564300 -3023.4609 -3023.4609 -2378.3968 -1578.8421 -3255.5139 -2300.8343 -3023.4609 0 564400 -3023.4625 -3023.4625 -1.667688 13.930785 -17.806163 -1.1276865 -3023.4625 0 564500 -3023.4625 -3023.4625 3.7954146 6.4398965 -9.8505845 14.796932 -3023.4625 0 564600 -3023.4625 -3023.4625 5.4874999 6.1242755 6.3626175 3.9756066 -3023.4625 0 564700 -3023.4626 -3023.4626 -1.7478885 4.0397447 -3.3943858 -5.8890244 -3023.4626 0 564800 -3023.4626 -3023.4626 2.2312966 -1.4659488 5.0564949 3.1033435 -3023.4626 0 564847 -3023.4626 -3023.4626 -0.085204796 -0.12480765 0.702607 -0.83341375 -3023.4626 0 Loop time of 2.81733 on 1 procs for 626 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.32295551 -3023.46255164 -3023.46255164 Force two-norm initial, final = 24.2588 0.0010931 Force max component initial, final = 23.0088 0.000791594 Final line search alpha, max atom move = 1 0.000791594 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7971 | 1.7971 | 1.7971 | 0.0 | 63.79 Neigh | 0.67392 | 0.67392 | 0.67392 | 0.0 | 23.92 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 4.69 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.2134 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 564847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564847 -3024.9095 -3024.9095 -7720.7167 2199.5264 -2619.0784 -22742.598 -3024.9095 0 564900 -3025.03 -3025.03 -30.615447 25.189332 -58.909183 -58.126488 -3025.03 0 565000 -3025.0345 -3025.0345 45.295671 166.81333 73.358279 -104.2846 -3025.0345 0 565100 -3025.0345 -3025.0345 24.347692 -3.9917557 49.560645 27.474185 -3025.0345 0 565200 -3025.0345 -3025.0345 -0.75209239 -7.6772587 -3.3888977 8.8098792 -3025.0345 0 565300 -3025.0345 -3025.0345 -0.45800136 -0.77252139 0.34446727 -0.94594996 -3025.0345 0 565400 -3025.0345 -3025.0345 0.69121804 0.71057633 0.71234887 0.65072893 -3025.0345 0 565500 -3025.0345 -3025.0345 -0.055952652 0.083912887 -0.17701724 -0.074753601 -3025.0345 0 565600 -3025.0345 -3025.0345 -0.011143379 0.010527713 -0.029067564 -0.014890284 -3025.0345 0 565700 -3025.0345 -3025.0345 -2.0858219e-05 0.00014979239 2.4043792e-05 -0.00023641084 -3025.0345 0 565800 -3025.0345 -3025.0345 -4.6576693e-07 -2.2957076e-06 -3.6358461e-07 1.2619914e-06 -3025.0345 0 565823 -3025.0345 -3025.0345 -3.8713929e-07 -5.3569295e-07 -2.051246e-07 -4.2060033e-07 -3025.0345 0 Loop time of 3.50523 on 1 procs for 976 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.90947199 -3025.03454979 -3025.03454979 Force two-norm initial, final = 22.8181 6.76949e-10 Force max component initial, final = 21.5912 5.08306e-10 Final line search alpha, max atom move = 1 5.08306e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.515 | 2.515 | 2.515 | 0.0 | 71.75 Neigh | 0.53355 | 0.53355 | 0.53355 | 0.0 | 15.22 Comm | 0.1204 | 0.1204 | 0.1204 | 0.0 | 3.43 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.03 Other | | 0.3349 | | | 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: 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 = 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 : 565823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565823 -3026.2214 -3026.2214 -6275.315 1876.3092 -2240.1413 -18462.113 -3026.2214 0 565900 -3026.3017 -3026.3017 272.90781 32.97952 1127.1042 -341.36025 -3026.3017 0 566000 -3026.3029 -3026.3029 -51.957217 -58.89941 -73.987883 -22.984358 -3026.3029 0 566100 -3026.3029 -3026.3029 -14.525834 -11.240762 20.839158 -53.175898 -3026.3029 0 566200 -3026.3029 -3026.3029 0.14493503 0.0055971431 0.57032247 -0.14111451 -3026.3029 0 566300 -3026.3029 -3026.3029 1.0419651 1.4782999 0.56040782 1.0871875 -3026.3029 0 566400 -3026.3029 -3026.3029 0.00045680986 -0.0045182303 -0.0065321797 0.01242084 -3026.3029 0 566500 -3026.3029 -3026.3029 7.406312e-05 -0.00011935618 -0.0004252757 0.00076682124 -3026.3029 0 566600 -3026.3029 -3026.3029 -7.9341252e-06 -6.2253119e-06 -1.2695844e-05 -4.88122e-06 -3026.3029 0 566700 -3026.3029 -3026.3029 -2.9912784e-07 -3.5639509e-07 -1.3792793e-07 -4.0306049e-07 -3026.3029 0 566734 -3026.3029 -3026.3029 1.4556298e-07 5.8622724e-07 9.3715089e-08 -2.4325338e-07 -3026.3029 0 Loop time of 3.41218 on 1 procs for 911 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 = -3026.22138472 -3026.30291768 -3026.30291768 Force two-norm initial, final = 18.5441 6.14893e-10 Force max component initial, final = 17.5208 5.56094e-10 Final line search alpha, max atom move = 1 5.56094e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3792 | 2.3792 | 2.3792 | 0.0 | 69.73 Neigh | 0.55148 | 0.55148 | 0.55148 | 0.0 | 16.16 Comm | 0.16201 | 0.16201 | 0.16201 | 0.0 | 4.75 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.03 Other | | 0.3182 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 218 Dangerous builds = 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 : 566734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566734 -3026.9788 -3026.9788 -3440.3522 1450.767 -1535.1011 -10236.723 -3026.9788 0 566800 -3027.0034 -3027.0034 -13.259625 8.7762029 93.31366 -141.86874 -3027.0034 0 566900 -3027.004 -3027.004 -3.9951931 22.730358 -26.329249 -8.3866888 -3027.004 0 567000 -3027.004 -3027.004 -9.7082147 -8.4571656 16.536911 -37.204389 -3027.004 0 567100 -3027.004 -3027.004 -2.2413256 -0.42782661 -4.5328137 -1.7633366 -3027.004 0 567200 -3027.004 -3027.004 0.013280812 -0.14586292 0.16801043 0.017694929 -3027.004 0 567300 -3027.004 -3027.004 -0.0016192879 -0.0023554982 -0.00088805199 -0.0016143137 -3027.004 0 567400 -3027.004 -3027.004 -6.1477739e-06 -5.6966179e-05 6.3396073e-05 -2.4873216e-05 -3027.004 0 567414 -3027.004 -3027.004 -5.1332414e-06 1.5538985e-06 2.4313089e-05 -4.1266711e-05 -3027.004 0 Loop time of 2.95979 on 1 procs for 680 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 = -3026.97879619 -3027.00397824 -3027.00397824 Force two-norm initial, final = 10.3795 4.60499e-08 Force max component initial, final = 9.71191 3.91528e-08 Final line search alpha, max atom move = 1 3.91528e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0359 | 2.0359 | 2.0359 | 0.0 | 68.79 Neigh | 0.43799 | 0.43799 | 0.43799 | 0.0 | 14.80 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 5.45 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.03 Other | | 0.3234 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 184 Dangerous builds = 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 : 567414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567414 -3026.9457 -3026.9457 310.56245 693.72356 -570.1852 808.149 -3026.9457 0 567500 -3026.9459 -3026.9459 -10.9396 -39.831458 -16.747985 23.760642 -3026.9459 0 567600 -3026.9459 -3026.9459 -0.85293459 -1.2658508 -3.0729 1.779947 -3026.9459 0 567700 -3026.9459 -3026.9459 -0.50580064 0.15746227 -0.8921409 -0.78272329 -3026.9459 0 567800 -3026.9459 -3026.9459 -0.0064359702 -0.0058525468 0.0055001039 -0.018955468 -3026.9459 0 567900 -3026.9459 -3026.9459 0.00082153087 0.00079774657 -8.9384778e-05 0.0017562308 -3026.9459 0 568000 -3026.9459 -3026.9459 8.0388303e-07 8.1014644e-06 2.4556844e-05 -3.024666e-05 -3026.9459 0 568100 -3026.9459 -3026.9459 -3.8163401e-07 -6.7852714e-07 -5.5236124e-07 8.5986339e-08 -3026.9459 0 568111 -3026.9459 -3026.9459 -2.5488619e-08 -1.6848741e-08 -8.1505469e-08 2.1888353e-08 -3026.9459 0 Loop time of 2.42471 on 1 procs for 697 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 = -3026.9457086 -3026.94586231 -3026.94586231 Force two-norm initial, final = 1.17041 1.26958e-10 Force max component initial, final = 0.766599 7.73173e-11 Final line search alpha, max atom move = 1 7.73173e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7712 | 1.7712 | 1.7712 | 0.0 | 73.05 Neigh | 0.2668 | 0.2668 | 0.2668 | 0.0 | 11.00 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 4.67 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.03 Other | | 0.2725 | | | 11.24 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: 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 = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568111 -3026.0919 -3026.0919 4463.7313 -34.659606 574.27811 12851.575 -3026.0919 0 568200 -3026.1271 -3026.1271 -486.39133 -604.1324 -402.14306 -452.89851 -3026.1271 0 568300 -3026.1273 -3026.1273 -77.500423 3.810185 -97.918754 -138.3927 -3026.1273 0 568400 -3026.1274 -3026.1274 -6.7645595 8.9673245 -32.543494 3.2824911 -3026.1274 0 568500 -3026.1274 -3026.1274 1.0486634 0.68443048 1.4801543 0.9814054 -3026.1274 0 568600 -3026.1274 -3026.1274 -0.28958205 -0.36345617 -0.77115532 0.26586533 -3026.1274 0 568700 -3026.1274 -3026.1274 -0.22232544 -0.49012735 -0.25349681 0.076647848 -3026.1274 0 568800 -3026.1274 -3026.1274 -0.088575103 -0.15880896 -0.11860158 0.011685233 -3026.1274 0 568900 -3026.1274 -3026.1274 -0.00052432183 -0.00033581598 0.001892304 -0.0031294535 -3026.1274 0 569000 -3026.1274 -3026.1274 -6.6388597e-06 -7.4966222e-06 -8.9282406e-06 -3.4917163e-06 -3026.1274 0 569100 -3026.1274 -3026.1274 9.9417274e-07 3.3799285e-07 1.3894806e-06 1.2550448e-06 -3026.1274 0 569145 -3026.1274 -3026.1274 1.0974389e-07 1.1690558e-07 4.6776577e-08 1.655495e-07 -3026.1274 0 Loop time of 3.08503 on 1 procs for 1034 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 = -3026.0918923 -3026.12735421 -3026.12735421 Force two-norm initial, final = 12.7899 2.46692e-10 Force max component initial, final = 12.191 1.57033e-10 Final line search alpha, max atom move = 1 1.57033e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1792 | 2.1792 | 2.1792 | 0.0 | 70.64 Neigh | 0.41543 | 0.41543 | 0.41543 | 0.0 | 13.47 Comm | 0.16088 | 0.16088 | 0.16088 | 0.0 | 5.21 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.03 Other | | 0.3282 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 210 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569145 -3024.632 -3024.632 7647.7222 -1158.989 1488.2736 22613.882 -3024.632 0 569200 -3024.7349 -3024.7349 -263.58007 -738.65853 130.36065 -182.44233 -3024.7349 0 569300 -3024.7377 -3024.7377 -46.374899 -22.061229 -59.913334 -57.150133 -3024.7377 0 569400 -3024.7377 -3024.7377 7.0729255 6.6769048 6.3592815 8.1825903 -3024.7377 0 569500 -3024.7378 -3024.7378 -2.2613241 -0.82179692 -1.8998844 -4.062291 -3024.7378 0 569600 -3024.7378 -3024.7378 -10.326472 -12.464496 -2.4320871 -16.082834 -3024.7378 0 569700 -3024.7378 -3024.7378 0.59395049 0.50120872 0.15811784 1.1225249 -3024.7378 0 569800 -3024.7378 -3024.7378 -0.38355088 0.066935212 -0.69312422 -0.52446362 -3024.7378 0 569900 -3024.7378 -3024.7378 -0.0010624941 -0.26495265 0.013998871 0.24776629 -3024.7378 0 570000 -3024.7378 -3024.7378 0.00023203251 -0.0017045174 0.00032550334 0.0020751116 -3024.7378 0 570100 -3024.7378 -3024.7378 2.3457083e-05 -0.00011900633 9.5384483e-05 9.3993094e-05 -3024.7378 0 570179 -3024.7378 -3024.7378 -1.8644407e-06 -4.1501645e-06 5.4107588e-06 -6.8539165e-06 -3024.7378 0 Loop time of 3.51748 on 1 procs for 1034 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 = -3024.63200637 -3024.73775669 -3024.73775669 Force two-norm initial, final = 22.5638 9.27257e-09 Force max component initial, final = 21.4555 6.50234e-09 Final line search alpha, max atom move = 1 6.50234e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4326 | 2.4326 | 2.4326 | 0.0 | 69.16 Neigh | 0.60739 | 0.60739 | 0.60739 | 0.0 | 17.27 Comm | 0.15933 | 0.15933 | 0.15933 | 0.0 | 4.53 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.03 Other | | 0.3168 | | | 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: 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 = 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 : 570179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570179 -3022.8815 -3022.8815 9646.7835 -1761.4764 1977.1367 28724.69 -3022.8815 0 570200 -3023.0274 -3023.0274 -587.11257 361.86701 -478.7761 -1644.4286 -3023.0274 0 570300 -3023.0436 -3023.0436 24.506977 -283.46714 330.96362 26.024451 -3023.0436 0 570400 -3023.0441 -3023.0441 10.885221 36.554583 6.0761387 -9.9750593 -3023.0441 0 570500 -3023.0441 -3023.0441 -2.2400512 5.1267269 -7.0756161 -4.7712645 -3023.0441 0 570600 -3023.0441 -3023.0441 -1.9766364 -6.2342228 -3.0967698 3.4010834 -3023.0441 0 570700 -3023.0441 -3023.0441 -2.2664502 -4.8602072 3.2321191 -5.1712623 -3023.0441 0 570800 -3023.0441 -3023.0441 -0.15166401 -0.60932232 0.36743923 -0.21310894 -3023.0441 0 570900 -3023.0441 -3023.0441 -0.029569498 -0.19266825 0.27662202 -0.17266227 -3023.0441 0 571000 -3023.0441 -3023.0441 2.0268306e-06 -8.7237058e-05 -0.00159072 0.0016840375 -3023.0441 0 571100 -3023.0441 -3023.0441 0.0018654716 0.0018232494 0.0025012322 0.0012719331 -3023.0441 0 571200 -3023.0441 -3023.0441 5.3451083e-05 0.00096915672 2.3733209e-05 -0.00083253668 -3023.0441 0 571300 -3023.0441 -3023.0441 -3.1978939e-07 -1.8996296e-07 -4.3532459e-07 -3.3408063e-07 -3023.0441 0 571334 -3023.0441 -3023.0441 -1.3681423e-07 -2.7526861e-07 1.4796464e-07 -2.831387e-07 -3023.0441 0 Loop time of 4.76453 on 1 procs for 1155 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.88152585 -3023.0441107 -3023.0441107 Force two-norm initial, final = 28.6549 4.27256e-10 Force max component initial, final = 27.262 2.68702e-10 Final line search alpha, max atom move = 1 2.68702e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6835 | 3.6835 | 3.6835 | 0.0 | 77.31 Neigh | 0.42483 | 0.42483 | 0.42483 | 0.0 | 8.92 Comm | 0.14544 | 0.14544 | 0.14544 | 0.0 | 3.05 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.04 Other | | 0.5087 | | | 10.68 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: 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 = 230 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571334 -3021.0956 -3021.0956 10261.448 -2235.3407 2214.4056 30805.279 -3021.0956 0 571400 -3021.2732 -3021.2732 -76.461824 1105.0232 253.3552 -1587.7638 -3021.2732 0 571500 -3021.277 -3021.277 -86.759467 -50.211489 -399.11388 189.04697 -3021.277 0 571600 -3021.2771 -3021.2771 -7.9131155 -7.4778291 -14.768531 -1.4929868 -3021.2771 0 571700 -3021.2771 -3021.2771 15.452177 -3.4169767 90.63226 -40.858752 -3021.2771 0 571800 -3021.2771 -3021.2771 0.20955122 -1.1998474 1.5701972 0.25830389 -3021.2771 0 571900 -3021.2771 -3021.2771 0.15810697 0.15831601 0.0050677416 0.31093714 -3021.2771 0 571952 -3021.2771 -3021.2771 -0.35095021 -0.23549424 -0.12330161 -0.69405477 -3021.2771 0 Loop time of 2.64132 on 1 procs for 618 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.09559907 -3021.27708083 -3021.27708083 Force two-norm initial, final = 30.7379 0.000799894 Force max component initial, final = 29.2487 0.000658946 Final line search alpha, max atom move = 1 0.000658946 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6888 | 1.6888 | 1.6888 | 0.0 | 63.94 Neigh | 0.69401 | 0.69401 | 0.69401 | 0.0 | 26.28 Comm | 0.091729 | 0.091729 | 0.091729 | 0.0 | 3.47 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.1659 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 571952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571952 -3020.3951 -3020.3951 4702.1264 1085.3177 -1163.6055 14184.667 -3020.3951 0 572000 -3020.4335 -3020.4335 -392.90042 286.08581 -971.41972 -493.36734 -3020.4335 0 572100 -3020.4356 -3020.4356 86.588138 204.10153 346.66428 -291.0014 -3020.4356 0 572200 -3020.4356 -3020.4356 0.62942394 2.8875735 -10.158893 9.1595918 -3020.4356 0 572300 -3020.4356 -3020.4356 0.83151245 8.4066013 -4.3543042 -1.5577598 -3020.4356 0 572400 -3020.4356 -3020.4356 -3.3776333 6.5240053 -2.969741 -13.687164 -3020.4356 0 572500 -3020.4356 -3020.4356 0.082485293 0.018040145 0.063789923 0.16562581 -3020.4356 0 572600 -3020.4356 -3020.4356 0.0038313683 0.022198188 0.014619567 -0.02532365 -3020.4356 0 572700 -3020.4356 -3020.4356 0.00056565067 0.0007797665 0.00023605444 0.00068113108 -3020.4356 0 572800 -3020.4356 -3020.4356 -4.6723719e-08 -4.384207e-08 -9.6878873e-08 5.4978711e-10 -3020.4356 0 572815 -3020.4356 -3020.4356 -3.9588524e-07 -5.2127535e-07 -4.0503733e-07 -2.6134303e-07 -3020.4356 0 Loop time of 3.54961 on 1 procs for 863 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.39511188 -3020.4355996 -3020.4355996 Force two-norm initial, final = 14.1608 6.90816e-10 Force max component initial, final = 13.4739 4.95261e-10 Final line search alpha, max atom move = 1 4.95261e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6983 | 2.6983 | 2.6983 | 0.0 | 76.02 Neigh | 0.39714 | 0.39714 | 0.39714 | 0.0 | 11.19 Comm | 0.14644 | 0.14644 | 0.14644 | 0.0 | 4.13 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.03 Other | | 0.3065 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 178 Dangerous builds = 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 : 572815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572815 -3018.5469 -3018.5469 10036.119 -2374.5683 1681.1949 30801.729 -3018.5469 0 572900 -3018.7239 -3018.7239 -819.34916 383.61122 -2126.9258 -714.73289 -3018.7239 0 573000 -3018.7246 -3018.7246 42.289647 45.962567 83.800965 -2.8945917 -3018.7246 0 573100 -3018.7247 -3018.7247 -30.676457 -58.731083 0.47188322 -33.770171 -3018.7247 0 573200 -3018.7247 -3018.7247 -1.4576441 -1.2680305 -1.3237146 -1.7811873 -3018.7247 0 573300 -3018.7247 -3018.7247 -0.23162488 1.4057406 -2.5862897 0.48567448 -3018.7247 0 573400 -3018.7247 -3018.7247 1.2262051 2.1701655 1.2645304 0.24391947 -3018.7247 0 573500 -3018.7247 -3018.7247 -0.59717735 -1.7655278 1.1930301 -1.2190343 -3018.7247 0 573600 -3018.7247 -3018.7247 0.0015791574 -0.011784363 -0.0020239725 0.018545808 -3018.7247 0 573654 -3018.7247 -3018.7247 0.0019936021 -0.0053085069 0.0089042923 0.0023850209 -3018.7247 0 Loop time of 3.55042 on 1 procs for 839 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.5469332 -3018.72467168 -3018.72467168 Force two-norm initial, final = 30.6873 1.06061e-05 Force max component initial, final = 29.2648 8.46344e-06 Final line search alpha, max atom move = 1 8.46344e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.544 | 2.544 | 2.544 | 0.0 | 71.65 Neigh | 0.56857 | 0.56857 | 0.56857 | 0.0 | 16.01 Comm | 0.17779 | 0.17779 | 0.17779 | 0.0 | 5.01 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.03 Other | | 0.2589 | | | 7.29 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: 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 = 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 : 573654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573654 -3017.0695 -3017.0695 8950.5056 -2363.1225 1632.3973 27582.242 -3017.0695 0 573700 -3017.2061 -3017.2061 343.7482 47.749066 513.75664 469.73889 -3017.2061 0 573800 -3017.2118 -3017.2118 12.02287 -176.49591 182.49805 30.066475 -3017.2118 0 573900 -3017.212 -3017.212 -12.467402 -20.183437 9.645508 -26.864276 -3017.212 0 574000 -3017.212 -3017.212 30.006799 58.721841 3.4343142 27.864242 -3017.212 0 574100 -3017.212 -3017.212 -0.33592253 -0.72232653 0.53300399 -0.81844504 -3017.212 0 574200 -3017.212 -3017.212 0.006846265 -0.013841943 0.028062373 0.0063183648 -3017.212 0 574300 -3017.212 -3017.212 0.00049864957 -0.0036219579 -4.4434182e-05 0.0051623408 -3017.212 0 574400 -3017.212 -3017.212 -1.4196615e-05 -7.5522226e-06 -1.481653e-05 -2.0221092e-05 -3017.212 0 574500 -3017.212 -3017.212 1.5573754e-07 2.2010182e-07 1.937788e-07 5.3332015e-08 -3017.212 0 574531 -3017.212 -3017.212 -1.7273736e-07 3.9303449e-08 -5.8386132e-07 2.6345792e-08 -3017.212 0 Loop time of 3.54059 on 1 procs for 877 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 = -3017.06948882 -3017.21201686 -3017.21201686 Force two-norm initial, final = 27.4938 5.72098e-10 Force max component initial, final = 26.2181 5.55191e-10 Final line search alpha, max atom move = 1 5.55191e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5046 | 2.5046 | 2.5046 | 0.0 | 70.74 Neigh | 0.67846 | 0.67846 | 0.67846 | 0.0 | 19.16 Comm | 0.097029 | 0.097029 | 0.097029 | 0.0 | 2.74 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.03 Other | | 0.2593 | | | 7.32 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: 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 = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574531 -3015.8238 -3015.8238 7720.885 -2137.6884 1398.5522 23901.791 -3015.8238 0 574600 -3015.9281 -3015.9281 70.482388 4.4586025 -8.2370999 215.22566 -3015.9281 0 574700 -3015.9293 -3015.9293 9.6051459 17.291424 -6.5081362 18.03215 -3015.9293 0 574800 -3015.9294 -3015.9294 -16.161522 30.90148 -17.154966 -62.231081 -3015.9294 0 574900 -3015.9294 -3015.9294 7.0962511 5.5101698 2.78833 12.990253 -3015.9294 0 575000 -3015.9294 -3015.9294 0.6052951 0.45642712 1.8770452 -0.51758699 -3015.9294 0 575100 -3015.9294 -3015.9294 -0.32602519 -1.1100088 0.11442276 0.017510446 -3015.9294 0 575200 -3015.9294 -3015.9294 0.090119191 0.048331282 -0.11115279 0.33317908 -3015.9294 0 575300 -3015.9294 -3015.9294 -0.0056225248 0.096595174 0.023308757 -0.13677151 -3015.9294 0 575400 -3015.9294 -3015.9294 -0.021777983 -0.075106584 -0.019230649 0.029003285 -3015.9294 0 575500 -3015.9294 -3015.9294 0.013086918 0.014979642 0.0064490305 0.01783208 -3015.9294 0 575600 -3015.9294 -3015.9294 -0.0001738788 0.0046168003 -0.00087720992 -0.0042612268 -3015.9294 0 575700 -3015.9294 -3015.9294 1.7818208e-07 7.5151552e-08 -8.687434e-08 5.4626903e-07 -3015.9294 0 575800 -3015.9294 -3015.9294 4.4300703e-07 5.8853888e-07 4.2433781e-07 3.161444e-07 -3015.9294 0 575862 -3015.9294 -3015.9294 2.360978e-08 5.1313239e-08 -1.2806022e-09 2.0796702e-08 -3015.9294 0 Loop time of 4.78035 on 1 procs for 1331 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 = -3015.82384179 -3015.92936765 -3015.92936765 Force two-norm initial, final = 23.8008 6.72157e-11 Force max component initial, final = 22.7293 4.88169e-11 Final line search alpha, max atom move = 1 4.88169e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7388 | 3.7388 | 3.7388 | 0.0 | 78.21 Neigh | 0.44794 | 0.44794 | 0.44794 | 0.0 | 9.37 Comm | 0.19854 | 0.19854 | 0.19854 | 0.0 | 4.15 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.03 Other | | 0.3933 | | | 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: 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 = 233 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 : 575862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575862 -3014.814 -3014.814 6206.9526 -1872.3724 1099.6696 19393.561 -3014.814 0 575900 -3014.8815 -3014.8815 -1108.1783 -3167.6185 258.41387 -415.33025 -3014.8815 0 576000 -3014.8848 -3014.8848 131.74197 176.93588 -68.752165 287.0422 -3014.8848 0 576100 -3014.8849 -3014.8849 -27.166339 -13.919035 -52.083534 -15.496448 -3014.8849 0 576200 -3014.8849 -3014.8849 -4.7630347 3.6816449 -7.39101 -10.579739 -3014.8849 0 576300 -3014.8849 -3014.8849 -1.7864469 0.024901218 2.7167722 -8.1010141 -3014.8849 0 576400 -3014.8849 -3014.8849 -0.71446448 -0.85582818 -2.4865059 1.1989406 -3014.8849 0 576500 -3014.8849 -3014.8849 0.021875841 -0.17851199 0.33080323 -0.086663723 -3014.8849 0 576569 -3014.8849 -3014.8849 -0.00080938458 -0.035624653 0.041433001 -0.0082365023 -3014.8849 0 Loop time of 3.12612 on 1 procs for 707 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 = -3014.81403043 -3014.88490844 -3014.88490844 Force two-norm initial, final = 19.3252 6.17752e-05 Force max component initial, final = 18.4491 3.94262e-05 Final line search alpha, max atom move = 1 3.94262e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.088 | 2.088 | 2.088 | 0.0 | 66.79 Neigh | 0.65527 | 0.65527 | 0.65527 | 0.0 | 20.96 Comm | 0.12023 | 0.12023 | 0.12023 | 0.0 | 3.85 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.03 Other | | 0.2615 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 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 : 576569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576569 -3014.0358 -3014.0358 4768.3788 -1495.4021 822.27468 14978.264 -3014.0358 0 576600 -3014.0755 -3014.0755 395.74036 1645.9692 662.82566 -1121.5737 -3014.0755 0 576700 -3014.0783 -3014.0783 766.37799 769.13727 1344.1088 185.88792 -3014.0783 0 576800 -3014.0785 -3014.0785 0.040062548 0.17571922 7.3247562 -7.3802878 -3014.0785 0 576900 -3014.0785 -3014.0785 -0.55989889 -0.44310413 -0.83606279 -0.40052976 -3014.0785 0 577000 -3014.0785 -3014.0785 1.490791 3.5452004 0.87252213 0.054650406 -3014.0785 0 577100 -3014.0785 -3014.0785 0.33640697 0.5069085 0.58310168 -0.08078926 -3014.0785 0 577200 -3014.0785 -3014.0785 0.17383453 0.47025738 -0.097164823 0.14841105 -3014.0785 0 577300 -3014.0785 -3014.0785 1.5143078 2.7839775 0.91849991 0.84044606 -3014.0785 0 577400 -3014.0785 -3014.0785 0.0042192397 0.017684389 0.04480323 -0.049829899 -3014.0785 0 Loop time of 3.13806 on 1 procs for 831 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.03575552 -3014.0785226 -3014.0785226 Force two-norm initial, final = 14.9241 6.72235e-05 Force max component initial, final = 14.2532 4.74178e-05 Final line search alpha, max atom move = 1 4.74178e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2855 | 2.2855 | 2.2855 | 0.0 | 72.83 Neigh | 0.4335 | 0.4335 | 0.4335 | 0.0 | 13.81 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 3.48 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.03 Other | | 0.3088 | | | 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: 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 = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577400 -3013.4852 -3013.4852 3280.9743 -1283.0265 574.99702 10550.952 -3013.4852 0 577500 -3013.5067 -3013.5067 -64.467109 -161.21171 38.073161 -70.262783 -3013.5067 0 577600 -3013.5068 -3013.5068 -13.322864 -6.4497844 -6.6584659 -26.860341 -3013.5068 0 577700 -3013.5068 -3013.5068 3.4077387 -1.591582 3.8387582 7.9760398 -3013.5068 0 577800 -3013.5068 -3013.5068 0.10617432 0.76094596 -0.68281479 0.24039177 -3013.5068 0 577900 -3013.5068 -3013.5068 0.012340922 -0.10593441 0.75045055 -0.60749337 -3013.5068 0 578000 -3013.5068 -3013.5068 -0.040936308 0.37122804 -0.2847745 -0.20926247 -3013.5068 0 578100 -3013.5068 -3013.5068 -0.050098998 -0.12720101 0.11338014 -0.13647612 -3013.5068 0 578200 -3013.5068 -3013.5068 -0.0001612996 -0.0017056881 -0.00032274824 0.0015445376 -3013.5068 0 578300 -3013.5068 -3013.5068 -1.910969e-06 -1.3551608e-06 -3.1074873e-06 -1.2702591e-06 -3013.5068 0 578400 -3013.5068 -3013.5068 -1.0548575e-07 -2.0537063e-07 1.9313294e-07 -3.0421955e-07 -3013.5068 0 578441 -3013.5068 -3013.5068 -1.4486048e-07 -2.0611726e-07 1.2519599e-07 -3.5366018e-07 -3013.5068 0 Loop time of 3.99487 on 1 procs for 1041 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.48521026 -3013.50679451 -3013.50679451 Force two-norm initial, final = 10.5354 4.27058e-10 Force max component initial, final = 10.0427 3.36623e-10 Final line search alpha, max atom move = 1 3.36623e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9548 | 2.9548 | 2.9548 | 0.0 | 73.96 Neigh | 0.50386 | 0.50386 | 0.50386 | 0.0 | 12.61 Comm | 0.14921 | 0.14921 | 0.14921 | 0.0 | 3.73 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.03 Other | | 0.3855 | | | 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: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578441 -3013.1573 -3013.1573 2119.5892 -491.99517 407.19962 6443.563 -3013.1573 0 578500 -3013.1649 -3013.1649 -278.00664 -478.11599 -88.401015 -267.50291 -3013.1649 0 578600 -3013.1652 -3013.1652 4.9481109 8.5211472 10.297845 -3.9746597 -3013.1652 0 578700 -3013.1652 -3013.1652 -6.0112138 -5.4774197 -8.7825108 -3.7737109 -3013.1652 0 578800 -3013.1652 -3013.1652 -0.11513467 0.024020333 -0.48452794 0.11510361 -3013.1652 0 578900 -3013.1652 -3013.1652 -0.0012859063 -0.068827957 0.082915891 -0.017945653 -3013.1652 0 578905 -3013.1652 -3013.1652 -0.012207132 0.0033851607 -0.043872481 0.0038659257 -3013.1652 0 Loop time of 1.88645 on 1 procs for 464 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 = -3013.15731088 -3013.16524123 -3013.16524123 Force two-norm initial, final = 6.39947 0.000120933 Force max component initial, final = 6.13423 4.17706e-05 Final line search alpha, max atom move = 1 4.17706e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 68.98 Neigh | 0.39659 | 0.39659 | 0.39659 | 0.0 | 21.02 Comm | 0.050347 | 0.050347 | 0.050347 | 0.0 | 2.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.012766 | 0.012766 | 0.012766 | 0.0 | 0.68 Other | | 0.1254 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578905 -3013.0495 -3013.0495 690.33651 -158.77001 121.3939 2108.3857 -3013.0495 0 579000 -3013.0504 -3013.0504 38.51617 12.924752 117.78015 -15.156389 -3013.0504 0 579100 -3013.0504 -3013.0504 1.3471195 1.521946 4.1796348 -1.6602221 -3013.0504 0 579200 -3013.0504 -3013.0504 -0.67546142 0.0037208798 -1.114655 -0.91545012 -3013.0504 0 579300 -3013.0504 -3013.0504 -0.020991966 -0.19868669 0.058964474 0.076746315 -3013.0504 0 579400 -3013.0504 -3013.0504 0.0011552262 -0.010108811 0.015941012 -0.0023665228 -3013.0504 0 579500 -3013.0504 -3013.0504 1.7782221e-05 -2.5375057e-05 -6.5008477e-05 0.0001437302 -3013.0504 0 579600 -3013.0504 -3013.0504 1.3303831e-06 1.3087393e-05 -5.4806914e-06 -3.6155526e-06 -3013.0504 0 579683 -3013.0504 -3013.0504 -4.1027689e-08 7.2505065e-09 1.7689537e-08 -1.4802311e-07 -3013.0504 0 Loop time of 2.20149 on 1 procs for 778 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.04952626 -3013.05041573 -3013.05041573 Force two-norm initial, final = 2.09629 2.62164e-10 Force max component initial, final = 2.00739 1.40933e-10 Final line search alpha, max atom move = 1 1.40933e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6133 | 1.6133 | 1.6133 | 0.0 | 73.28 Neigh | 0.30406 | 0.30406 | 0.30406 | 0.0 | 13.81 Comm | 0.082422 | 0.082422 | 0.082422 | 0.0 | 3.74 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.2006 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59640 ave 59640 max 59640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59640 Ave neighs/atom = 514.138 Neighbor list builds = 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 : 579683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579683 -3013.161 -3013.161 -625.12414 226.62326 -79.483584 -2022.5121 -3013.161 0 579700 -3013.1617 -3013.1617 -217.04392 -338.63601 81.699477 -394.19523 -3013.1617 0 579800 -3013.1618 -3013.1618 -6.1172151 -10.516375 -8.8771131 1.0418431 -3013.1618 0 579900 -3013.1618 -3013.1618 -1.5973289 -2.8698754 -1.2069241 -0.71518728 -3013.1618 0 580000 -3013.1618 -3013.1618 -1.156138 -1.5707116 -2.0546718 0.15696935 -3013.1618 0 580100 -3013.1618 -3013.1618 0.62482054 1.1127618 0.35800229 0.4036975 -3013.1618 0 580200 -3013.1618 -3013.1618 -0.088631424 -0.18485103 -0.17532647 0.094283224 -3013.1618 0 580300 -3013.1618 -3013.1618 -0.027655512 0.0073894504 -0.03008276 -0.060273225 -3013.1618 0 580344 -3013.1618 -3013.1618 0.037590739 0.21771058 -0.0019391076 -0.10299925 -3013.1618 0 Loop time of 2.82544 on 1 procs for 661 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.16102515 -3013.16182037 -3013.16182037 Force two-norm initial, final = 2.01117 0.000254043 Force max component initial, final = 1.9257 0.000207282 Final line search alpha, max atom move = 1 0.000207282 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.117 | 2.117 | 2.117 | 0.0 | 74.93 Neigh | 0.3011 | 0.3011 | 0.3011 | 0.0 | 10.66 Comm | 0.15702 | 0.15702 | 0.15702 | 0.0 | 5.56 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.03 Other | | 0.2493 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 95 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 : 580344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580344 -3013.4925 -3013.4925 -1882.5422 620.94841 -327.22031 -5941.3547 -3013.4925 0 580400 -3013.4995 -3013.4995 -212.14515 -808.44057 -469.04175 641.04686 -3013.4995 0 580500 -3013.4998 -3013.4998 -8.8400535 0.6188235 -19.421662 -7.7173224 -3013.4998 0 580600 -3013.4998 -3013.4998 -12.296118 -9.4557875 -17.37908 -10.053488 -3013.4998 0 580700 -3013.4998 -3013.4998 1.2470341 1.3085612 1.9393202 0.49322101 -3013.4998 0 580800 -3013.4998 -3013.4998 0.03503892 0.038524926 -0.15603822 0.22263006 -3013.4998 0 580900 -3013.4998 -3013.4998 -0.0079175561 0.0036830994 0.0073326627 -0.03476843 -3013.4998 0 581000 -3013.4998 -3013.4998 0.041802916 0.010282547 0.06393531 0.051190892 -3013.4998 0 581100 -3013.4998 -3013.4998 1.3807311e-05 0.00021660795 -0.00024026994 6.5083918e-05 -3013.4998 0 581200 -3013.4998 -3013.4998 2.6502762e-08 -7.5394697e-08 2.1725253e-07 -6.2349548e-08 -3013.4998 0 581300 -3013.4998 -3013.4998 1.9332492e-07 2.2175274e-09 2.1607794e-07 3.616793e-07 -3013.4998 0 581310 -3013.4998 -3013.4998 3.9199619e-08 5.1296978e-08 1.7961718e-08 4.834016e-08 -3013.4998 0 Loop time of 4.16863 on 1 procs for 966 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.4924902 -3013.49978574 -3013.49978574 Force two-norm initial, final = 5.91919 8.16358e-11 Force max component initial, final = 5.65678 4.88344e-11 Final line search alpha, max atom move = 1 4.88344e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1254 | 3.1254 | 3.1254 | 0.0 | 74.97 Neigh | 0.48875 | 0.48875 | 0.48875 | 0.0 | 11.72 Comm | 0.11827 | 0.11827 | 0.11827 | 0.0 | 2.84 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.03 Other | | 0.4348 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581310 -3014.0462 -3014.0462 -3086.5146 1074.4902 -539.83411 -9794.2 -3014.0462 0 581400 -3014.0661 -3014.0661 43.635598 79.769871 19.699176 31.437748 -3014.0661 0 581500 -3014.0665 -3014.0665 -6.0683689 -5.9804309 -13.053213 0.82853725 -3014.0665 0 581600 -3014.0665 -3014.0665 1.9784403 13.448022 -3.2613776 -4.2513232 -3014.0665 0 581700 -3014.0665 -3014.0665 0.7253272 1.1083332 -0.014666723 1.0823151 -3014.0665 0 581800 -3014.0665 -3014.0665 -0.0077831892 0.010142967 0.19618447 -0.229677 -3014.0665 0 581900 -3014.0665 -3014.0665 -0.13989082 -0.22202296 0.20341983 -0.40106933 -3014.0665 0 582000 -3014.0665 -3014.0665 -0.0045275886 -0.0065375706 -0.0017135736 -0.0053316216 -3014.0665 0 582100 -3014.0665 -3014.0665 -6.000611e-06 -5.985368e-06 -6.1250049e-06 -5.8914601e-06 -3014.0665 0 582179 -3014.0665 -3014.0665 1.1070054e-07 -2.1327187e-07 3.6344746e-07 1.8192602e-07 -3014.0665 0 Loop time of 3.08656 on 1 procs for 869 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 = -3014.04623667 -3014.06647693 -3014.06647693 Force two-norm initial, final = 9.76407 4.40895e-10 Force max component initial, final = 9.3241 3.45948e-10 Final line search alpha, max atom move = 1 3.45948e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2372 | 2.2372 | 2.2372 | 0.0 | 72.48 Neigh | 0.47901 | 0.47901 | 0.47901 | 0.0 | 15.52 Comm | 0.10907 | 0.10907 | 0.10907 | 0.0 | 3.53 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.03 Other | | 0.26 | | | 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: 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 = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582179 -3014.8273 -3014.8273 -4317.7738 1314.7117 -728.62991 -13539.403 -3014.8273 0 582200 -3014.8611 -3014.8611 364.77514 -81.306523 1886.7456 -711.11367 -3014.8611 0 582300 -3014.8667 -3014.8667 -26.982004 18.404178 -53.900015 -45.450176 -3014.8667 0 582400 -3014.8667 -3014.8667 8.6204309 55.575199 -10.222176 -19.491731 -3014.8667 0 582500 -3014.8668 -3014.8668 -0.14099393 -3.404476 -0.96038844 3.9418826 -3014.8668 0 582600 -3014.8668 -3014.8668 0.63639485 0.96775563 0.59080224 0.35062666 -3014.8668 0 582700 -3014.8668 -3014.8668 0.82763024 0.092561205 0.57218649 1.818143 -3014.8668 0 582800 -3014.8668 -3014.8668 -0.031373721 0.18136005 -0.071672912 -0.2038083 -3014.8668 0 582900 -3014.8668 -3014.8668 -0.0058303969 0.062686591 0.011044662 -0.091222444 -3014.8668 0 582976 -3014.8668 -3014.8668 0.0016706908 0.00060978241 0.016566424 -0.012164134 -3014.8668 0 Loop time of 3.18617 on 1 procs for 797 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.82725723 -3014.86675386 -3014.86675386 Force two-norm initial, final = 13.4832 2.62951e-05 Force max component initial, final = 12.8873 1.57651e-05 Final line search alpha, max atom move = 1 1.57651e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2701 | 2.2701 | 2.2701 | 0.0 | 71.25 Neigh | 0.51118 | 0.51118 | 0.51118 | 0.0 | 16.04 Comm | 0.13869 | 0.13869 | 0.13869 | 0.0 | 4.35 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.011836 | 0.011836 | 0.011836 | 0.0 | 0.37 Other | | 0.2542 | | | 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: 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 = 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 : 582976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582976 -3015.8406 -3015.8406 -5569.4509 1575.5945 -1044.1755 -17239.772 -3015.8406 0 583000 -3015.8973 -3015.8973 -431.96406 -530.98599 -617.2405 -147.66568 -3015.8973 0 583100 -3015.9054 -3015.9054 32.583095 -78.571674 68.783924 107.53703 -3015.9054 0 583200 -3015.9055 -3015.9055 5.8172485 5.1699858 5.244202 7.0375578 -3015.9055 0 583300 -3015.9055 -3015.9055 9.7615464 23.065271 3.2616402 2.957728 -3015.9055 0 583400 -3015.9055 -3015.9055 2.3532498 0.53780957 0.14497994 6.37696 -3015.9055 0 583500 -3015.9055 -3015.9055 0.44142456 0.26161645 -0.010103659 1.0727609 -3015.9055 0 583591 -3015.9055 -3015.9055 -0.11106687 0.0070675384 -0.056210042 -0.28405812 -3015.9055 0 Loop time of 2.71442 on 1 procs for 615 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.8405756 -3015.90546186 -3015.90546186 Force two-norm initial, final = 17.1622 0.000284043 Force max component initial, final = 16.4055 0.000270313 Final line search alpha, max atom move = 1 0.000270313 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8053 | 1.8053 | 1.8053 | 0.0 | 66.51 Neigh | 0.57368 | 0.57368 | 0.57368 | 0.0 | 21.13 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 4.30 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.03 Other | | 0.2178 | | | 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: 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 = 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 : 583591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583591 -3017.0881 -3017.0881 -6665.562 1704.7323 -1182.7517 -20518.666 -3017.0881 0 583600 -3017.1535 -3017.1535 2879.9576 -2258.5144 8790.9352 2107.4521 -3017.1535 0 583700 -3017.1828 -3017.1828 -53.36733 -44.570936 -18.739003 -96.792053 -3017.1828 0 583800 -3017.183 -3017.183 24.850437 46.186695 31.024952 -2.6603364 -3017.183 0 583900 -3017.183 -3017.183 -8.7837454 3.029138 -30.785169 1.4047946 -3017.183 0 584000 -3017.183 -3017.183 0.24470976 -0.35589367 0.50410448 0.58591847 -3017.183 0 584100 -3017.183 -3017.183 0.6618404 1.1179853 0.39174068 0.47579518 -3017.183 0 584200 -3017.183 -3017.183 0.19247971 0.8313965 -0.48360986 0.22965249 -3017.183 0 584300 -3017.183 -3017.183 0.28681095 0.30169972 0.30517988 0.25355324 -3017.183 0 584400 -3017.183 -3017.183 0.092956068 -0.048878023 -0.031511695 0.35925792 -3017.183 0 584500 -3017.183 -3017.183 0.0026280236 -0.00041163604 -0.0020199213 0.010315628 -3017.183 0 584600 -3017.183 -3017.183 0.0076591655 0.0046365471 -0.0092486366 0.027589586 -3017.183 0 584700 -3017.183 -3017.183 0.00054133966 0.0011633381 -0.00030596782 0.00076664867 -3017.183 0 584800 -3017.183 -3017.183 1.1719355e-07 1.4772711e-07 -2.8881279e-07 4.9266632e-07 -3017.183 0 584819 -3017.183 -3017.183 -5.3509966e-07 1.9827248e-07 3.6332485e-08 -1.8399039e-06 -3017.183 0 Loop time of 4.42839 on 1 procs for 1228 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 = -3017.08806785 -3017.18302268 -3017.18302268 Force two-norm initial, final = 20.4225 1.84205e-09 Force max component initial, final = 19.5196 1.75034e-09 Final line search alpha, max atom move = 1 1.75034e-09 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3347 | 3.3347 | 3.3347 | 0.0 | 75.30 Neigh | 0.45354 | 0.45354 | 0.45354 | 0.0 | 10.24 Comm | 0.15696 | 0.15696 | 0.15696 | 0.0 | 3.54 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.03 Other | | 0.4814 | | | 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: 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 = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584819 -3018.5628 -3018.5628 -7663.0417 1848.0771 -1372.48 -23464.722 -3018.5628 0 584900 -3018.6878 -3018.6878 56.970098 820.00804 390.8153 -1039.9131 -3018.6878 0 585000 -3018.6894 -3018.6894 -57.459261 -120.6072 2.4657962 -54.236384 -3018.6894 0 585100 -3018.6894 -3018.6894 -15.225014 -20.700895 19.412434 -44.386581 -3018.6894 0 585200 -3018.6894 -3018.6894 -0.7275467 6.2864103 3.6295497 -12.0986 -3018.6894 0 585300 -3018.6894 -3018.6894 3.8293349 5.3457846 5.4991649 0.64305507 -3018.6894 0 585400 -3018.6894 -3018.6894 -0.4183177 -0.72009067 0.12650968 -0.66137211 -3018.6894 0 585500 -3018.6894 -3018.6894 -0.036229947 -0.36948775 0.053933215 0.2068647 -3018.6894 0 585600 -3018.6894 -3018.6894 -0.013528199 -0.0073182517 -0.021752568 -0.011513777 -3018.6894 0 585700 -3018.6894 -3018.6894 -0.00024613967 6.6019472e-05 -0.00084156276 3.7124268e-05 -3018.6894 0 585800 -3018.6894 -3018.6894 -7.0168075e-07 4.1302481e-06 -3.2561907e-06 -2.9790996e-06 -3018.6894 0 585900 -3018.6894 -3018.6894 -1.048805e-07 -8.0374522e-08 -1.0738719e-07 -1.2687978e-07 -3018.6894 0 585959 -3018.6894 -3018.6894 3.342969e-07 3.4591376e-07 -2.8952417e-08 6.8592935e-07 -3018.6894 0 Loop time of 4.31894 on 1 procs for 1140 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 = -3018.56282573 -3018.68944731 -3018.68944731 Force two-norm initial, final = 23.3592 7.33083e-10 Force max component initial, final = 22.3139 6.52301e-10 Final line search alpha, max atom move = 1 6.52301e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.102 | 3.102 | 3.102 | 0.0 | 71.82 Neigh | 0.58403 | 0.58403 | 0.58403 | 0.0 | 13.52 Comm | 0.19597 | 0.19597 | 0.19597 | 0.0 | 4.54 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.03 Other | | 0.4353 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 230 Dangerous builds = 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 : 585959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585959 -3020.2361 -3020.2361 -8618.8462 1707.158 -1513.1354 -26050.561 -3020.2361 0 586000 -3020.3845 -3020.3845 -2409.2419 1714.5172 -1103.8978 -7838.3453 -3020.3845 0 586100 -3020.3929 -3020.3929 32.854339 479.59854 171.71248 -552.748 -3020.3929 0 586200 -3020.3931 -3020.3931 33.546092 6.7831552 51.718619 42.1365 -3020.3931 0 586300 -3020.3931 -3020.3931 -5.6602401 -12.469255 -17.674103 13.162637 -3020.3931 0 586400 -3020.3931 -3020.3931 0.16174567 -1.5934998 -1.3804323 3.4591691 -3020.3931 0 586500 -3020.3931 -3020.3931 0.68792191 0.73316965 1.6482484 -0.31765227 -3020.3931 0 586600 -3020.3931 -3020.3931 0.036519169 0.18149632 -0.13219092 0.060252105 -3020.3931 0 586661 -3020.3931 -3020.3931 -0.085372576 -0.082012974 -0.081755599 -0.092349156 -3020.3931 0 Loop time of 2.97111 on 1 procs for 702 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.23606535 -3020.39310379 -3020.39310379 Force two-norm initial, final = 25.901 0.000241196 Force max component initial, final = 24.7624 8.77858e-05 Final line search alpha, max atom move = 1 8.77858e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9011 | 1.9011 | 1.9011 | 0.0 | 63.99 Neigh | 0.70194 | 0.70194 | 0.70194 | 0.0 | 23.63 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 4.10 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.03 Other | | 0.2451 | | | 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: 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 = 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 : 586661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586661 -3022.049 -3022.049 -8822.5396 1648.6568 -1375.4406 -26740.835 -3022.049 0 586700 -3022.2095 -3022.2095 2531.7617 4789.7179 1290.4155 1515.1518 -3022.2095 0 586800 -3022.2223 -3022.2223 -469.00719 -611.85375 -312.21877 -482.94906 -3022.2223 0 586900 -3022.2226 -3022.2226 -66.243083 -174.85767 -61.026219 37.154639 -3022.2226 0 587000 -3022.2227 -3022.2227 -2.2370395 14.662602 -1.2356581 -20.138062 -3022.2227 0 587100 -3022.2227 -3022.2227 1.1320893 0.6353061 0.87760371 1.8833582 -3022.2227 0 587200 -3022.2227 -3022.2227 0.18466671 5.6025643 -0.24589878 -4.8026654 -3022.2227 0 587300 -3022.2227 -3022.2227 -0.20970703 -0.74810799 0.16344774 -0.044460828 -3022.2227 0 587338 -3022.2227 -3022.2227 -0.23470976 -0.34867981 -0.14276681 -0.21268267 -3022.2227 0 Loop time of 2.45547 on 1 procs for 677 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 = -3022.04902692 -3022.22267946 -3022.22267946 Force two-norm initial, final = 26.6247 0.000468988 Force max component initial, final = 25.4068 0.000331091 Final line search alpha, max atom move = 1 0.000331091 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 62.95 Neigh | 0.53873 | 0.53873 | 0.53873 | 0.0 | 21.94 Comm | 0.10729 | 0.10729 | 0.10729 | 0.0 | 4.37 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.03 Other | | 0.2628 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 587338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587338 -3023.8797 -3023.8797 -8796.719 1105.3941 -1188.1885 -26307.363 -3023.8797 0 587400 -3024.0442 -3024.0442 314.68574 78.619095 321.33214 544.106 -3024.0442 0 587500 -3024.0482 -3024.0482 -62.46432 -55.246237 287.49243 -419.63915 -3024.0482 0 587600 -3024.0483 -3024.0483 2.4862784 11.186643 2.3191033 -6.0469114 -3024.0483 0 587700 -3024.0483 -3024.0483 4.3490037 7.7757632 5.068964 0.20228381 -3024.0483 0 587800 -3024.0483 -3024.0483 1.0003111 4.7435814 1.841309 -3.5839571 -3024.0483 0 587900 -3024.0483 -3024.0483 0.85446204 0.74082125 1.173566 0.64899882 -3024.0483 0 588000 -3024.0483 -3024.0483 0.34639218 0.25279757 0.44676579 0.33961319 -3024.0483 0 588003 -3024.0483 -3024.0483 0.17391043 0.17173642 0.10921711 0.24077776 -3024.0483 0 Loop time of 1.87502 on 1 procs for 665 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 = -3023.87967715 -3024.04834671 -3024.04834671 Force two-norm initial, final = 26.1644 0.000417356 Force max component initial, final = 24.9832 0.000228674 Final line search alpha, max atom move = 1 0.000228674 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 60.62 Neigh | 0.50696 | 0.50696 | 0.50696 | 0.0 | 27.04 Comm | 0.088605 | 0.088605 | 0.088605 | 0.0 | 4.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.04 Other | | 0.1418 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 280 Dangerous builds = 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 : 588003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588003 -3025.5322 -3025.5322 -7815.308 429.82605 -788.26329 -23087.487 -3025.5322 0 588100 -3025.662 -3025.662 -237.76679 -521.17332 -304.19061 112.06357 -3025.662 0 588200 -3025.6625 -3025.6625 -14.242351 -18.782705 -19.131451 -4.8128964 -3025.6625 0 588300 -3025.6626 -3025.6626 -0.35104409 -1.4793997 -1.2417989 1.6680664 -3025.6626 0 588383 -3025.6626 -3025.6626 0.0012174957 -0.20388798 0.17359485 0.033945614 -3025.6626 0 Loop time of 1.69533 on 1 procs for 380 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 = -3025.53223132 -3025.66255999 -3025.66255999 Force two-norm initial, final = 22.9498 0.000285108 Force max component initial, final = 21.9155 0.000193441 Final line search alpha, max atom move = 1 0.000193441 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 60.41 Neigh | 0.45264 | 0.45264 | 0.45264 | 0.0 | 26.70 Comm | 0.07448 | 0.07448 | 0.07448 | 0.0 | 4.39 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.03 Other | | 0.1435 | | | 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: 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 = 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 : 588383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588383 -3026.7363 -3026.7363 -5582.9831 -297.28604 -135.76382 -16315.899 -3026.7363 0 588400 -3026.7909 -3026.7909 -2014.6115 -1827.115 -409.72854 -3806.9911 -3026.7909 0 588500 -3026.7998 -3026.7998 -181.58811 -532.03888 140.58706 -153.31252 -3026.7998 0 588600 -3026.8007 -3026.8007 0.40827937 -3.2614826 -2.1237801 6.6101008 -3026.8007 0 588700 -3026.8007 -3026.8007 -67.704355 -49.491109 -104.25758 -49.364376 -3026.8007 0 588800 -3026.8007 -3026.8007 4.7897327 8.1250479 1.7258048 4.5183454 -3026.8007 0 588900 -3026.8007 -3026.8007 0.18434107 0.35930393 0.1120814 0.081637892 -3026.8007 0 589000 -3026.8007 -3026.8007 -0.02663795 0.0069335998 0.037804727 -0.12465218 -3026.8007 0 589100 -3026.8007 -3026.8007 -0.00036332993 -0.002396637 -0.00049883682 0.001805484 -3026.8007 0 589200 -3026.8007 -3026.8007 -2.9685646e-07 3.1121492e-06 -4.001324e-06 -1.3945521e-09 -3026.8007 0 589300 -3026.8007 -3026.8007 1.3691791e-08 5.8094045e-09 4.7896922e-08 -1.2630953e-08 -3026.8007 0 589309 -3026.8007 -3026.8007 -9.3784627e-09 2.0388605e-08 -5.6564999e-08 8.0410052e-09 -3026.8007 0 Loop time of 2.97013 on 1 procs for 926 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 = -3026.73632923 -3026.80073801 -3026.80073801 Force two-norm initial, final = 16.2247 7.99511e-11 Force max component initial, final = 15.4818 5.36603e-11 Final line search alpha, max atom move = 1 5.36603e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0609 | 2.0609 | 2.0609 | 0.0 | 69.39 Neigh | 0.50336 | 0.50336 | 0.50336 | 0.0 | 16.95 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 3.99 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.04 Other | | 0.2861 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 589309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589309 -3027.2196 -3027.2196 -2216.8876 -1272.2362 871.17559 -6249.6022 -3027.2196 0 589400 -3027.2286 -3027.2286 16.298044 57.740117 61.998159 -70.844144 -3027.2286 0 589500 -3027.2288 -3027.2288 -11.062598 4.0140284 -22.351138 -14.850685 -3027.2288 0 589600 -3027.2288 -3027.2288 0.075335393 -3.5370996 4.2830164 -0.51991056 -3027.2288 0 589700 -3027.2288 -3027.2288 0.17340082 0.37403089 0.20777103 -0.061599454 -3027.2288 0 589800 -3027.2288 -3027.2288 0.11911166 0.42238824 0.26001985 -0.32507312 -3027.2288 0 589900 -3027.2288 -3027.2288 0.1660179 0.1291999 0.15214357 0.21671023 -3027.2288 0 590000 -3027.2288 -3027.2288 0.0067061716 -0.021715557 0.017701277 0.024132795 -3027.2288 0 590100 -3027.2288 -3027.2288 -5.7523841e-06 6.7447806e-06 -5.0795967e-06 -1.8922336e-05 -3027.2288 0 590200 -3027.2288 -3027.2288 -3.374607e-08 1.3988463e-07 -6.9032695e-08 -1.7209014e-07 -3027.2288 0 590217 -3027.2288 -3027.2288 -5.3621334e-10 3.1125714e-08 7.2968551e-08 -1.057029e-07 -3027.2288 0 Loop time of 2.53062 on 1 procs for 908 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 = -3027.21962171 -3027.22876888 -3027.22876888 Force two-norm initial, final = 6.38629 1.87928e-10 Force max component initial, final = 5.92857 1.00275e-10 Final line search alpha, max atom move = 1 1.00275e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9201 | 1.9201 | 1.9201 | 0.0 | 75.88 Neigh | 0.28318 | 0.28318 | 0.28318 | 0.0 | 11.19 Comm | 0.075552 | 0.075552 | 0.075552 | 0.0 | 2.99 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.04 Other | | 0.2506 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 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 : 590217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590217 -3026.8635 -3026.8635 1752.2998 -2210.3968 2014.3231 5452.9731 -3026.8635 0 590300 -3026.8703 -3026.8703 -90.250351 -28.429231 -76.654482 -165.66734 -3026.8703 0 590400 -3026.8704 -3026.8704 4.2908716 -9.7285689 3.5073607 19.093823 -3026.8704 0 590500 -3026.8704 -3026.8704 -4.820651 -7.8183315 -8.3740787 1.7304572 -3026.8704 0 590600 -3026.8704 -3026.8704 -2.7282559 -3.5295009 -2.4946709 -2.1605958 -3026.8704 0 590700 -3026.8704 -3026.8704 -0.23666115 -0.29627399 0.030420533 -0.44412998 -3026.8704 0 590800 -3026.8704 -3026.8704 0.14710046 0.21640629 0.072590202 0.1523049 -3026.8704 0 590900 -3026.8704 -3026.8704 -0.1044609 -0.20267122 -0.095462851 -0.015248615 -3026.8704 0 591000 -3026.8704 -3026.8704 -6.3961264e-05 0.00053212077 -0.00060476668 -0.00011923789 -3026.8704 0 591100 -3026.8704 -3026.8704 -3.9491669e-07 3.0080947e-06 -2.3015863e-06 -1.8912585e-06 -3026.8704 0 591168 -3026.8704 -3026.8704 -1.3710932e-07 -8.488069e-08 -5.0576714e-08 -2.7587057e-07 -3026.8704 0 Loop time of 3.39957 on 1 procs for 951 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.86346688 -3026.87044807 -3026.87044807 Force two-norm initial, final = 6.12632 3.889e-10 Force max component initial, final = 5.17236 2.61667e-10 Final line search alpha, max atom move = 1 2.61667e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4826 | 2.4826 | 2.4826 | 0.0 | 73.03 Neigh | 0.45214 | 0.45214 | 0.45214 | 0.0 | 13.30 Comm | 0.16401 | 0.16401 | 0.16401 | 0.0 | 4.82 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.03 Other | | 0.2995 | | | 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 174 Dangerous builds = 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 : 591168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591168 -3025.8045 -3025.8045 5390.2276 -2915.5631 3044.9189 16041.327 -3025.8045 0 591200 -3025.8547 -3025.8547 -2427.1582 -775.75913 -2167.0883 -4338.6271 -3025.8547 0 591300 -3025.8595 -3025.8595 89.334468 -293.89328 259.21132 302.68537 -3025.8595 0 591400 -3025.8599 -3025.8599 -10.609905 -17.853021 -16.243494 2.2667994 -3025.8599 0 591500 -3025.8599 -3025.8599 -2.517354 -2.7441659 -2.9690314 -1.8388649 -3025.8599 0 591600 -3025.8599 -3025.8599 -0.075064405 -0.1463116 -0.089253218 0.010371607 -3025.8599 0 591700 -3025.8599 -3025.8599 -0.1737252 -0.22310414 -0.1535258 -0.14454564 -3025.8599 0 591800 -3025.8599 -3025.8599 -0.057420838 -0.046628025 0.034315773 -0.15995026 -3025.8599 0 591900 -3025.8599 -3025.8599 -0.0096311085 -0.01569217 -0.017970152 0.0047689965 -3025.8599 0 591993 -3025.8599 -3025.8599 -0.0020278966 0.0054518035 -0.0027838326 -0.0087516606 -3025.8599 0 Loop time of 3.26976 on 1 procs for 825 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.80454294 -3025.85990438 -3025.85990438 Force two-norm initial, final = 16.4565 1.02398e-05 Force max component initial, final = 15.217 8.30142e-06 Final line search alpha, max atom move = 1 8.30142e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4018 | 2.4018 | 2.4018 | 0.0 | 73.45 Neigh | 0.41119 | 0.41119 | 0.41119 | 0.0 | 12.58 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 3.50 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.03 Other | | 0.3413 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 591993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591993 -3024.336 -3024.336 7996.8245 -3094.7113 3490.8069 23594.378 -3024.336 0 592000 -3024.4112 -3024.4112 1432.0742 1774.3895 -240.49319 2762.3261 -3024.4112 0 592100 -3024.4461 -3024.4461 -1992.301 -2805.7456 -1919.1587 -1251.9986 -3024.4461 0 592200 -3024.4473 -3024.4473 310.84696 385.96618 346.38563 200.18907 -3024.4473 0 592300 -3024.4473 -3024.4473 -8.6646695 -15.894217 4.260139 -14.359931 -3024.4473 0 592400 -3024.4474 -3024.4474 -2.1828189 -0.36533461 -6.7806566 0.59753444 -3024.4474 0 592500 -3024.4474 -3024.4474 -0.36040052 -0.10599729 -1.2735641 0.29835981 -3024.4474 0 592600 -3024.4474 -3024.4474 0.0063896442 -0.0207702 0.036516075 0.0034230575 -3024.4474 0 592700 -3024.4474 -3024.4474 -0.0018136846 0.0023534022 -0.0038814614 -0.0039129946 -3024.4474 0 592800 -3024.4474 -3024.4474 -0.00064913298 -0.00064028526 -0.0006263596 -0.00068075407 -3024.4474 0 592900 -3024.4474 -3024.4474 1.5895186e-07 1.4526006e-07 8.8179204e-09 3.2277761e-07 -3024.4474 0 592982 -3024.4474 -3024.4474 -4.7138946e-07 -8.4431995e-07 -3.1671165e-07 -2.5313677e-07 -3024.4474 0 Loop time of 4.10208 on 1 procs for 989 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 = -3024.3359501 -3024.44735191 -3024.44735191 Force two-norm initial, final = 23.8481 9.02631e-10 Force max component initial, final = 22.3869 8.01506e-10 Final line search alpha, max atom move = 1 8.01506e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9296 | 2.9296 | 2.9296 | 0.0 | 71.42 Neigh | 0.53786 | 0.53786 | 0.53786 | 0.0 | 13.11 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 3.15 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.03 Other | | 0.504 | | | 12.29 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: 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 = 206 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592982 -3022.7443 -3022.7443 8790.2845 -3528.4063 3533.6255 26365.634 -3022.7443 0 593000 -3022.8668 -3022.8668 663.86055 -372.7586 3314.314 -949.97377 -3022.8668 0 593100 -3022.882 -3022.882 -255.28528 -76.614181 -104.62857 -584.61308 -3022.882 0 593200 -3022.8822 -3022.8822 11.08771 10.742025 16.185879 6.3352244 -3022.8822 0 593300 -3022.8822 -3022.8822 -5.5827159 -9.664467 -7.1249143 0.0412336 -3022.8822 0 593400 -3022.8822 -3022.8822 1.6024512 3.1012355 0.54428915 1.1618288 -3022.8822 0 593500 -3022.8822 -3022.8822 0.1272778 0.13366266 0.12389388 0.12427685 -3022.8822 0 593600 -3022.8822 -3022.8822 0.077374984 0.087606023 0.16372566 -0.019206732 -3022.8822 0 593700 -3022.8822 -3022.8822 -0.021847049 -0.05501953 -0.040468488 0.029946871 -3022.8822 0 593800 -3022.8822 -3022.8822 0.0070044038 -0.001010894 -0.0057801229 0.027804228 -3022.8822 0 593900 -3022.8822 -3022.8822 0.0036845086 0.0013716086 0.0059800963 0.0037018209 -3022.8822 0 594000 -3022.8822 -3022.8822 -3.4230235e-05 0.00013386906 -0.00019347576 -4.3084005e-05 -3022.8822 0 594100 -3022.8822 -3022.8822 -3.0375816e-06 -7.6756792e-06 -8.4142166e-06 6.9771509e-06 -3022.8822 0 594125 -3022.8822 -3022.8822 2.539842e-07 5.0600146e-07 4.4590368e-07 -1.8995253e-07 -3022.8822 0 Loop time of 4.62279 on 1 procs for 1143 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.74431129 -3022.88220495 -3022.88220495 Force two-norm initial, final = 26.631 8.4409e-10 Force max component initial, final = 25.0248 4.80519e-10 Final line search alpha, max atom move = 1 4.80519e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4089 | 3.4089 | 3.4089 | 0.0 | 73.74 Neigh | 0.46506 | 0.46506 | 0.46506 | 0.0 | 10.06 Comm | 0.19073 | 0.19073 | 0.19073 | 0.0 | 4.13 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.03 Other | | 0.5564 | | | 12.04 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: 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 = 217 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594125 -3021.2104 -3021.2104 8805.0178 -3300.6775 3299.7924 26415.939 -3021.2104 0 594200 -3021.3421 -3021.3421 422.02507 -436.95096 678.0826 1024.9436 -3021.3421 0 594300 -3021.3465 -3021.3465 -46.280583 -58.335088 -62.186722 -18.31994 -3021.3465 0 594400 -3021.3465 -3021.3465 5.272451 2.8863042 13.582519 -0.65146973 -3021.3465 0 594500 -3021.3465 -3021.3465 4.3914583 -2.9615428 0.97292546 15.162992 -3021.3465 0 594600 -3021.3465 -3021.3465 -0.29280185 0.84356765 0.089567368 -1.8115406 -3021.3465 0 594700 -3021.3465 -3021.3465 0.58909447 0.6366861 0.93860065 0.19199665 -3021.3465 0 594800 -3021.3465 -3021.3465 -0.014960663 -0.044115587 0.01900895 -0.019775353 -3021.3465 0 594853 -3021.3465 -3021.3465 -0.00121714 0.0037227362 -0.013130674 0.0057565175 -3021.3465 0 Loop time of 3.25248 on 1 procs for 728 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 = -3021.21035224 -3021.34653419 -3021.34653419 Force two-norm initial, final = 26.6068 1.56765e-05 Force max component initial, final = 25.082 1.24717e-05 Final line search alpha, max atom move = 1 1.24717e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2625 | 2.2625 | 2.2625 | 0.0 | 69.56 Neigh | 0.64691 | 0.64691 | 0.64691 | 0.0 | 19.89 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 4.41 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.03 Other | | 0.1985 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 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 : 594853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594853 -3019.8391 -3019.8391 8083.6608 -2974.811 2892.027 24333.766 -3019.8391 0 594900 -3019.9473 -3019.9473 -1099.0766 -1257.0282 279.47838 -2319.6798 -3019.9473 0 595000 -3019.9529 -3019.9529 -90.654148 -303.4717 -93.544742 125.054 -3019.9529 0 595100 -3019.9531 -3019.9531 97.459664 33.915874 102.16138 156.30173 -3019.9531 0 595200 -3019.9531 -3019.9531 -5.0539714 -5.6452854 -5.6819268 -3.8347021 -3019.9531 0 595300 -3019.9531 -3019.9531 1.3736589 3.1710419 3.2642402 -2.3143056 -3019.9531 0 595400 -3019.9531 -3019.9531 -0.818505 -0.92141029 -1.7465124 0.21240772 -3019.9531 0 595500 -3019.9531 -3019.9531 -0.33490034 -0.59905459 0.13141693 -0.53706337 -3019.9531 0 595548 -3019.9531 -3019.9531 -0.072340552 0.057779304 0.34764873 -0.6224497 -3019.9531 0 Loop time of 2.95199 on 1 procs for 695 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 = -3019.8391245 -3019.95309099 -3019.95309099 Force two-norm initial, final = 24.4697 0.000710375 Force max component initial, final = 23.1141 0.00059123 Final line search alpha, max atom move = 1 0.00059123 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9211 | 1.9211 | 1.9211 | 0.0 | 65.08 Neigh | 0.5829 | 0.5829 | 0.5829 | 0.0 | 19.75 Comm | 0.14238 | 0.14238 | 0.14238 | 0.0 | 4.82 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.03 Other | | 0.3044 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 595548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595548 -3018.6747 -3018.6747 6956.881 -2535.6704 2389.9902 21016.323 -3018.6747 0 595600 -3018.7563 -3018.7563 793.7998 96.944305 2058.4391 226.01605 -3018.7563 0 595700 -3018.7594 -3018.7594 31.806467 -40.153452 72.009854 63.562999 -3018.7594 0 595800 -3018.7596 -3018.7596 0.86834977 8.852418 26.568953 -32.816321 -3018.7596 0 595900 -3018.7596 -3018.7596 0.68969367 2.2393128 -0.61503886 0.44480704 -3018.7596 0 596000 -3018.7596 -3018.7596 -0.23033273 -0.20452471 -0.19565397 -0.29081953 -3018.7596 0 596100 -3018.7596 -3018.7596 -0.59152654 -0.89058616 -0.10921252 -0.77478094 -3018.7596 0 596200 -3018.7596 -3018.7596 -0.14478042 -0.16791443 -0.063647902 -0.20277891 -3018.7596 0 596300 -3018.7596 -3018.7596 0.0069948956 0.0037669432 -0.042973091 0.060190834 -3018.7596 0 596400 -3018.7596 -3018.7596 -0.00012479231 -0.00020548459 0.00025928493 -0.00042817727 -3018.7596 0 596500 -3018.7596 -3018.7596 -2.3186436e-05 -1.1609704e-05 -2.9589702e-05 -2.8359903e-05 -3018.7596 0 596585 -3018.7596 -3018.7596 -4.4874735e-07 4.9246937e-07 -1.569004e-06 -2.6970742e-07 -3018.7596 0 Loop time of 5.14052 on 1 procs for 1037 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.67467613 -3018.75964512 -3018.75964512 Force two-norm initial, final = 21.1073 1.90926e-09 Force max component initial, final = 19.9702 1.49133e-09 Final line search alpha, max atom move = 1 1.49133e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0332 | 4.0332 | 4.0332 | 0.0 | 78.46 Neigh | 0.53995 | 0.53995 | 0.53995 | 0.0 | 10.50 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 3.26 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.03 Other | | 0.398 | | | 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: 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 = 195 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596585 -3017.7389 -3017.7389 5617.5624 -2071.0963 1900.0681 17023.716 -3017.7389 0 596600 -3017.7851 -3017.7851 -3076.3084 921.7301 -9399.5025 -751.15281 -3017.7851 0 596700 -3017.7949 -3017.7949 -216.20289 112.7516 -209.49486 -551.86542 -3017.7949 0 596800 -3017.795 -3017.795 2.0036409 -3.5481046 1.942188 7.6168392 -3017.795 0 596900 -3017.795 -3017.795 -1.7987569 -1.6896457 -0.97046358 -2.7361613 -3017.795 0 597000 -3017.795 -3017.795 0.8451592 3.3776003 -6.9506756 6.1085528 -3017.795 0 597100 -3017.795 -3017.795 -0.76438129 -3.7537325 2.8455959 -1.3850073 -3017.795 0 597200 -3017.795 -3017.795 0.093517948 0.061801236 0.16208532 0.056667283 -3017.795 0 597251 -3017.795 -3017.795 0.13957479 0.0088291918 -0.11165131 0.5215465 -3017.795 0 Loop time of 3.18767 on 1 procs for 666 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.73885253 -3017.79504802 -3017.79504802 Force two-norm initial, final = 17.0909 0.000540481 Force max component initial, final = 16.1816 0.00049574 Final line search alpha, max atom move = 1 0.00049574 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2334 | 2.2334 | 2.2334 | 0.0 | 70.07 Neigh | 0.46635 | 0.46635 | 0.46635 | 0.0 | 14.63 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 4.80 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.03 Other | | 0.334 | | | 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: 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 = 179 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597251 -3017.0366 -3017.0366 4187.3969 -1618.2515 1390.9881 12789.454 -3017.0366 0 597300 -3017.0671 -3017.0671 -818.08296 -1365.1998 -732.04189 -357.00723 -3017.0671 0 597400 -3017.0686 -3017.0686 74.467749 -136.7988 182.33202 177.87003 -3017.0686 0 597500 -3017.0687 -3017.0687 19.227987 2.2242467 33.395346 22.064369 -3017.0687 0 597600 -3017.0687 -3017.0687 -3.4836965 3.0986546 -7.2349563 -6.3147878 -3017.0687 0 597700 -3017.0687 -3017.0687 -0.26161441 -0.47356537 0.47917491 -0.79045276 -3017.0687 0 597800 -3017.0687 -3017.0687 -0.65278819 -0.82713498 -0.101889 -1.0293406 -3017.0687 0 597900 -3017.0687 -3017.0687 -0.17323219 -0.3353531 -0.21768652 0.033343059 -3017.0687 0 598000 -3017.0687 -3017.0687 -0.36145543 -0.11188565 -0.47499572 -0.49748493 -3017.0687 0 598063 -3017.0687 -3017.0687 0.065044832 -0.10144637 0.20945988 0.087120989 -3017.0687 0 Loop time of 3.81984 on 1 procs for 812 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.03662538 -3017.06867 -3017.06867 Force two-norm initial, final = 12.8395 0.000279141 Force max component initial, final = 12.16 0.000199189 Final line search alpha, max atom move = 1 0.000199189 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8039 | 2.8039 | 2.8039 | 0.0 | 73.40 Neigh | 0.50964 | 0.50964 | 0.50964 | 0.0 | 13.34 Comm | 0.16833 | 0.16833 | 0.16833 | 0.0 | 4.41 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.03 Other | | 0.3367 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 598063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598063 -3016.571 -3016.571 2873.1725 -1175.9074 978.21224 8817.2126 -3016.571 0 598100 -3016.5848 -3016.5848 655.44645 1561.3068 -532.28707 937.31965 -3016.5848 0 598200 -3016.5856 -3016.5856 -126.97624 -196.08688 -90.347787 -94.494044 -3016.5856 0 598300 -3016.5856 -3016.5856 -6.3774093 7.4362265 0.70714234 -27.275597 -3016.5856 0 598400 -3016.5856 -3016.5856 1.0837835 13.40406 5.2903929 -15.443102 -3016.5856 0 598500 -3016.5856 -3016.5856 1.4608886 5.3780923 -1.2934499 0.29802351 -3016.5856 0 598511 -3016.5856 -3016.5856 0.14772152 0.56794416 -0.027393319 -0.097386271 -3016.5856 0 Loop time of 2.26481 on 1 procs for 448 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.57098356 -3016.58559256 -3016.58559256 Force two-norm initial, final = 8.83509 0.000654457 Force max component initial, final = 8.38502 0.000540193 Final line search alpha, max atom move = 1 0.000540193 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.405 | 1.405 | 1.405 | 0.0 | 62.04 Neigh | 0.5965 | 0.5965 | 0.5965 | 0.0 | 26.34 Comm | 0.08041 | 0.08041 | 0.08041 | 0.0 | 3.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.010306 | 0.010306 | 0.010306 | 0.0 | 0.46 Other | | 0.1725 | | | 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: 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 = 231 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598511 -3016.3409 -3016.3409 1424.3295 -367.435 395.61343 4244.8101 -3016.3409 0 598600 -3016.3445 -3016.3445 65.512679 -197.41556 294.73871 99.214886 -3016.3445 0 598700 -3016.3446 -3016.3446 -2.2539524 -14.576749 18.794827 -10.979935 -3016.3446 0 598800 -3016.3446 -3016.3446 6.5490762 5.0072268 8.8512527 5.788749 -3016.3446 0 598900 -3016.3446 -3016.3446 -0.2801048 -0.36228654 -0.15359962 -0.32442823 -3016.3446 0 599000 -3016.3446 -3016.3446 -0.083461029 -0.25440242 -0.00094256792 0.0049619005 -3016.3446 0 599064 -3016.3446 -3016.3446 -0.30501453 -0.5800373 -0.18901607 -0.14599021 -3016.3446 0 Loop time of 2.63096 on 1 procs for 553 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.34093308 -3016.34457637 -3016.34457637 Force two-norm initial, final = 4.23629 0.000621058 Force max component initial, final = 4.03732 0.000551728 Final line search alpha, max atom move = 1 0.000551728 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9034 | 1.9034 | 1.9034 | 0.0 | 72.35 Neigh | 0.49392 | 0.49392 | 0.49392 | 0.0 | 18.77 Comm | 0.073452 | 0.073452 | 0.073452 | 0.0 | 2.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.02 Other | | 0.1594 | | | 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: 59736 ave 59736 max 59736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59736 Ave neighs/atom = 514.966 Neighbor list builds = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599064 -3016.3442 -3016.3442 -120.23581 -98.114906 -143.65562 -118.93689 -3016.3442 0 599100 -3016.3442 -3016.3442 2.091962 -5.0437075 -0.077211527 11.396805 -3016.3442 0 599200 -3016.3442 -3016.3442 -0.17434317 -0.31888035 -0.024140502 -0.18000865 -3016.3442 0 599300 -3016.3442 -3016.3442 0.028273116 0.047764997 0.021459258 0.015595094 -3016.3442 0 599400 -3016.3442 -3016.3442 0.001972594 -0.0025348277 0.0031808448 0.0052717648 -3016.3442 0 599499 -3016.3442 -3016.3442 -6.7586843e-09 1.9885e-08 2.118897e-07 -2.5205075e-07 -3016.3442 0 Loop time of 1.6289 on 1 procs for 435 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.34424348 -3016.34424449 -3016.34424449 Force two-norm initial, final = 0.200646 1.12062e-09 Force max component initial, final = 0.136644 2.94592e-10 Final line search alpha, max atom move = 1 2.94592e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4336 | 1.4336 | 1.4336 | 0.0 | 88.01 Neigh | 0.019236 | 0.019236 | 0.019236 | 0.0 | 1.18 Comm | 0.023756 | 0.023756 | 0.023756 | 0.0 | 1.46 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.03 Other | | 0.1518 | | | 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: 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 = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599499 -3016.5822 -3016.5822 -1347.6773 596.24258 -510.66946 -4128.6052 -3016.5822 0 599500 -3016.5824 -3016.5824 647.17591 1101.05 714.3765 126.10119 -3016.5824 0 599600 -3016.5856 -3016.5856 18.897288 22.480365 23.223156 10.988343 -3016.5856 0 599700 -3016.5857 -3016.5857 -0.40996803 0.61354009 -1.6456233 -0.19782083 -3016.5857 0 599800 -3016.5857 -3016.5857 -0.41813246 -1.6931515 1.0476261 -0.60887193 -3016.5857 0 599900 -3016.5857 -3016.5857 -0.95934406 1.329312 0.41438962 -4.6217338 -3016.5857 0 600000 -3016.5857 -3016.5857 -0.37559332 0.43083815 -1.7942019 0.23658381 -3016.5857 0 600100 -3016.5857 -3016.5857 -0.13520283 -0.073178401 -0.1638853 -0.1685448 -3016.5857 0 600200 -3016.5857 -3016.5857 -0.074749276 0.10317568 -0.22470776 -0.10271575 -3016.5857 0 600300 -3016.5857 -3016.5857 -0.05182554 -0.08349286 -0.045052936 -0.026930823 -3016.5857 0 600400 -3016.5857 -3016.5857 -0.00086387828 -0.00075443727 -0.00085522502 -0.00098197254 -3016.5857 0 600464 -3016.5857 -3016.5857 -7.6245821e-05 -0.00020158131 -0.00039250511 0.00036534896 -3016.5857 0 Loop time of 3.82081 on 1 procs for 965 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.58220659 -3016.58565732 -3016.58565732 Force two-norm initial, final = 4.152 6.47331e-07 Force max component initial, final = 3.92707 3.73322e-07 Final line search alpha, max atom move = 1 3.73322e-07 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8419 | 2.8419 | 2.8419 | 0.0 | 74.38 Neigh | 0.37177 | 0.37177 | 0.37177 | 0.0 | 9.73 Comm | 0.18116 | 0.18116 | 0.18116 | 0.0 | 4.74 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.03 Other | | 0.4245 | | | 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: 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 = 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 : 600464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600464 -3017.0549 -3017.0549 -2690.1213 1060.2147 -879.09789 -8251.4808 -3017.0549 0 600500 -3017.0672 -3017.0672 429.24835 -304.23986 1007.7573 584.22764 -3017.0672 0 600600 -3017.0686 -3017.0686 -51.243293 -166.12301 22.603055 -10.20992 -3017.0686 0 600700 -3017.0687 -3017.0687 -17.768953 -18.401975 -14.185979 -20.718906 -3017.0687 0 600800 -3017.0687 -3017.0687 0.54819057 -0.45067736 2.7877638 -0.6925147 -3017.0687 0 600900 -3017.0687 -3017.0687 -1.0185316 -1.1569202 -0.66825358 -1.2304211 -3017.0687 0 601000 -3017.0687 -3017.0687 -0.15725024 -0.39640418 0.0017325935 -0.07707914 -3017.0687 0 601100 -3017.0687 -3017.0687 -0.0011282395 -0.0014000527 -0.00077197803 -0.0012126878 -3017.0687 0 601200 -3017.0687 -3017.0687 3.7297604e-07 -1.2472617e-05 1.1152322e-05 2.4392228e-06 -3017.0687 0 601300 -3017.0687 -3017.0687 -3.5398306e-08 -3.0431409e-07 -1.5691725e-08 2.138109e-07 -3017.0687 0 601325 -3017.0687 -3017.0687 -2.8687661e-07 -4.7430756e-07 -4.4951395e-08 -3.4137089e-07 -3017.0687 0 Loop time of 3.85653 on 1 procs for 861 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.05486626 -3017.06867054 -3017.06867054 Force two-norm initial, final = 8.26158 5.62253e-10 Force max component initial, final = 7.84814 4.51051e-10 Final line search alpha, max atom move = 1 4.51051e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9296 | 2.9296 | 2.9296 | 0.0 | 75.96 Neigh | 0.53685 | 0.53685 | 0.53685 | 0.0 | 13.92 Comm | 0.088644 | 0.088644 | 0.088644 | 0.0 | 2.30 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.03 Other | | 0.3001 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601325 -3017.7631 -3017.7631 -3858.4292 1462.7803 -1260.054 -11778.014 -3017.7631 0 601400 -3017.7925 -3017.7925 467.99206 1025.5981 -226.74285 605.12094 -3017.7925 0 601500 -3017.7931 -3017.7931 -23.668036 -18.734243 -11.976032 -40.293833 -3017.7931 0 601600 -3017.7931 -3017.7931 -4.3795368 -17.188425 -11.931083 15.980898 -3017.7931 0 601700 -3017.7931 -3017.7931 3.6574079 12.100277 -1.2536129 0.12555946 -3017.7931 0 601800 -3017.7931 -3017.7931 -1.2076635 -1.1561023 -1.1219451 -1.3449433 -3017.7931 0 601900 -3017.7931 -3017.7931 -0.0066352432 -0.053934029 -0.012868746 0.046897045 -3017.7931 0 602000 -3017.7931 -3017.7931 0.00010870437 0.0032679452 0.013968658 -0.01691049 -3017.7931 0 602029 -3017.7931 -3017.7931 -0.0018474317 -0.0090765195 0.0015690013 0.001965223 -3017.7931 0 Loop time of 2.9956 on 1 procs for 704 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 = -3017.76308596 -3017.79314305 -3017.79314305 Force two-norm initial, final = 11.8155 8.99577e-06 Force max component initial, final = 11.2007 8.62962e-06 Final line search alpha, max atom move = 1 8.62962e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0963 | 2.0963 | 2.0963 | 0.0 | 69.98 Neigh | 0.4657 | 0.4657 | 0.4657 | 0.0 | 15.55 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 4.02 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.03 Other | | 0.3123 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 202 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602029 -3018.7043 -3018.7043 -5114.8563 1727.6377 -1713.2864 -15358.92 -3018.7043 0 602100 -3018.7552 -3018.7552 273.62833 298.2417 -438.07092 960.71422 -3018.7552 0 602200 -3018.7564 -3018.7564 -64.170079 -123.54468 -38.745608 -30.219946 -3018.7564 0 602300 -3018.7564 -3018.7564 4.9260759 6.5183203 8.2936069 -0.033699637 -3018.7564 0 602400 -3018.7564 -3018.7564 1.0599175 -0.97739756 1.076978 3.080172 -3018.7564 0 602500 -3018.7564 -3018.7564 -0.11762906 -0.90556483 0.20799194 0.34468572 -3018.7564 0 602600 -3018.7564 -3018.7564 -0.13676084 -0.13366613 -0.19898013 -0.077636269 -3018.7564 0 602700 -3018.7564 -3018.7564 0.15570143 -0.10724269 0.00060767075 0.57373932 -3018.7564 0 602800 -3018.7564 -3018.7564 -4.3433412e-08 -2.8783806e-06 2.8854962e-06 -1.3741574e-07 -3018.7564 0 602848 -3018.7564 -3018.7564 3.9221932e-07 -2.0177053e-07 3.1382167e-07 1.0646068e-06 -3018.7564 0 Loop time of 3.53709 on 1 procs for 819 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.70433146 -3018.75644969 -3018.75644969 Force two-norm initial, final = 15.3973 1.08336e-09 Force max component initial, final = 14.6031 1.01223e-09 Final line search alpha, max atom move = 1 1.01223e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5345 | 2.5345 | 2.5345 | 0.0 | 71.65 Neigh | 0.56827 | 0.56827 | 0.56827 | 0.0 | 16.07 Comm | 0.13587 | 0.13587 | 0.13587 | 0.0 | 3.84 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.03 Other | | 0.2972 | | | 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: 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 = 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 : 602848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602848 -3019.8716 -3019.8716 -6011.7364 2307.2628 -1954.5629 -18387.909 -3019.8716 0 602900 -3019.9454 -3019.9454 -1115.9948 -2435.0874 -1056.1455 143.24842 -3019.9454 0 603000 -3019.9485 -3019.9485 1428.1253 990.67588 2179.2355 1114.4646 -3019.9485 0 603100 -3019.9487 -3019.9487 11.880366 -51.123333 50.948229 35.816203 -3019.9487 0 603200 -3019.9488 -3019.9488 -1.2811993 -3.4000461 1.0626579 -1.5062095 -3019.9488 0 603300 -3019.9488 -3019.9488 -0.50305017 0.65451521 -0.48290631 -1.6807594 -3019.9488 0 603400 -3019.9488 -3019.9488 0.86346131 0.85286021 0.39417981 1.3433439 -3019.9488 0 603500 -3019.9488 -3019.9488 -0.37108856 0.77484909 -0.14439956 -1.7437152 -3019.9488 0 603600 -3019.9488 -3019.9488 0.072008104 -0.51556055 -0.65726841 1.3888533 -3019.9488 0 603700 -3019.9488 -3019.9488 0.028101085 0.026313586 0.025140818 0.03284885 -3019.9488 0 603800 -3019.9488 -3019.9488 -0.0018753947 0.0091143796 0.0019440928 -0.016684657 -3019.9488 0 603900 -3019.9488 -3019.9488 0.00045843443 0.00028438604 0.00044130753 0.00064960973 -3019.9488 0 604000 -3019.9488 -3019.9488 -8.4318039e-09 -2.5350453e-06 2.1414667e-07 2.2956032e-06 -3019.9488 0 604020 -3019.9488 -3019.9488 -1.1395368e-06 6.0319405e-07 -2.2727613e-06 -1.749043e-06 -3019.9488 0 Loop time of 5.48856 on 1 procs for 1172 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.87163104 -3019.94875115 -3019.94875115 Force two-norm initial, final = 18.4656 2.85256e-09 Force max component initial, final = 17.4783 2.15972e-09 Final line search alpha, max atom move = 1 2.15972e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2094 | 4.2094 | 4.2094 | 0.0 | 76.69 Neigh | 0.62332 | 0.62332 | 0.62332 | 0.0 | 11.36 Comm | 0.23535 | 0.23535 | 0.23535 | 0.0 | 4.29 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.02 Other | | 0.4189 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 604020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604020 -3021.239 -3021.239 -6955.7994 2548.3515 -2361.612 -21054.138 -3021.239 0 604100 -3021.3404 -3021.3404 603.64875 639.62858 494.08347 677.23421 -3021.3404 0 604200 -3021.3417 -3021.3417 -32.30637 10.319752 -26.097349 -81.141511 -3021.3417 0 604300 -3021.3418 -3021.3418 3.0941563 -26.382285 69.506915 -33.842161 -3021.3418 0 604400 -3021.3418 -3021.3418 8.8963386 7.7964174 8.5425782 10.35002 -3021.3418 0 604500 -3021.3418 -3021.3418 0.097408563 0.29631147 0.11496044 -0.11904622 -3021.3418 0 604600 -3021.3418 -3021.3418 0.022965469 0.024363533 -0.022465598 0.066998472 -3021.3418 0 604700 -3021.3418 -3021.3418 0.00092366807 0.0040759522 -0.0017189703 0.00041402224 -3021.3418 0 604800 -3021.3418 -3021.3418 4.2813763e-06 9.4318215e-06 -1.5253125e-06 4.9376198e-06 -3021.3418 0 604823 -3021.3418 -3021.3418 -4.0856401e-07 2.5324871e-08 -2.3582099e-07 -1.0151959e-06 -3021.3418 0 Loop time of 3.84332 on 1 procs for 803 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.23902339 -3021.34176288 -3021.34176288 Force two-norm initial, final = 21.1461 2.05677e-09 Force max component initial, final = 20.0063 9.64703e-10 Final line search alpha, max atom move = 1 9.64703e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6285 | 2.6285 | 2.6285 | 0.0 | 68.39 Neigh | 0.69146 | 0.69146 | 0.69146 | 0.0 | 17.99 Comm | 0.19428 | 0.19428 | 0.19428 | 0.0 | 5.05 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.02 Other | | 0.3279 | | | 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: 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 = 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 : 604823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604823 -3022.7545 -3022.7545 -7691.7329 2659.2472 -2773.0989 -22961.347 -3022.7545 0 604900 -3022.8731 -3022.8731 234.56656 92.569188 111.19447 499.93604 -3022.8731 0 605000 -3022.8772 -3022.8772 0.076260402 0.98488305 2.1291577 -2.8852596 -3022.8772 0 605100 -3022.8772 -3022.8772 9.9872052 12.871115 5.9594503 11.13105 -3022.8772 0 605200 -3022.8772 -3022.8772 -4.5668669 -40.37736 16.664807 10.011952 -3022.8772 0 605300 -3022.8772 -3022.8772 0.36426985 0.87112315 0.54039849 -0.31871209 -3022.8772 0 605400 -3022.8772 -3022.8772 -0.10212567 0.092663632 -0.060413782 -0.33862687 -3022.8772 0 605500 -3022.8772 -3022.8772 0.029300163 0.19217266 0.18346945 -0.28774162 -3022.8772 0 605538 -3022.8772 -3022.8772 0.12246483 0.18998672 0.047936868 0.12947089 -3022.8772 0 Loop time of 3.42546 on 1 procs for 715 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.75454959 -3022.87723031 -3022.87723031 Force two-norm initial, final = 23.0582 0.000245506 Force max component initial, final = 21.8106 0.000180374 Final line search alpha, max atom move = 1 0.000180374 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4835 | 2.4835 | 2.4835 | 0.0 | 72.50 Neigh | 0.57776 | 0.57776 | 0.57776 | 0.0 | 16.87 Comm | 0.076091 | 0.076091 | 0.076091 | 0.0 | 2.22 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.03 Other | | 0.2871 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 235 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605538 -3024.3196 -3024.3196 -7653.8136 2789.5821 -2981.0681 -22769.955 -3024.3196 0 605600 -3024.4393 -3024.4393 -475.85985 -576.26742 -623.32716 -227.98497 -3024.4393 0 605700 -3024.4441 -3024.4441 -14.12603 -60.725525 1.519987 16.827448 -3024.4441 0 605800 -3024.4441 -3024.4441 -18.191822 1.3793337 -17.673853 -38.280946 -3024.4441 0 605900 -3024.4441 -3024.4441 2.1571066 2.522676 1.8285137 2.1201301 -3024.4441 0 606000 -3024.4441 -3024.4441 3.3329904 5.8006943 0.038062809 4.160214 -3024.4441 0 606100 -3024.4441 -3024.4441 -0.077033949 0.42813563 -0.19533713 -0.46390035 -3024.4441 0 606200 -3024.4441 -3024.4441 0.037675249 0.011618187 0.036616325 0.064791234 -3024.4441 0 606300 -3024.4441 -3024.4441 8.2643716e-05 -0.00058484456 0.00069515417 0.00013762154 -3024.4441 0 606400 -3024.4441 -3024.4441 -1.5065445e-05 -8.8938958e-06 -1.9201055e-05 -1.7101385e-05 -3024.4441 0 606500 -3024.4441 -3024.4441 -9.4766084e-09 -6.8399373e-09 -2.8591467e-08 7.0015789e-09 -3024.4441 0 606523 -3024.4441 -3024.4441 -3.6094701e-08 -7.6623308e-08 3.3791601e-08 -6.5452396e-08 -3024.4441 0 Loop time of 4.43765 on 1 procs for 985 steps with 116 atoms 37.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.31963836 -3024.44412742 -3024.44412742 Force two-norm initial, final = 22.9396 1.06557e-10 Force max component initial, final = 21.6203 7.27167e-11 Final line search alpha, max atom move = 1 7.27167e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0668 | 3.0668 | 3.0668 | 0.0 | 69.11 Neigh | 0.66822 | 0.66822 | 0.66822 | 0.0 | 15.06 Comm | 0.26075 | 0.26075 | 0.26075 | 0.0 | 5.88 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.03 Other | | 0.4405 | | | 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: 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 = 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 : 606523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606523 -3025.758 -3025.758 -6943.0545 2689.4845 -3072.5884 -20446.06 -3025.758 0 606600 -3025.8585 -3025.8585 5.700808 265.80979 -452.61855 203.91119 -3025.8585 0 606700 -3025.8596 -3025.8596 -19.903824 41.722855 7.5981129 -109.03244 -3025.8596 0 606800 -3025.8596 -3025.8596 26.810041 44.259476 56.529279 -20.358633 -3025.8596 0 606900 -3025.8596 -3025.8596 3.1810785 12.766751 3.1938583 -6.4173733 -3025.8596 0 607000 -3025.8596 -3025.8596 -0.53696078 -2.6351215 1.6145499 -0.59031074 -3025.8596 0 607100 -3025.8596 -3025.8596 -0.029553573 -0.012482849 -0.016714945 -0.059462925 -3025.8596 0 607200 -3025.8596 -3025.8596 -0.00083499847 0.00040653072 -0.0012352302 -0.0016762959 -3025.8596 0 607300 -3025.8596 -3025.8596 6.6353421e-06 3.8086257e-06 2.196932e-06 1.3900469e-05 -3025.8596 0 607359 -3025.8596 -3025.8596 5.3294509e-07 1.5664429e-07 7.7742292e-07 6.6476805e-07 -3025.8596 0 Loop time of 4.3716 on 1 procs for 836 steps with 116 atoms 35.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.75804996 -3025.85962883 -3025.85962883 Force two-norm initial, final = 20.679 1.39787e-09 Force max component initial, final = 19.4063 7.37706e-10 Final line search alpha, max atom move = 1 7.37706e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8776 | 2.8776 | 2.8776 | 0.0 | 65.83 Neigh | 0.90927 | 0.90927 | 0.90927 | 0.0 | 20.80 Comm | 0.2457 | 0.2457 | 0.2457 | 0.0 | 5.62 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.02 Other | | 0.3378 | | | 7.73 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: 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 = 294 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607359 -3026.8245 -3026.8245 -5048.0585 2413.5627 -2754.9446 -14802.793 -3026.8245 0 607400 -3026.8743 -3026.8743 -973.81914 -448.18826 -636.19736 -1837.0718 -3026.8743 0 607500 -3026.8773 -3026.8773 -42.962294 -54.363913 -65.856517 -8.6664514 -3026.8773 0 607600 -3026.8774 -3026.8774 50.451066 178.15275 -23.166352 -3.6331985 -3026.8774 0 607700 -3026.8774 -3026.8774 6.9186609 -1.5048269 13.826648 8.4341618 -3026.8774 0 607800 -3026.8774 -3026.8774 0.22668026 0.58205902 -1.8080649 1.9060467 -3026.8774 0 607900 -3026.8774 -3026.8774 -0.22625568 -0.34473024 -0.48663255 0.15259573 -3026.8774 0 608000 -3026.8774 -3026.8774 -0.029421359 -0.11573506 -0.012811513 0.040282494 -3026.8774 0 608100 -3026.8774 -3026.8774 -0.028400293 -0.096215385 0.47306863 -0.46205412 -3026.8774 0 608200 -3026.8774 -3026.8774 -0.0026368729 -0.003559936 -0.0023273893 -0.0020232933 -3026.8774 0 608300 -3026.8774 -3026.8774 -6.4867443e-06 2.6221677e-05 -3.089313e-05 -1.478878e-05 -3026.8774 0 608400 -3026.8774 -3026.8774 4.2005178e-08 -1.3213699e-07 -7.4748293e-09 2.6562735e-07 -3026.8774 0 Loop time of 4.89091 on 1 procs for 1041 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.82454704 -3026.87741906 -3026.87741906 Force two-norm initial, final = 15.1208 5.11351e-10 Force max component initial, final = 14.0453 2.5205e-10 Final line search alpha, max atom move = 1 2.5205e-10 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8002 | 3.8002 | 3.8002 | 0.0 | 77.70 Neigh | 0.47791 | 0.47791 | 0.47791 | 0.0 | 9.77 Comm | 0.25383 | 0.25383 | 0.25383 | 0.0 | 5.19 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.03 Other | | 0.3575 | | | 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 224 Dangerous builds = 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 : 608400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608400 -3027.2366 -3027.2366 -1770.707 2101.2897 -1990.787 -5422.6237 -3027.2366 0 608500 -3027.2437 -3027.2437 -108.63183 -179.21474 1.5950662 -148.2758 -3027.2437 0 608600 -3027.2438 -3027.2438 -12.177172 -12.435688 -2.3208431 -21.774984 -3027.2438 0 608700 -3027.2438 -3027.2438 -0.89184709 -3.4778413 -1.0589403 1.8612404 -3027.2438 0 608800 -3027.2438 -3027.2438 -0.54614965 -0.87297392 -0.6275093 -0.13796573 -3027.2438 0 608900 -3027.2438 -3027.2438 -0.078791071 -0.032707013 -0.39406498 0.19039878 -3027.2438 0 609000 -3027.2438 -3027.2438 -0.00044129928 -0.00081402619 -0.0034180267 0.002908155 -3027.2438 0 609100 -3027.2438 -3027.2438 -5.0504428e-05 -0.00010601278 -0.00011109585 6.559534e-05 -3027.2438 0 609200 -3027.2438 -3027.2438 1.7023779e-08 -5.5525932e-08 2.5435849e-09 1.0405368e-07 -3027.2438 0 609257 -3027.2438 -3027.2438 -2.9541152e-08 2.9617651e-08 -1.2359452e-07 5.3534149e-09 -3027.2438 0 Loop time of 4.27427 on 1 procs for 857 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.23657951 -3027.24381199 -3027.24381199 Force two-norm initial, final = 6.06014 1.72167e-10 Force max component initial, final = 5.14395 1.17241e-10 Final line search alpha, max atom move = 1 1.17241e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0027 | 3.0027 | 3.0027 | 0.0 | 70.25 Neigh | 0.53096 | 0.53096 | 0.53096 | 0.0 | 12.42 Comm | 0.22681 | 0.22681 | 0.22681 | 0.0 | 5.31 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.03 Other | | 0.5125 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 155 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609257 -3026.8155 -3026.8155 2242.5158 1349.0724 -935.21597 6313.691 -3026.8155 0 609300 -3026.824 -3026.824 -176.07478 -200.08883 -66.977194 -261.15831 -3026.824 0 609400 -3026.8243 -3026.8243 2.9480126 28.77453 -20.676899 0.7464068 -3026.8243 0 609500 -3026.8243 -3026.8243 -7.3674031 -4.7927607 -3.2566274 -14.052821 -3026.8243 0 609600 -3026.8243 -3026.8243 -0.80345494 -1.2444557 1.3503502 -2.5162594 -3026.8243 0 609700 -3026.8243 -3026.8243 0.16262304 0.54947983 -0.54503105 0.48342033 -3026.8243 0 609768 -3026.8243 -3026.8243 0.33364777 -0.029838208 0.065580309 0.96520121 -3026.8243 0 Loop time of 2.56575 on 1 procs for 511 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.81549368 -3026.82433003 -3026.82433003 Force two-norm initial, final = 6.46923 0.000933351 Force max component initial, final = 5.98875 0.000915507 Final line search alpha, max atom move = 1 0.000915507 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7696 | 1.7696 | 1.7696 | 0.0 | 68.97 Neigh | 0.48464 | 0.48464 | 0.48464 | 0.0 | 18.89 Comm | 0.13897 | 0.13897 | 0.13897 | 0.0 | 5.42 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.02 Other | | 0.1718 | | | 6.69 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: 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 = 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 : 609768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609768 -3025.6225 -3025.6225 6284.2472 561.35914 210.41422 18080.968 -3025.6225 0 609800 -3025.6877 -3025.6877 -605.87083 -434.7998 -801.51308 -581.2996 -3025.6877 0 609900 -3025.691 -3025.691 18.141984 73.806839 0.47245711 -19.853343 -3025.691 0 610000 -3025.6911 -3025.6911 31.727042 71.022889 9.8576839 14.300553 -3025.6911 0 610100 -3025.6911 -3025.6911 -4.0017602 -1.1156362 -6.686606 -4.2030385 -3025.6911 0 610200 -3025.6911 -3025.6911 -11.960546 1.1701559 3.2709469 -40.322742 -3025.6911 0 610300 -3025.6911 -3025.6911 -0.99690568 -1.2417935 -0.26020667 -1.4887168 -3025.6911 0 610400 -3025.6911 -3025.6911 -0.19440418 0.22502208 -0.17433407 -0.63390053 -3025.6911 0 610500 -3025.6911 -3025.6911 0.00018926703 0.021819229 -0.0082092305 -0.013042198 -3025.6911 0 610514 -3025.6911 -3025.6911 -0.0038415908 -0.0084568948 0.0061711451 -0.0092390228 -3025.6911 0 Loop time of 3.45828 on 1 procs for 746 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.62254119 -3025.69110705 -3025.69110705 Force two-norm initial, final = 17.9872 1.87424e-05 Force max component initial, final = 17.152 8.76383e-06 Final line search alpha, max atom move = 1 8.76383e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2667 | 2.2667 | 2.2667 | 0.0 | 65.54 Neigh | 0.7233 | 0.7233 | 0.7233 | 0.0 | 20.92 Comm | 0.1722 | 0.1722 | 0.1722 | 0.0 | 4.98 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.03 Other | | 0.2949 | | | 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: 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 = 236 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610514 -3023.9341 -3023.9341 9147.5905 -624.70827 1096.5537 26970.926 -3023.9341 0 610600 -3024.0769 -3024.0769 -934.81098 -652.04292 -916.10945 -1236.2806 -3024.0769 0 610700 -3024.0785 -3024.0785 0.85229104 -41.176245 61.545562 -17.812444 -3024.0785 0 610800 -3024.0786 -3024.0786 -13.050952 3.3347141 2.7694588 -45.257027 -3024.0786 0 610900 -3024.0786 -3024.0786 2.728477 3.3027346 3.0896744 1.7930219 -3024.0786 0 611000 -3024.0786 -3024.0786 2.1756913 0.58450643 2.9508893 2.9916781 -3024.0786 0 611100 -3024.0786 -3024.0786 -0.45888965 -1.0022222 -0.5171137 0.1426669 -3024.0786 0 611200 -3024.0786 -3024.0786 0.03844885 0.090034432 0.03247864 -0.0071665207 -3024.0786 0 611236 -3024.0786 -3024.0786 -2.5347936e-05 0.00044557792 0.00082983145 -0.0013514532 -3024.0786 0 Loop time of 2.71205 on 1 procs for 722 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 = -3023.93413234 -3024.07856278 -3024.07856278 Force two-norm initial, final = 26.8258 6.03283e-06 Force max component initial, final = 25.5919 1.62024e-06 Final line search alpha, max atom move = 1 1.62024e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 64.80 Neigh | 0.57999 | 0.57999 | 0.57999 | 0.0 | 21.39 Comm | 0.086132 | 0.086132 | 0.086132 | 0.0 | 3.18 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.03 Other | | 0.2876 | | | 10.60 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: 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 = 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 : 611236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611236 -3022.0601 -3022.0601 10675.439 -1194.8014 1602.4 31618.717 -3022.0601 0 611300 -3022.244 -3022.244 -42.655659 -110.33747 -85.306154 67.676645 -3022.244 0 611400 -3022.2518 -3022.2518 -120.47534 -16.317914 -154.35634 -190.75176 -3022.2518 0 611500 -3022.2519 -3022.2519 -46.649287 48.829981 -45.703516 -143.07433 -3022.2519 0 611600 -3022.2519 -3022.2519 14.106622 10.508171 48.150841 -16.339147 -3022.2519 0 611700 -3022.2519 -3022.2519 0.16150245 0.042857669 0.14702681 0.29462288 -3022.2519 0 611800 -3022.2519 -3022.2519 -0.023971954 0.056775477 -0.064173538 -0.0645178 -3022.2519 0 611858 -3022.2519 -3022.2519 0.00067768791 -0.0083502009 -0.0017597141 0.012142979 -3022.2519 0 Loop time of 2.86401 on 1 procs for 622 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.06010716 -3022.25192021 -3022.25192021 Force two-norm initial, final = 31.4591 1.57462e-05 Force max component initial, final = 30.0134 1.15257e-05 Final line search alpha, max atom move = 1 1.15257e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8786 | 1.8786 | 1.8786 | 0.0 | 65.59 Neigh | 0.66571 | 0.66571 | 0.66571 | 0.0 | 23.24 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 4.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.02 Other | | 0.2014 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 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 : 611858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611858 -3020.2193 -3020.2193 10759.972 -1924.0173 1766.7172 32437.217 -3020.2193 0 611900 -3020.4049 -3020.4049 -533.46542 -811.42724 -497.17492 -291.79411 -3020.4049 0 612000 -3020.4174 -3020.4174 11.58719 22.901211 38.108478 -26.248118 -3020.4174 0 612100 -3020.4176 -3020.4176 10.567166 -17.369349 37.721642 11.349205 -3020.4176 0 612200 -3020.4177 -3020.4177 -17.366519 25.79679 -3.9248229 -73.971524 -3020.4177 0 612300 -3020.4177 -3020.4177 -2.3369674 -2.9409306 0.66289715 -4.7328687 -3020.4177 0 612400 -3020.4177 -3020.4177 0.26933661 0.67022813 -0.58184195 0.71962366 -3020.4177 0 612500 -3020.4177 -3020.4177 0.14138368 -0.23374186 0.59934408 0.058548811 -3020.4177 0 612600 -3020.4177 -3020.4177 0.080586873 0.091226874 0.029810029 0.12072372 -3020.4177 0 612700 -3020.4177 -3020.4177 -0.017478724 -0.022405796 -0.026889316 -0.0031410605 -3020.4177 0 612705 -3020.4177 -3020.4177 0.00825825 0.00064588 0.0075668163 0.016562054 -3020.4177 0 Loop time of 3.99058 on 1 procs for 847 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.2192803 -3020.41766735 -3020.41766735 Force two-norm initial, final = 32.299 3.64102e-05 Force max component initial, final = 30.8043 1.57275e-05 Final line search alpha, max atom move = 1 1.57275e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7103 | 2.7103 | 2.7103 | 0.0 | 67.92 Neigh | 0.72788 | 0.72788 | 0.72788 | 0.0 | 18.24 Comm | 0.17492 | 0.17492 | 0.17492 | 0.0 | 4.38 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.03 Other | | 0.3762 | | | 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: 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 = 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 : 612705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612705 -3019.6158 -3019.6158 4313.9946 970.45122 -1111.5957 13083.128 -3019.6158 0 612800 -3019.6498 -3019.6498 -54.983188 434.72758 -139.45549 -460.22166 -3019.6498 0 612900 -3019.65 -3019.65 -3.1856055 17.281643 2.0488807 -28.887341 -3019.65 0 613000 -3019.65 -3019.65 -8.8922145 20.001357 -12.919772 -33.758228 -3019.65 0 613100 -3019.65 -3019.65 -0.081643173 0.10736154 -0.56152227 0.20923121 -3019.65 0 613200 -3019.65 -3019.65 -0.60877078 -1.8582363 0.25667909 -0.22475511 -3019.65 0 613300 -3019.65 -3019.65 0.66175765 0.79010973 0.44120192 0.7539613 -3019.65 0 613400 -3019.65 -3019.65 -0.36782529 -0.74985631 0.11293559 -0.46655514 -3019.65 0 613500 -3019.65 -3019.65 -0.00011723734 0.00043168633 -0.00026625215 -0.00051714621 -3019.65 0 613600 -3019.65 -3019.65 -1.2308408e-05 2.5856712e-05 1.7321649e-05 -8.0103584e-05 -3019.65 0 613700 -3019.65 -3019.65 1.4379265e-08 1.5715935e-08 9.8326598e-08 -7.0904739e-08 -3019.65 0 613729 -3019.65 -3019.65 -9.3151935e-08 -7.0253824e-08 -1.2158455e-07 -8.7617425e-08 -3019.65 0 Loop time of 4.53084 on 1 procs for 1024 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 = -3019.61582996 -3019.65002746 -3019.65002746 Force two-norm initial, final = 13.0562 1.89397e-10 Force max component initial, final = 12.4304 1.15545e-10 Final line search alpha, max atom move = 1 1.15545e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2398 | 3.2398 | 3.2398 | 0.0 | 71.51 Neigh | 0.62811 | 0.62811 | 0.62811 | 0.0 | 13.86 Comm | 0.18239 | 0.18239 | 0.18239 | 0.0 | 4.03 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.03 Other | | 0.4788 | | | 10.57 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: 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 = 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 : 613729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613729 -3017.7381 -3017.7381 10342.839 -2085.3822 1357.1178 31756.781 -3017.7381 0 613800 -3017.9193 -3017.9193 247.80487 943.81544 -1238.6633 1038.2625 -3017.9193 0 613900 -3017.9224 -3017.9224 17.526592 -19.257286 36.550931 35.28613 -3017.9224 0 614000 -3017.9226 -3017.9226 -2.7253716 -0.10479159 -13.231138 5.1598144 -3017.9226 0 614100 -3017.9227 -3017.9227 -24.889887 -46.291307 3.5767304 -31.955085 -3017.9227 0 614200 -3017.9227 -3017.9227 -1.6458164 -3.1125493 -2.3188153 0.49391556 -3017.9227 0 614300 -3017.9227 -3017.9227 -0.1211048 0.049526247 -0.26810966 -0.14473099 -3017.9227 0 614400 -3017.9227 -3017.9227 -0.041929832 -0.064061231 0.043164029 -0.1048923 -3017.9227 0 614500 -3017.9227 -3017.9227 -0.048933052 -0.11009176 -0.039278452 0.0025710538 -3017.9227 0 614600 -3017.9227 -3017.9227 0.00014524479 -1.7532169e-05 0.00064492215 -0.00019165562 -3017.9227 0 614700 -3017.9227 -3017.9227 -8.122043e-06 9.7188668e-05 -0.00014453931 2.2984515e-05 -3017.9227 0 614789 -3017.9227 -3017.9227 1.4287335e-06 7.4199935e-07 1.7028595e-06 1.8413416e-06 -3017.9227 0 Loop time of 4.73699 on 1 procs for 1060 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 = -3017.73810594 -3017.92266234 -3017.92266234 Force two-norm initial, final = 31.5709 2.61899e-09 Force max component initial, final = 30.1785 1.74978e-09 Final line search alpha, max atom move = 1 1.74978e-09 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4097 | 3.4097 | 3.4097 | 0.0 | 71.98 Neigh | 0.73776 | 0.73776 | 0.73776 | 0.0 | 15.57 Comm | 0.21696 | 0.21696 | 0.21696 | 0.0 | 4.58 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.03 Other | | 0.3709 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 263 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 : 614789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614789 -3016.2683 -3016.2683 8995.8166 -2174.0699 1214.0984 27947.421 -3016.2683 0 614800 -3016.3851 -3016.3851 -1462.8852 -660.85418 -1831.751 -1896.0505 -3016.3851 0 614900 -3016.412 -3016.412 32.146902 301.24394 479.64952 -684.45276 -3016.412 0 615000 -3016.4132 -3016.4132 6.9987882 0.90494153 11.461735 8.6296881 -3016.4132 0 615100 -3016.4133 -3016.4133 9.0899334 14.692774 19.030962 -6.4539357 -3016.4133 0 615200 -3016.4133 -3016.4133 0.42949605 0.52697716 0.72963448 0.0318765 -3016.4133 0 615300 -3016.4133 -3016.4133 -0.41313327 -0.34006078 0.35893363 -1.2582727 -3016.4133 0 615400 -3016.4133 -3016.4133 -0.82694006 -0.99765316 -0.41069793 -1.0724691 -3016.4133 0 615500 -3016.4133 -3016.4133 0.23008696 -0.17545441 0.49459804 0.37111725 -3016.4133 0 615600 -3016.4133 -3016.4133 0.18221475 0.69289909 0.20395701 -0.35021185 -3016.4133 0 615700 -3016.4133 -3016.4133 0.011960391 -0.031088096 0.0901467 -0.023177429 -3016.4133 0 615800 -3016.4133 -3016.4133 0.046192489 0.0031968219 0.046563984 0.088816663 -3016.4133 0 615900 -3016.4133 -3016.4133 0.0037003456 0.0085667366 -0.00091101527 0.0034453154 -3016.4133 0 616000 -3016.4133 -3016.4133 1.7435923e-07 -5.7487766e-07 2.1179615e-06 -1.0200061e-06 -3016.4133 0 616100 -3016.4133 -3016.4133 -1.8882647e-07 -4.0304093e-08 -1.7925777e-07 -3.4691754e-07 -3016.4133 0 616102 -3016.4133 -3016.4133 -5.161003e-08 -1.2636125e-07 -6.0808093e-08 3.2339257e-08 -3016.4133 0 Loop time of 6.00523 on 1 procs for 1313 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.26829341 -3016.41325699 -3016.41325699 Force two-norm initial, final = 27.8081 2.32589e-10 Force max component initial, final = 26.5712 1.20199e-10 Final line search alpha, max atom move = 1 1.20199e-10 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4747 | 4.4747 | 4.4747 | 0.0 | 74.51 Neigh | 0.59396 | 0.59396 | 0.59396 | 0.0 | 9.89 Comm | 0.27487 | 0.27487 | 0.27487 | 0.0 | 4.58 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.03 Other | | 0.6596 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 616102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616102 -3015.0364 -3015.0364 7571.599 -2103.9679 1134.019 23684.746 -3015.0364 0 616200 -3015.1409 -3015.1409 66.155911 360.02561 190.7975 -352.35537 -3015.1409 0 616300 -3015.1412 -3015.1412 -29.36307 -12.504736 -70.745975 -4.8384976 -3015.1412 0 616400 -3015.1412 -3015.1412 -4.9663955 34.807346 -16.711511 -32.995022 -3015.1412 0 616500 -3015.1412 -3015.1412 -1.431045 6.7397628 3.6406552 -14.673553 -3015.1412 0 616600 -3015.1412 -3015.1412 0.036050866 -3.2280236 1.349932 1.9862442 -3015.1412 0 616700 -3015.1412 -3015.1412 -0.1963738 -0.3765128 0.02905626 -0.24166486 -3015.1412 0 616777 -3015.1412 -3015.1412 0.098425682 0.090611231 0.07998393 0.12468188 -3015.1412 0 Loop time of 3.09718 on 1 procs for 675 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.03636529 -3015.14120442 -3015.14120442 Force two-norm initial, final = 23.5867 0.000375141 Force max component initial, final = 22.5281 0.000118592 Final line search alpha, max atom move = 1 0.000118592 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0285 | 2.0285 | 2.0285 | 0.0 | 65.49 Neigh | 0.60364 | 0.60364 | 0.60364 | 0.0 | 19.49 Comm | 0.11989 | 0.11989 | 0.11989 | 0.0 | 3.87 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.03 Other | | 0.3441 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 616777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616777 -3014.0399 -3014.0399 6162.8655 -1773.0224 887.28307 19374.336 -3014.0399 0 616800 -3014.1028 -3014.1028 -192.92203 -391.1055 -1583.4382 1395.7776 -3014.1028 0 616900 -3014.1103 -3014.1103 60.867246 100.24707 5.2022036 77.152467 -3014.1103 0 617000 -3014.1104 -3014.1104 29.124914 37.304126 16.635333 33.435282 -3014.1104 0 617100 -3014.1104 -3014.1104 1.3854232 0.75263769 12.718722 -9.3150897 -3014.1104 0 617200 -3014.1104 -3014.1104 -3.8357511 0.47548109 -9.4854602 -2.4972743 -3014.1104 0 617300 -3014.1104 -3014.1104 0.6560457 0.61366107 0.17774822 1.1767278 -3014.1104 0 617400 -3014.1104 -3014.1104 0.091721428 0.29997076 0.043271882 -0.068078363 -3014.1104 0 617500 -3014.1104 -3014.1104 0.034956156 -0.018477163 0.044556278 0.078789353 -3014.1104 0 617600 -3014.1104 -3014.1104 -3.6976465e-05 0.00044050711 -0.0015150033 0.00096356683 -3014.1104 0 617700 -3014.1104 -3014.1104 -0.00061521956 -0.00047581905 -0.00050539384 -0.00086444578 -3014.1104 0 617800 -3014.1104 -3014.1104 3.5563008e-05 3.1634052e-05 3.7994498e-05 3.7060474e-05 -3014.1104 0 617900 -3014.1104 -3014.1104 2.1210263e-07 1.3933357e-07 4.1517888e-07 8.1795457e-08 -3014.1104 0 617978 -3014.1104 -3014.1104 -2.9305474e-08 -6.3258973e-08 -5.119279e-08 2.653534e-08 -3014.1104 0 Loop time of 5.08252 on 1 procs for 1201 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 = -3014.03991735 -3014.11041476 -3014.11041476 Force two-norm initial, final = 19.2835 9.02846e-11 Force max component initial, final = 18.4351 6.02132e-11 Final line search alpha, max atom move = 1 6.02132e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8632 | 3.8632 | 3.8632 | 0.0 | 76.01 Neigh | 0.51518 | 0.51518 | 0.51518 | 0.0 | 10.14 Comm | 0.20087 | 0.20087 | 0.20087 | 0.0 | 3.95 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Modify | 0.018681 | 0.018681 | 0.018681 | 0.0 | 0.37 Other | | 0.4842 | | | 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: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 198 Dangerous builds = 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 : 617978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617978 -3013.2749 -3013.2749 4743.2352 -1377.4361 690.39002 14916.752 -3013.2749 0 618000 -3013.3126 -3013.3126 360.40519 957.08447 -267.1841 391.3152 -3013.3126 0 618100 -3013.317 -3013.317 -2.5081072 47.91412 -72.556471 17.11803 -3013.317 0 618200 -3013.3171 -3013.3171 -40.4812 -107.66882 30.735714 -44.510496 -3013.3171 0 618300 -3013.3171 -3013.3171 -0.31193019 1.287149 -1.1740991 -1.0488405 -3013.3171 0 618400 -3013.3171 -3013.3171 -0.061944962 0.41385064 -0.58124 -0.018445524 -3013.3171 0 618500 -3013.3171 -3013.3171 0.045582746 0.014600246 0.064186471 0.057961522 -3013.3171 0 618600 -3013.3171 -3013.3171 -0.011579679 0.0065300343 0.014921891 -0.056190961 -3013.3171 0 Loop time of 3.157 on 1 procs for 622 steps with 116 atoms 38.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.27490322 -3013.31713951 -3013.31713951 Force two-norm initial, final = 14.844 5.65437e-05 Force max component initial, final = 14.198 5.34837e-05 Final line search alpha, max atom move = 1 5.34837e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2764 | 2.2764 | 2.2764 | 0.0 | 72.11 Neigh | 0.57347 | 0.57347 | 0.57347 | 0.0 | 18.16 Comm | 0.081321 | 0.081321 | 0.081321 | 0.0 | 2.58 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.2249 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 618600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618600 -3012.7352 -3012.7352 3209.4463 -1272.6713 432.19684 10468.813 -3012.7352 0 618700 -3012.7562 -3012.7562 -474.71317 -1039.9046 -89.377331 -294.85756 -3012.7562 0 618800 -3012.7563 -3012.7563 -27.385588 -18.625884 -18.057284 -45.473594 -3012.7563 0 618900 -3012.7563 -3012.7563 0.63957903 1.8533031 -1.187783 1.2532169 -3012.7563 0 619000 -3012.7563 -3012.7563 2.2214527 0.36141932 -3.127495 9.4304336 -3012.7563 0 619100 -3012.7563 -3012.7563 -0.099524715 0.00010319827 -0.19381775 -0.10485959 -3012.7563 0 619200 -3012.7563 -3012.7563 -0.0010827998 -0.0020878648 0.00030591071 -0.0014664454 -3012.7563 0 619300 -3012.7563 -3012.7563 -5.761077e-06 -7.1008255e-06 -6.8634213e-06 -3.3189841e-06 -3012.7563 0 619390 -3012.7563 -3012.7563 -3.7383111e-07 -2.5336712e-07 -7.5353733e-07 -1.1458887e-07 -3012.7563 0 Loop time of 3.38505 on 1 procs for 790 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 = -3012.73515547 -3012.75632501 -3012.75632501 Force two-norm initial, final = 10.4453 8.00609e-10 Force max component initial, final = 9.96687 7.17519e-10 Final line search alpha, max atom move = 1 7.17519e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4681 | 2.4681 | 2.4681 | 0.0 | 72.91 Neigh | 0.53443 | 0.53443 | 0.53443 | 0.0 | 15.79 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 3.56 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.03 Other | | 0.2608 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 619390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619390 -3012.4144 -3012.4144 2086.1587 -458.84092 338.87846 6378.4385 -3012.4144 0 619400 -3012.4205 -3012.4205 700.16827 1776.3185 474.32961 -150.14336 -3012.4205 0 619500 -3012.4221 -3012.4221 -2.884737 -75.517341 -137.54349 204.40662 -3012.4221 0 619600 -3012.4221 -3012.4221 -5.7530805 -9.0685522 -3.7370662 -4.4536232 -3012.4221 0 619700 -3012.4221 -3012.4221 4.1086431 10.518995 1.0906264 0.71630837 -3012.4221 0 619800 -3012.4221 -3012.4221 -0.97737404 1.3893683 -2.3079573 -2.0135331 -3012.4221 0 619819 -3012.4221 -3012.4221 0.068953836 -0.23888854 -0.26290082 0.70865087 -3012.4221 0 Loop time of 2.211 on 1 procs for 429 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.41436885 -3012.42210652 -3012.42210652 Force two-norm initial, final = 6.32808 0.000815827 Force max component initial, final = 6.07366 0.000674792 Final line search alpha, max atom move = 1 0.000674792 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3952 | 1.3952 | 1.3952 | 0.0 | 63.10 Neigh | 0.57014 | 0.57014 | 0.57014 | 0.0 | 25.79 Comm | 0.069083 | 0.069083 | 0.069083 | 0.0 | 3.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.03 Other | | 0.1758 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619819 -3012.3107 -3012.3107 592.65541 -239.03921 72.850655 1944.1548 -3012.3107 0 619900 -3012.3115 -3012.3115 2.3092789 -169.02639 31.59878 144.35545 -3012.3115 0 620000 -3012.3115 -3012.3115 7.6717612 -5.9892065 10.863392 18.141098 -3012.3115 0 620100 -3012.3115 -3012.3115 0.71242054 4.6588133 -1.8578352 -0.66371647 -3012.3115 0 620200 -3012.3115 -3012.3115 -0.019563263 0.38936855 -0.32955568 -0.11850266 -3012.3115 0 620300 -3012.3115 -3012.3115 -0.00090567324 -0.00027123729 -0.0030072433 0.00056146084 -3012.3115 0 620400 -3012.3115 -3012.3115 -0.0024303889 -0.00094339996 -0.0035367056 -0.0028110611 -3012.3115 0 620500 -3012.3115 -3012.3115 -1.6448875e-05 -4.0479213e-05 -1.3672225e-05 4.8048142e-06 -3012.3115 0 620552 -3012.3115 -3012.3115 -3.2601172e-05 -3.8872617e-05 -3.2657985e-05 -2.6272913e-05 -3012.3115 0 Loop time of 2.6425 on 1 procs for 733 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 = -3012.31072878 -3012.31154009 -3012.31154009 Force two-norm initial, final = 1.94683 5.4514e-08 Force max component initial, final = 1.85146 3.70206e-08 Final line search alpha, max atom move = 1 3.70206e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9435 | 1.9435 | 1.9435 | 0.0 | 73.55 Neigh | 0.28267 | 0.28267 | 0.28267 | 0.0 | 10.70 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 4.31 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.03 Other | | 0.3014 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620552 -3012.4223 -3012.4223 -604.6417 251.1281 -91.584433 -1973.4688 -3012.4223 0 620600 -3012.4231 -3012.4231 43.714168 28.4596 68.545828 34.137075 -3012.4231 0 620700 -3012.4231 -3012.4231 -3.9305629 -0.7207324 -4.4226869 -6.6482695 -3012.4231 0 620800 -3012.4231 -3012.4231 3.6502829 3.1721343 2.9444569 4.8342576 -3012.4231 0 620900 -3012.4231 -3012.4231 0.04989234 0.018693773 0.05679454 0.074188707 -3012.4231 0 621000 -3012.4231 -3012.4231 -0.0022551368 -0.0020626439 -0.0021531174 -0.0025496492 -3012.4231 0 621009 -3012.4231 -3012.4231 0.00040117351 0.00096469829 -0.00041840209 0.00065722433 -3012.4231 0 Loop time of 1.79493 on 1 procs for 457 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 = -3012.4223214 -3012.4231193 -3012.4231193 Force two-norm initial, final = 1.97121 1.22759e-06 Force max component initial, final = 1.87944 9.187e-07 Final line search alpha, max atom move = 1 9.187e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 77.41 Neigh | 0.2058 | 0.2058 | 0.2058 | 0.0 | 11.47 Comm | 0.05909 | 0.05909 | 0.05909 | 0.0 | 3.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.03 Other | | 0.1399 | | | 7.79 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: 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 = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621009 -3012.7504 -3012.7504 -1823.0575 661.47616 -212.78522 -5917.8635 -3012.7504 0 621100 -3012.7576 -3012.7576 -62.179644 -57.824632 -276.7539 148.0396 -3012.7576 0 621200 -3012.7577 -3012.7577 1.5458777 0.24715873 0.1739647 4.2165096 -3012.7577 0 621300 -3012.7577 -3012.7577 -3.1486102 -1.4829976 -4.6225652 -3.3402679 -3012.7577 0 621400 -3012.7577 -3012.7577 -0.010212636 0.0014674886 -0.090579394 0.058473998 -3012.7577 0 621500 -3012.7577 -3012.7577 -0.046512012 -0.064163535 0.2415028 -0.3168753 -3012.7577 0 621600 -3012.7577 -3012.7577 -0.017249712 -0.018069605 -0.00094281506 -0.032736717 -3012.7577 0 621700 -3012.7577 -3012.7577 -2.668806e-05 0.00010092613 -0.00024016455 5.9174242e-05 -3012.7577 0 621800 -3012.7577 -3012.7577 5.8165124e-07 1.2974691e-06 -1.5671309e-06 2.0146156e-06 -3012.7577 0 621845 -3012.7577 -3012.7577 8.0675781e-08 -1.2081204e-08 1.3621442e-07 1.1789413e-07 -3012.7577 0 Loop time of 3.41822 on 1 procs for 836 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.75041391 -3012.75766818 -3012.75766818 Force two-norm initial, final = 5.89621 1.78311e-10 Force max component initial, final = 5.63571 1.29708e-10 Final line search alpha, max atom move = 1 1.29708e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5944 | 2.5944 | 2.5944 | 0.0 | 75.90 Neigh | 0.34052 | 0.34052 | 0.34052 | 0.0 | 9.96 Comm | 0.12825 | 0.12825 | 0.12825 | 0.0 | 3.75 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.03 Other | | 0.3538 | | | 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: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 149 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 : 621845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621845 -3013.2979 -3013.2979 -3042.6836 1073.6736 -410.77607 -9790.9483 -3013.2979 0 621900 -3013.3174 -3013.3174 -448.82587 -272.82586 -662.00873 -411.64303 -3013.3174 0 622000 -3013.3181 -3013.3181 83.437726 59.230785 125.58254 65.499851 -3013.3181 0 622100 -3013.3181 -3013.3181 -1.6773652 -7.2987005 -2.7190215 4.9856265 -3013.3181 0 622200 -3013.3181 -3013.3181 -0.87464328 -1.7370583 -0.62350923 -0.26336227 -3013.3181 0 622300 -3013.3181 -3013.3181 -0.96821278 0.14574127 -1.808041 -1.2423386 -3013.3181 0 622400 -3013.3181 -3013.3181 0.33642977 0.61340265 0.31453918 0.08134749 -3013.3181 0 622500 -3013.3181 -3013.3181 0.0021899379 0.02745117 -0.0190717 -0.0018096566 -3013.3181 0 622600 -3013.3181 -3013.3181 0.00017407652 0.00015112925 0.00017701322 0.0001940871 -3013.3181 0 622700 -3013.3181 -3013.3181 9.4811741e-07 7.7567626e-07 1.8878785e-06 1.8079745e-07 -3013.3181 0 622760 -3013.3181 -3013.3181 2.9457823e-11 3.410892e-08 4.6653773e-09 -3.8685923e-08 -3013.3181 0 Loop time of 3.85384 on 1 procs for 915 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 = -3013.29791158 -3013.31807358 -3013.31807358 Force two-norm initial, final = 9.75329 6.14248e-11 Force max component initial, final = 9.32317 3.68377e-11 Final line search alpha, max atom move = 1 3.68377e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7483 | 2.7483 | 2.7483 | 0.0 | 71.31 Neigh | 0.45207 | 0.45207 | 0.45207 | 0.0 | 11.73 Comm | 0.18973 | 0.18973 | 0.18973 | 0.0 | 4.92 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.03 Other | | 0.4624 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 622760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622760 -3014.0704 -3014.0704 -4320.0349 1209.2491 -619.01132 -13550.343 -3014.0704 0 622800 -3014.1075 -3014.1075 -19.406688 -842.97517 134.9352 649.81991 -3014.1075 0 622900 -3014.1097 -3014.1097 47.907312 82.27858 286.90561 -225.46225 -3014.1097 0 623000 -3014.1098 -3014.1098 93.619558 6.6217548 178.19322 96.0437 -3014.1098 0 623100 -3014.1098 -3014.1098 -6.3629419 -9.3488243 -10.250636 0.51063502 -3014.1098 0 623200 -3014.1098 -3014.1098 0.0021832065 -0.0076754819 0.0067150246 0.0075100766 -3014.1098 0 623300 -3014.1098 -3014.1098 -0.0024437263 -0.0057696029 -0.0029157163 0.0013541403 -3014.1098 0 623400 -3014.1098 -3014.1098 -4.1684334e-06 3.1291717e-05 -5.2680126e-05 8.8831093e-06 -3014.1098 0 623500 -3014.1098 -3014.1098 -5.6649624e-07 -1.4106438e-06 -3.0494705e-06 2.7606256e-06 -3014.1098 0 623506 -3014.1098 -3014.1098 -4.0830643e-07 2.6597134e-07 -1.0156582e-07 -1.3893248e-06 -3014.1098 0 Loop time of 2.58542 on 1 procs for 746 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 = -3014.07035522 -3014.10978605 -3014.10978605 Force two-norm initial, final = 13.4775 1.75615e-09 Force max component initial, final = 12.9007 1.32272e-09 Final line search alpha, max atom move = 1 1.32272e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7892 | 1.7892 | 1.7892 | 0.0 | 69.20 Neigh | 0.49537 | 0.49537 | 0.49537 | 0.0 | 19.16 Comm | 0.095222 | 0.095222 | 0.095222 | 0.0 | 3.68 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.03 Other | | 0.2046 | | | 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: 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 = 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 : 623506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623506 -3015.074 -3015.074 -5471.5936 1518.3701 -772.42339 -17160.727 -3015.074 0 623600 -3015.1379 -3015.1379 -313.96763 -539.24225 -490.86897 88.208324 -3015.1379 0 623700 -3015.1386 -3015.1386 0.3574415 122.77004 32.549455 -154.24718 -3015.1386 0 623800 -3015.1386 -3015.1386 -29.105929 -32.246801 -89.037073 33.966086 -3015.1386 0 623900 -3015.1386 -3015.1386 0.083636874 -0.54143355 -1.8629608 2.655305 -3015.1386 0 624000 -3015.1386 -3015.1386 -4.3453783 -5.4494073 -3.3212315 -4.265496 -3015.1386 0 624100 -3015.1386 -3015.1386 -0.17160896 -0.36308994 -0.25628996 0.10455303 -3015.1386 0 624200 -3015.1386 -3015.1386 0.13927284 0.19858171 0.09568528 0.12355154 -3015.1386 0 624300 -3015.1386 -3015.1386 0.0044401497 0.0059450655 0.020302324 -0.01292694 -3015.1386 0 624400 -3015.1386 -3015.1386 0.00012830566 0.00031124007 -4.3531104e-05 0.00011720801 -3015.1386 0 624460 -3015.1386 -3015.1386 4.9178516e-06 7.3254627e-06 3.5157713e-06 3.9123208e-06 -3015.1386 0 Loop time of 3.85133 on 1 procs for 954 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 = -3015.0739677 -3015.13858794 -3015.13858794 Force two-norm initial, final = 17.0707 1.16875e-08 Force max component initial, final = 16.334 6.97014e-09 Final line search alpha, max atom move = 1 6.97014e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7724 | 2.7724 | 2.7724 | 0.0 | 71.99 Neigh | 0.47426 | 0.47426 | 0.47426 | 0.0 | 12.31 Comm | 0.1801 | 0.1801 | 0.1801 | 0.0 | 4.68 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.03 Other | | 0.4232 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 624460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624460 -3016.3128 -3016.3128 -6712.6563 1635.4601 -1073.401 -20700.028 -3016.3128 0 624500 -3016.4023 -3016.4023 -44.807889 -123.32334 -80.978858 69.878536 -3016.4023 0 624600 -3016.4083 -3016.4083 -64.150758 -79.874027 -66.449661 -46.128586 -3016.4083 0 624700 -3016.4083 -3016.4083 -2.9164067 12.742204 -29.284298 7.7928742 -3016.4083 0 624800 -3016.4083 -3016.4083 -8.6126126 -11.250962 -4.6892477 -9.8976279 -3016.4083 0 624900 -3016.4083 -3016.4083 -6.3679776 -0.79705234 -9.0153401 -9.2915404 -3016.4083 0 625000 -3016.4083 -3016.4083 0.1528325 0.18925228 -0.025567116 0.29481233 -3016.4083 0 625100 -3016.4083 -3016.4083 -0.062490746 -0.041645873 -0.10470871 -0.041117652 -3016.4083 0 625200 -3016.4083 -3016.4083 0.00044513646 -0.015919424 0.0214737 -0.0042188665 -3016.4083 0 625290 -3016.4083 -3016.4083 -8.1779289e-07 -4.3976246e-05 3.4836045e-05 6.6868225e-06 -3016.4083 0 Loop time of 3.40044 on 1 procs for 830 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.31283257 -3016.40834834 -3016.40834834 Force two-norm initial, final = 20.5811 5.8109e-08 Force max component initial, final = 19.6967 4.18268e-08 Final line search alpha, max atom move = 1 4.18268e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5223 | 2.5223 | 2.5223 | 0.0 | 74.18 Neigh | 0.54845 | 0.54845 | 0.54845 | 0.0 | 16.13 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 3.50 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.03 Other | | 0.2094 | | | 6.16 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: 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 = 270 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625290 -3017.7863 -3017.7863 -7727.0633 1679.2739 -1134.2041 -23726.26 -3017.7863 0 625300 -3017.8839 -3017.8839 -11185.04 -18482.207 -10644.092 -4428.8211 -3017.8839 0 625400 -3017.9155 -3017.9155 216.15517 689.76288 163.91138 -205.20875 -3017.9155 0 625500 -3017.9159 -3017.9159 -7.2445313 -7.0074537 -2.3202409 -12.405899 -3017.9159 0 625600 -3017.9159 -3017.9159 -21.852793 -46.189994 -36.43611 17.067727 -3017.9159 0 625700 -3017.916 -3017.916 8.5422693 1.44208 31.07541 -6.8906823 -3017.916 0 625800 -3017.916 -3017.916 -0.46622647 -0.38578652 -0.14716662 -0.86572626 -3017.916 0 625900 -3017.916 -3017.916 -0.18603637 -0.53592574 -0.25916533 0.23698196 -3017.916 0 625976 -3017.916 -3017.916 -0.07240124 -0.19442983 -0.28190825 0.25913436 -3017.916 0 Loop time of 2.99192 on 1 procs for 686 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.78633818 -3017.91595383 -3017.91595383 Force two-norm initial, final = 23.5874 0.000577075 Force max component initial, final = 22.5676 0.000268039 Final line search alpha, max atom move = 1 0.000268039 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1433 | 2.1433 | 2.1433 | 0.0 | 71.64 Neigh | 0.42019 | 0.42019 | 0.42019 | 0.0 | 14.04 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 3.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.03 Other | | 0.3229 | | | 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: 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 = 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 : 625976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625976 -3019.4764 -3019.4764 -8617.3199 1651.5636 -1100.2245 -26403.299 -3019.4764 0 626000 -3019.6178 -3019.6178 -700.45239 -806.82544 -777.74431 -516.78741 -3019.6178 0 626100 -3019.638 -3019.638 72.084274 427.09499 204.57439 -415.41656 -3019.638 0 626200 -3019.6385 -3019.6385 -121.90719 -105.99605 -153.5423 -106.18322 -3019.6385 0 626300 -3019.6386 -3019.6386 -5.319827 4.3184641 -20.31061 0.032664877 -3019.6386 0 626400 -3019.6386 -3019.6386 -7.4611029 -14.328858 -7.4218746 -0.63257647 -3019.6386 0 626500 -3019.6386 -3019.6386 2.0613983 2.542347 3.4876009 0.15424691 -3019.6386 0 626600 -3019.6386 -3019.6386 -0.040126041 0.01771994 -0.14265857 0.0045605083 -3019.6386 0 626700 -3019.6386 -3019.6386 0.0010097972 0.01503371 -0.0083513787 -0.0036529397 -3019.6386 0 626800 -3019.6386 -3019.6386 1.7850986e-05 1.6243827e-05 3.2269471e-05 5.0396614e-06 -3019.6386 0 626900 -3019.6386 -3019.6386 7.7282986e-08 1.1316786e-07 3.4132115e-08 8.4548983e-08 -3019.6386 0 626909 -3019.6386 -3019.6386 9.0901678e-09 6.2300846e-09 -2.3410736e-09 2.3381492e-08 -3019.6386 0 Loop time of 3.50622 on 1 procs for 933 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 = -3019.47640277 -3019.63857935 -3019.63857935 Force two-norm initial, final = 26.2313 5.99687e-11 Force max component initial, final = 25.103 2.22307e-11 Final line search alpha, max atom move = 1 2.22307e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.475 | 2.475 | 2.475 | 0.0 | 70.59 Neigh | 0.57315 | 0.57315 | 0.57315 | 0.0 | 16.35 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 3.25 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.016709 | 0.016709 | 0.016709 | 0.0 | 0.48 Other | | 0.3272 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 280 Dangerous builds = 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 : 626909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626909 -3021.3356 -3021.3356 -9148.8605 1407.7754 -1087.8637 -27766.493 -3021.3356 0 627000 -3021.5194 -3021.5194 -197.63307 -666.28284 722.10114 -648.71751 -3021.5194 0 627100 -3021.5209 -3021.5209 -19.623859 -37.886709 -24.504607 3.5197394 -3021.5209 0 627200 -3021.521 -3021.521 10.074412 7.5067282 4.5384746 18.178033 -3021.521 0 627300 -3021.521 -3021.521 2.9257637 3.5772198 6.0526327 -0.85256141 -3021.521 0 627400 -3021.521 -3021.521 -3.2297423 -4.114714 -5.7334638 0.1589508 -3021.521 0 627500 -3021.521 -3021.521 0.099535012 -0.18363752 0.24194744 0.24029512 -3021.521 0 627600 -3021.521 -3021.521 0.097245924 0.29135433 0.064959891 -0.064576448 -3021.521 0 627700 -3021.521 -3021.521 -0.0018735088 0.022245061 0.012318525 -0.040184112 -3021.521 0 627800 -3021.521 -3021.521 -0.0030073815 -0.0044932512 -0.0036393418 -0.00088955157 -3021.521 0 627900 -3021.521 -3021.521 -0.00050953584 -0.00057315943 -0.00058114043 -0.00037430767 -3021.521 0 628000 -3021.521 -3021.521 6.5577062e-06 -5.3851532e-06 1.7579011e-05 7.4792605e-06 -3021.521 0 628055 -3021.521 -3021.521 1.4749516e-08 -2.0170658e-08 1.5030505e-07 -8.5885843e-08 -3021.521 0 Loop time of 4.25419 on 1 procs for 1146 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 = -3021.33555881 -3021.52099407 -3021.52099407 Force two-norm initial, final = 27.6007 4.06551e-10 Force max component initial, final = 26.3865 1.42774e-10 Final line search alpha, max atom move = 1 1.42774e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1049 | 3.1049 | 3.1049 | 0.0 | 72.99 Neigh | 0.58325 | 0.58325 | 0.58325 | 0.0 | 13.71 Comm | 0.17305 | 0.17305 | 0.17305 | 0.0 | 4.07 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.03 Other | | 0.3914 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 238 Dangerous builds = 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 : 628055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628055 -3023.2621 -3023.2621 -9433.4805 737.49504 -1008.1366 -28029.8 -3023.2621 0 628100 -3023.4437 -3023.4437 -1569.1947 -707.86346 -1915.8473 -2083.8734 -3023.4437 0 628200 -3023.4517 -3023.4517 28.767718 13.793558 -54.314163 126.82376 -3023.4517 0 628300 -3023.4525 -3023.4525 10.039835 4.8823076 18.0779 7.1592985 -3023.4525 0 628400 -3023.4525 -3023.4525 -5.4353362 -4.8220606 -2.2841382 -9.1998098 -3023.4525 0 628500 -3023.4525 -3023.4525 -7.4079698 4.3468974 0.38899614 -26.959803 -3023.4525 0 628600 -3023.4525 -3023.4525 0.090326826 0.0058718583 0.27355582 -0.0084472024 -3023.4525 0 628700 -3023.4525 -3023.4525 -1.380709e-05 0.0024727004 -0.0010572627 -0.001456859 -3023.4525 0 628800 -3023.4525 -3023.4525 2.1524432e-07 -4.3547701e-05 6.5550364e-05 -2.135693e-05 -3023.4525 0 628900 -3023.4525 -3023.4525 -8.6679577e-07 -3.0430815e-07 -8.7430082e-07 -1.4217783e-06 -3023.4525 0 628937 -3023.4525 -3023.4525 -9.0465775e-08 -9.3914499e-08 -2.8536643e-08 -1.4894618e-07 -3023.4525 0 Loop time of 3.97404 on 1 procs for 882 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 = -3023.26212656 -3023.45251464 -3023.45251464 Force two-norm initial, final = 27.8376 1.89221e-10 Force max component initial, final = 26.6237 1.41484e-10 Final line search alpha, max atom move = 1 1.41484e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6306 | 2.6306 | 2.6306 | 0.0 | 66.19 Neigh | 0.73536 | 0.73536 | 0.73536 | 0.0 | 18.50 Comm | 0.28573 | 0.28573 | 0.28573 | 0.0 | 7.19 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.03 Other | | 0.321 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 628937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628937 -3025.0893 -3025.0893 -8569.7168 144.32095 -388.01481 -25465.457 -3025.0893 0 629000 -3025.2431 -3025.2431 332.55261 856.49626 -39.951287 181.11285 -3025.2431 0 629100 -3025.2501 -3025.2501 20.916894 -56.23081 72.88365 46.097841 -3025.2501 0 629200 -3025.2502 -3025.2502 -40.138364 33.360625 -67.102752 -86.672966 -3025.2502 0 629300 -3025.2502 -3025.2502 7.9259127 -1.7367312 17.310477 8.2039924 -3025.2502 0 629400 -3025.2502 -3025.2502 1.964986 3.1474022 1.7498116 0.99774405 -3025.2502 0 629500 -3025.2502 -3025.2502 0.41412449 0.88465209 0.049329804 0.30839158 -3025.2502 0 629600 -3025.2502 -3025.2502 0.0060248775 0.011612877 0.0014631174 0.0049986382 -3025.2502 0 629700 -3025.2502 -3025.2502 -0.0021294306 -0.0041720375 0.0012162914 -0.0034325457 -3025.2502 0 629701 -3025.2502 -3025.2502 0.0020130541 0.00013424561 0.0044485559 0.0014563607 -3025.2502 0 Loop time of 3.4449 on 1 procs for 764 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 = -3025.08932593 -3025.25019661 -3025.25019661 Force two-norm initial, final = 25.3065 4.46567e-06 Force max component initial, final = 24.1762 4.22169e-06 Final line search alpha, max atom move = 1 4.22169e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5235 | 2.5235 | 2.5235 | 0.0 | 73.25 Neigh | 0.50336 | 0.50336 | 0.50336 | 0.0 | 14.61 Comm | 0.1294 | 0.1294 | 0.1294 | 0.0 | 3.76 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.03 Other | | 0.2874 | | | 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: 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 = 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 : 629701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629701 -3026.5645 -3026.5645 -6769.8701 -749.32511 343.19794 -19903.483 -3026.5645 0 629800 -3026.6612 -3026.6612 549.49235 2065.9723 160.64987 -578.14516 -3026.6612 0 629900 -3026.6622 -3026.6622 -30.090083 66.676601 -174.55035 17.603504 -3026.6622 0 630000 -3026.6622 -3026.6622 2.8699746 4.8331438 -0.36399936 4.1407795 -3026.6622 0 630100 -3026.6622 -3026.6622 2.8709338 -3.6833094 12.358899 -0.06278826 -3026.6622 0 630200 -3026.6622 -3026.6622 1.1860247 -1.0208294 1.5708033 3.0081003 -3026.6622 0 630300 -3026.6622 -3026.6622 0.27371307 0.29591912 0.91311864 -0.38789855 -3026.6622 0 630312 -3026.6622 -3026.6622 -0.68025628 -0.61937696 0.091426911 -1.5128188 -3026.6622 0 Loop time of 2.76491 on 1 procs for 611 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.56445994 -3026.66217219 -3026.66217219 Force two-norm initial, final = 19.8106 0.0015829 Force max component initial, final = 18.8876 0.00143572 Final line search alpha, max atom move = 1 0.00143572 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7628 | 1.7628 | 1.7628 | 0.0 | 63.76 Neigh | 0.668 | 0.668 | 0.668 | 0.0 | 24.16 Comm | 0.091336 | 0.091336 | 0.091336 | 0.0 | 3.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.03 Other | | 0.2419 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 254 Dangerous builds = 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 : 630312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630312 -3027.3976 -3027.3976 -3880.985 -1850.1502 1200.1425 -10992.947 -3027.3976 0 630400 -3027.4261 -3027.4261 -125.5868 62.78934 319.35213 -758.90188 -3027.4261 0 630500 -3027.4263 -3027.4263 13.167713 5.325274 18.214785 15.963078 -3027.4263 0 630600 -3027.4263 -3027.4263 10.342761 12.632648 0.50250376 17.89313 -3027.4263 0 630700 -3027.4263 -3027.4263 -5.8387611 -1.2609017 -7.8885812 -8.3668004 -3027.4263 0 630800 -3027.4263 -3027.4263 0.3431584 -3.7004352 0.37262036 4.35729 -3027.4263 0 630900 -3027.4263 -3027.4263 0.43522548 0.23208765 0.51634375 0.55724505 -3027.4263 0 630977 -3027.4263 -3027.4263 -0.61470018 -0.87140556 -0.69938269 -0.27331229 -3027.4263 0 Loop time of 2.91258 on 1 procs for 665 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 = -3027.39755051 -3027.42634346 -3027.42634346 Force two-norm initial, final = 11.1314 0.00115745 Force max component initial, final = 10.4286 0.000826517 Final line search alpha, max atom move = 1 0.000826517 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9693 | 1.9693 | 1.9693 | 0.0 | 67.61 Neigh | 0.60511 | 0.60511 | 0.60511 | 0.0 | 20.78 Comm | 0.06653 | 0.06653 | 0.06653 | 0.0 | 2.28 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.03 Other | | 0.2707 | | | 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 206 Dangerous builds = 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 : 630977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630977 -3027.4035 -3027.4035 -6.5794953 -2768.6787 2335.6052 413.33509 -3027.4035 0 631000 -3027.4037 -3027.4037 -14.438021 1.8611049 -10.540941 -34.634227 -3027.4037 0 631100 -3027.4037 -3027.4037 -0.61478917 0.40760543 0.86519648 -3.1171694 -3027.4037 0 631200 -3027.4037 -3027.4037 0.010920386 0.016080264 0.018156889 -0.0014759939 -3027.4037 0 631300 -3027.4037 -3027.4037 0.00080638108 0.0034554052 0.0015329982 -0.0025692601 -3027.4037 0 631372 -3027.4037 -3027.4037 -1.917111e-07 -8.2336537e-07 1.1616384e-06 -9.1340636e-07 -3027.4037 0 Loop time of 1.4148 on 1 procs for 395 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 = -3027.40350877 -3027.4037448 -3027.4037448 Force two-norm initial, final = 3.46055 6.94295e-09 Force max component initial, final = 2.62608 1.65608e-09 Final line search alpha, max atom move = 1 1.65608e-09 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0951 | 1.0951 | 1.0951 | 0.0 | 77.40 Neigh | 0.1052 | 0.1052 | 0.1052 | 0.0 | 7.44 Comm | 0.04223 | 0.04223 | 0.04223 | 0.0 | 2.98 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.03 Other | | 0.1717 | | | 12.14 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: 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 = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631372 -3026.6334 -3026.6334 3786.2724 -3624.4515 3443.5439 11539.725 -3026.6334 0 631400 -3026.6602 -3026.6602 -1575.2835 -626.89359 -3262.7694 -836.18752 -3026.6602 0 631500 -3026.6631 -3026.6631 -29.933366 -96.115268 61.654725 -55.339554 -3026.6631 0 631600 -3026.6631 -3026.6631 6.9194906 40.298547 -9.4292021 -10.110873 -3026.6631 0 631700 -3026.6631 -3026.6631 -18.24895 -36.065271 -11.602715 -7.0788652 -3026.6631 0 631800 -3026.6631 -3026.6631 0.41783338 1.0738672 0.22875712 -0.049124187 -3026.6631 0 631900 -3026.6631 -3026.6631 -0.23538838 -0.54604477 -0.20483127 0.044710895 -3026.6631 0 632000 -3026.6631 -3026.6631 -0.21710175 -0.28010744 0.061124607 -0.43232241 -3026.6631 0 632100 -3026.6631 -3026.6631 -0.018490241 -0.014704343 -0.029850684 -0.010915695 -3026.6631 0 632200 -3026.6631 -3026.6631 0.00020293343 -0.00020639036 6.7882127e-05 0.00074730851 -3026.6631 0 632300 -3026.6631 -3026.6631 3.6176348e-07 3.7373659e-06 4.0795054e-07 -3.060026e-06 -3026.6631 0 632343 -3026.6631 -3026.6631 -7.5229438e-08 3.2156728e-07 -8.0857672e-08 -4.6639792e-07 -3026.6631 0 Loop time of 3.06127 on 1 procs for 971 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 = -3026.63338416 -3026.66314309 -3026.66314309 Force two-norm initial, final = 12.429 5.46632e-10 Force max component initial, final = 10.9454 4.42353e-10 Final line search alpha, max atom move = 1 4.42353e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3849 | 2.3849 | 2.3849 | 0.0 | 77.91 Neigh | 0.38115 | 0.38115 | 0.38115 | 0.0 | 12.45 Comm | 0.087201 | 0.087201 | 0.087201 | 0.0 | 2.85 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.04 Other | | 0.2065 | | | 6.75 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: 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 = 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 : 632343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632343 -3025.3457 -3025.3457 6807.4506 -3756.5681 4072.346 20106.574 -3025.3457 0 632400 -3025.4276 -3025.4276 -306.45988 -149.0579 -1571.2522 800.93049 -3025.4276 0 632500 -3025.4295 -3025.4295 -91.334933 -253.54646 -19.575854 -0.88248068 -3025.4295 0 632600 -3025.4296 -3025.4296 -31.809519 -58.265845 9.2609243 -46.423635 -3025.4296 0 632700 -3025.4296 -3025.4296 -7.9058184 -11.932048 -10.232849 -1.5525588 -3025.4296 0 632800 -3025.4296 -3025.4296 1.2820921 3.1596417 -0.99488188 1.6815166 -3025.4296 0 632900 -3025.4296 -3025.4296 -0.41556643 -0.85789392 -0.64945527 0.2606499 -3025.4296 0 633000 -3025.4296 -3025.4296 0.19721621 0.18281 0.32749313 0.081345504 -3025.4296 0 633033 -3025.4296 -3025.4296 0.11818867 0.19086777 0.11486123 0.048836996 -3025.4296 0 Loop time of 3.42439 on 1 procs for 690 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.34572062 -3025.42960545 -3025.42960545 Force two-norm initial, final = 20.6639 0.00022581 Force max component initial, final = 19.074 0.000181148 Final line search alpha, max atom move = 1 0.000181148 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3551 | 2.3551 | 2.3551 | 0.0 | 68.77 Neigh | 0.57904 | 0.57904 | 0.57904 | 0.0 | 16.91 Comm | 0.13374 | 0.13374 | 0.13374 | 0.0 | 3.91 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.03 Other | | 0.3555 | | | 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: 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 = 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 : 633033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633033 -3023.8474 -3023.8474 8191.3634 -3901.0952 4160.963 24314.222 -3023.8474 0 633100 -3023.9621 -3023.9621 141.42312 -102.63713 113.69813 413.20835 -3023.9621 0 633200 -3023.9663 -3023.9663 11.382084 5.774664 2.2610103 26.110576 -3023.9663 0 633300 -3023.9664 -3023.9664 4.4734349 1.4814818 9.669083 2.2697399 -3023.9664 0 633400 -3023.9664 -3023.9664 -2.1684618 -0.3233506 -12.788205 6.6061704 -3023.9664 0 633500 -3023.9664 -3023.9664 -1.2373573 -1.6056374 -0.38153434 -1.7249 -3023.9664 0 633600 -3023.9664 -3023.9664 0.69340948 2.6268438 -0.064587375 -0.48202801 -3023.9664 0 633700 -3023.9664 -3023.9664 0.072187684 0.031755783 0.072930754 0.11187651 -3023.9664 0 633730 -3023.9664 -3023.9664 -0.1323398 0.020755046 -0.11767784 -0.30009662 -3023.9664 0 Loop time of 3.34707 on 1 procs for 697 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 = -3023.84740056 -3023.96637211 -3023.96637211 Force two-norm initial, final = 24.7672 0.000425471 Force max component initial, final = 23.0722 0.000284748 Final line search alpha, max atom move = 1 0.000284748 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2081 | 2.2081 | 2.2081 | 0.0 | 65.97 Neigh | 0.62114 | 0.62114 | 0.62114 | 0.0 | 18.56 Comm | 0.20873 | 0.20873 | 0.20873 | 0.0 | 6.24 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.03 Other | | 0.3079 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 231 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 : 633730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633730 -3022.3524 -3022.3524 8503.3303 -3616.8958 3905.2362 25221.65 -3022.3524 0 633800 -3022.4755 -3022.4755 -1131.7316 -977.01039 -852.14168 -1566.0426 -3022.4755 0 633900 -3022.4776 -3022.4776 73.468051 -69.990057 136.02908 154.36513 -3022.4776 0 634000 -3022.4777 -3022.4777 18.074417 -30.571179 28.395183 56.399245 -3022.4777 0 634100 -3022.4777 -3022.4777 0.61205917 -20.833549 22.859712 -0.18998509 -3022.4777 0 634200 -3022.4777 -3022.4777 3.0252276 15.766994 -10.628724 3.9374128 -3022.4777 0 634300 -3022.4777 -3022.4777 -0.11154833 -0.88486346 0.2271262 0.32309228 -3022.4777 0 634400 -3022.4777 -3022.4777 0.0098358622 0.008180809 0.016020901 0.0053058762 -3022.4777 0 634500 -3022.4777 -3022.4777 7.449297e-07 -4.6887247e-06 4.1193516e-06 2.8041623e-06 -3022.4777 0 634557 -3022.4777 -3022.4777 -3.4605746e-08 -1.1876676e-07 -2.3883782e-07 2.5378734e-07 -3022.4777 0 Loop time of 3.67911 on 1 procs for 827 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.35236633 -3022.47767889 -3022.47767889 Force two-norm initial, final = 25.5586 9.84934e-10 Force max component initial, final = 23.9415 2.40894e-10 Final line search alpha, max atom move = 1 2.40894e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5629 | 2.5629 | 2.5629 | 0.0 | 69.66 Neigh | 0.59352 | 0.59352 | 0.59352 | 0.0 | 16.13 Comm | 0.17968 | 0.17968 | 0.17968 | 0.0 | 4.88 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.03 Other | | 0.3416 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 240 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634557 -3020.9906 -3020.9906 7956.563 -3297.513 3397.3509 23769.851 -3020.9906 0 634600 -3021.0939 -3021.0939 312.18254 647.38462 -78.723651 367.88665 -3021.0939 0 634700 -3021.0999 -3021.0999 21.897058 207.75213 31.438311 -173.49926 -3021.0999 0 634800 -3021.0999 -3021.0999 48.276557 17.572018 42.657172 84.600483 -3021.0999 0 634900 -3021.0999 -3021.0999 -12.231454 -25.378223 -3.9799472 -7.3361911 -3021.0999 0 635000 -3021.0999 -3021.0999 6.4218325 10.055996 11.421399 -2.211897 -3021.0999 0 635100 -3021.0999 -3021.0999 0.6791867 1.0506067 0.85714051 0.12981284 -3021.0999 0 635200 -3021.0999 -3021.0999 -0.0019163445 -0.0032057236 0.0018234597 -0.0043667696 -3021.0999 0 635300 -3021.0999 -3021.0999 4.9869357e-06 0.00021830676 0.00030019237 -0.00050353833 -3021.0999 0 635389 -3021.0999 -3021.0999 -4.727395e-07 -2.862979e-07 -8.8175373e-07 -2.5016687e-07 -3021.0999 0 Loop time of 3.93569 on 1 procs for 832 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.99062936 -3021.09992054 -3021.09992054 Force two-norm initial, final = 24.0152 9.21277e-10 Force max component initial, final = 22.5718 8.37562e-10 Final line search alpha, max atom move = 1 8.37562e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5895 | 2.5895 | 2.5895 | 0.0 | 65.79 Neigh | 0.77097 | 0.77097 | 0.77097 | 0.0 | 19.59 Comm | 0.18974 | 0.18974 | 0.18974 | 0.0 | 4.82 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.03 Other | | 0.3842 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 259 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 : 635389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635389 -3019.8225 -3019.8225 6886.6303 -2822.9291 2846.0907 20636.729 -3019.8225 0 635400 -3019.8895 -3019.8895 -1092.5798 -794.48913 -1618.2074 -865.0429 -3019.8895 0 635500 -3019.9048 -3019.9048 898.90698 883.90544 1537.7111 275.10436 -3019.9048 0 635600 -3019.9055 -3019.9055 -5.6310496 -41.105547 0.16222643 24.050171 -3019.9055 0 635700 -3019.9055 -3019.9055 -6.6930154 -3.932042 -15.000087 -1.1469169 -3019.9055 0 635800 -3019.9056 -3019.9056 -3.0180248 -3.7430848 -1.6910355 -3.6199541 -3019.9056 0 635900 -3019.9056 -3019.9056 -0.39836087 -0.093226639 0.79087039 -1.8927264 -3019.9056 0 636000 -3019.9056 -3019.9056 -0.11677166 -0.74585709 -0.48764147 0.88318357 -3019.9056 0 636100 -3019.9056 -3019.9056 -1.3526779 -1.6744516 2.6145336 -4.9981156 -3019.9056 0 636200 -3019.9056 -3019.9056 0.33312553 0.1035103 -0.019920289 0.91578658 -3019.9056 0 636300 -3019.9056 -3019.9056 -0.0056435375 -0.041271311 0.024509898 -0.00016919919 -3019.9056 0 636400 -3019.9056 -3019.9056 -0.0042336504 0.012322485 0.011245277 -0.036268712 -3019.9056 0 636500 -3019.9056 -3019.9056 -2.2104035e-05 6.7612135e-05 0.00020784876 -0.000341773 -3019.9056 0 636600 -3019.9056 -3019.9056 -2.6082158e-07 -1.1371188e-06 1.387155e-06 -1.032501e-06 -3019.9056 0 636615 -3019.9056 -3019.9056 1.7096153e-07 -4.1786027e-07 4.3076396e-08 8.8766847e-07 -3019.9056 0 Loop time of 4.58169 on 1 procs for 1226 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.82254154 -3019.90555328 -3019.90555328 Force two-norm initial, final = 20.8303 1.04332e-09 Force max component initial, final = 19.6035 8.43205e-10 Final line search alpha, max atom move = 1 8.43205e-10 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3516 | 3.3516 | 3.3516 | 0.0 | 73.15 Neigh | 0.68512 | 0.68512 | 0.68512 | 0.0 | 14.95 Comm | 0.19093 | 0.19093 | 0.19093 | 0.0 | 4.17 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.03 Other | | 0.3524 | | | 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: 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 = 294 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 : 636615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636615 -3018.8782 -3018.8782 5622.9872 -2238.1723 2251.6191 16855.515 -3018.8782 0 636700 -3018.9331 -3018.9331 113.12128 125.64497 86.260823 127.45804 -3018.9331 0 636800 -3018.9338 -3018.9338 26.46602 19.45312 130.17067 -70.225731 -3018.9338 0 636900 -3018.9338 -3018.9338 6.3582355 10.87599 11.428574 -3.2298572 -3018.9338 0 637000 -3018.9338 -3018.9338 -25.682935 -12.8056 -57.554426 -6.6887806 -3018.9338 0 637100 -3018.9338 -3018.9338 -0.42227606 1.1201122 0.85297527 -3.2399156 -3018.9338 0 637200 -3018.9338 -3018.9338 0.077752118 0.16658178 0.09436665 -0.027692078 -3018.9338 0 637300 -3018.9338 -3018.9338 0.0035211451 0.032010418 0.024162991 -0.045609973 -3018.9338 0 637400 -3018.9338 -3018.9338 -0.00017738379 -0.0024410607 0.0013943604 0.00051454889 -3018.9338 0 637500 -3018.9338 -3018.9338 -1.0806872e-05 -5.4860057e-05 5.882759e-06 1.6556683e-05 -3018.9338 0 637600 -3018.9338 -3018.9338 -1.9861249e-07 6.2491335e-08 -7.382802e-07 7.9951388e-08 -3018.9338 0 637621 -3018.9338 -3018.9338 1.4145163e-07 2.1771038e-07 8.8029638e-08 1.1861487e-07 -3018.9338 0 Loop time of 3.95331 on 1 procs for 1006 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 = -3018.87816025 -3018.9337838 -3018.9337838 Force two-norm initial, final = 16.9903 2.83568e-10 Force max component initial, final = 16.0167 2.0694e-10 Final line search alpha, max atom move = 1 2.0694e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8929 | 2.8929 | 2.8929 | 0.0 | 73.18 Neigh | 0.51361 | 0.51361 | 0.51361 | 0.0 | 12.99 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 4.29 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.03 Other | | 0.376 | | | 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: 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 = 235 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 : 637621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637621 -3018.1673 -3018.1673 4208.7579 -1732.5146 1648.4377 12710.35 -3018.1673 0 637700 -3018.1984 -3018.1984 11.01353 -90.612629 -49.92306 173.57628 -3018.1984 0 637800 -3018.1993 -3018.1993 -25.895424 0.090416844 -52.584382 -25.192306 -3018.1993 0 637900 -3018.1993 -3018.1993 -4.439632 -10.363041 2.1813501 -5.137205 -3018.1993 0 638000 -3018.1993 -3018.1993 -0.81585526 -0.82108935 -0.91316524 -0.71331119 -3018.1993 0 638100 -3018.1993 -3018.1993 -0.66975579 -1.7820789 -2.3752448 2.1480562 -3018.1993 0 638200 -3018.1993 -3018.1993 -0.004927322 -0.0058943027 -0.010499373 0.0016117092 -3018.1993 0 638300 -3018.1993 -3018.1993 -0.00030551621 -0.0010617524 -0.00017276232 0.00031796612 -3018.1993 0 638341 -3018.1993 -3018.1993 4.7746901e-05 4.9805042e-05 -2.0659814e-05 0.00011409548 -3018.1993 0 Loop time of 2.7039 on 1 procs for 720 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 = -3018.16726354 -3018.19929263 -3018.19929263 Force two-norm initial, final = 12.8077 1.23275e-07 Force max component initial, final = 12.081 1.08445e-07 Final line search alpha, max atom move = 1 1.08445e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0043 | 2.0043 | 2.0043 | 0.0 | 74.12 Neigh | 0.32654 | 0.32654 | 0.32654 | 0.0 | 12.08 Comm | 0.091276 | 0.091276 | 0.091276 | 0.0 | 3.38 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 Other | | 0.2808 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 638341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638341 -3017.6956 -3017.6956 2710.185 -1324.4931 1054.3038 8400.7442 -3017.6956 0 638400 -3017.7095 -3017.7095 -257.69216 -389.93718 -272.11749 -111.02181 -3017.7095 0 638500 -3017.7098 -3017.7098 -1.1704628 0.73894548 -0.32139011 -3.9289439 -3017.7098 0 638600 -3017.7098 -3017.7098 3.2324394 3.6053492 4.0668763 2.0250926 -3017.7098 0 638700 -3017.7098 -3017.7098 1.7184426 0.40455247 4.4410798 0.30969554 -3017.7098 0 638800 -3017.7098 -3017.7098 0.015412501 -0.13931806 0.095852035 0.089703524 -3017.7098 0 638900 -3017.7098 -3017.7098 -0.030975648 -0.033251008 -0.099156924 0.039480988 -3017.7098 0 639000 -3017.7098 -3017.7098 0.013678076 0.030773525 0.010735976 -0.00047527414 -3017.7098 0 639100 -3017.7098 -3017.7098 -0.00034559355 -0.0004568468 0.00011976224 -0.00069969609 -3017.7098 0 639200 -3017.7098 -3017.7098 -2.2523341e-06 -6.2771693e-06 5.3799459e-06 -5.859779e-06 -3017.7098 0 639300 -3017.7098 -3017.7098 1.6448496e-07 -7.6079371e-09 3.9913131e-07 1.0193151e-07 -3017.7098 0 639324 -3017.7098 -3017.7098 -2.1222912e-07 -2.3006606e-07 1.6806636e-08 -4.2342793e-07 -3017.7098 0 Loop time of 3.94201 on 1 procs for 983 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.69559615 -3017.7097854 -3017.7097854 Force two-norm initial, final = 8.48517 5.39943e-10 Force max component initial, final = 7.98643 4.02542e-10 Final line search alpha, max atom move = 1 4.02542e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0177 | 3.0177 | 3.0177 | 0.0 | 76.55 Neigh | 0.38883 | 0.38883 | 0.38883 | 0.0 | 9.86 Comm | 0.13815 | 0.13815 | 0.13815 | 0.0 | 3.50 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.03 Other | | 0.3958 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 149 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 : 639324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639324 -3017.463 -3017.463 1428.9695 -498.87094 524.88143 4260.8979 -3017.463 0 639400 -3017.4666 -3017.4666 -21.216799 -13.931643 -31.825124 -17.89363 -3017.4666 0 639500 -3017.4666 -3017.4666 -8.8095213 -3.7922594 -15.49564 -7.1406639 -3017.4666 0 639600 -3017.4666 -3017.4666 -5.0881274 -15.293566 -3.4193683 3.448552 -3017.4666 0 639700 -3017.4666 -3017.4666 0.062649266 0.044632756 0.048715711 0.094599332 -3017.4666 0 639800 -3017.4666 -3017.4666 0.072919874 0.043157392 0.0096477244 0.16595451 -3017.4666 0 639830 -3017.4666 -3017.4666 0.032899588 0.013526178 0.089397257 -0.0042246722 -3017.4666 0 Loop time of 2.27232 on 1 procs for 506 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.46297382 -3017.4666254 -3017.4666254 Force two-norm initial, final = 4.27361 9.66526e-05 Force max component initial, final = 4.0513 8.50055e-05 Final line search alpha, max atom move = 1 8.50055e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6294 | 1.6294 | 1.6294 | 0.0 | 71.71 Neigh | 0.30564 | 0.30564 | 0.30564 | 0.0 | 13.45 Comm | 0.10894 | 0.10894 | 0.10894 | 0.0 | 4.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.03 Other | | 0.2276 | | | 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: 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 = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639830 -3017.4695 -3017.4695 -57.642885 -59.614344 -21.997879 -91.316433 -3017.4695 0 639900 -3017.4695 -3017.4695 1.6471938 1.6711187 0.47991838 2.7905444 -3017.4695 0 640000 -3017.4695 -3017.4695 0.024807878 0.27978436 -0.044689633 -0.16067109 -3017.4695 0 640015 -3017.4695 -3017.4695 0.0085567981 0.03287744 0.011025243 -0.01823229 -3017.4695 0 Loop time of 0.598035 on 1 procs for 185 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 = -3017.46954216 -3017.46954265 -3017.46954265 Force two-norm initial, final = 0.105986 4.39521e-05 Force max component initial, final = 0.0868309 3.12624e-05 Final line search alpha, max atom move = 1 3.12624e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 80.53 Neigh | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.01 Comm | 0.039112 | 0.039112 | 0.039112 | 0.0 | 6.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Other | | 0.0591 | | | 9.88 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: 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 = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640015 -3017.7149 -3017.7149 -1405.3381 697.98312 -552.24701 -4361.7504 -3017.7149 0 640100 -3017.7186 -3017.7186 106.2131 -39.943915 283.04087 75.542353 -3017.7186 0 640200 -3017.7186 -3017.7186 5.1560008 5.073321 6.4346545 3.9600268 -3017.7186 0 640300 -3017.7186 -3017.7186 -3.5995763 -3.5582688 -2.2119668 -5.0284931 -3017.7186 0 640400 -3017.7186 -3017.7186 -5.2074593 -8.6770796 -6.1426767 -0.80262146 -3017.7186 0 640500 -3017.7186 -3017.7186 -0.0011453916 -5.4157203e-06 -0.0014469647 -0.0019837944 -3017.7186 0 640600 -3017.7186 -3017.7186 -3.3798604e-05 -5.5955965e-05 -0.00013021766 8.4777807e-05 -3017.7186 0 640700 -3017.7186 -3017.7186 1.1665111e-05 1.6920236e-05 8.9672296e-06 9.1078684e-06 -3017.7186 0 640794 -3017.7186 -3017.7186 2.5452741e-07 1.6594991e-07 3.1502681e-07 2.8260553e-07 -3017.7186 0 Loop time of 3.13237 on 1 procs for 779 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.71494084 -3017.7185914 -3017.7185914 Force two-norm initial, final = 4.38501 4.78582e-10 Force max component initial, final = 4.14749 2.99531e-10 Final line search alpha, max atom move = 1 2.99531e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3034 | 2.3034 | 2.3034 | 0.0 | 73.53 Neigh | 0.43986 | 0.43986 | 0.43986 | 0.0 | 14.04 Comm | 0.19566 | 0.19566 | 0.19566 | 0.0 | 6.25 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.03 Other | | 0.1924 | | | 6.14 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: 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 = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640794 -3018.1994 -3018.1994 -2581.8439 1273.4754 -1011.1227 -8007.8843 -3018.1994 0 640800 -3018.2088 -3018.2088 -404.77118 520.89514 -1890.9529 155.74424 -3018.2088 0 640900 -3018.2131 -3018.2131 -17.455269 16.972376 -33.990326 -35.347856 -3018.2131 0 641000 -3018.2132 -3018.2132 -40.990948 30.9443 -96.832527 -57.084617 -3018.2132 0 641100 -3018.2132 -3018.2132 2.5934365 4.4972654 1.8606204 1.4224236 -3018.2132 0 641200 -3018.2132 -3018.2132 1.0461 0.71247943 -0.16393485 2.5897554 -3018.2132 0 641300 -3018.2132 -3018.2132 1.2811596 1.0766483 1.30258 1.4642504 -3018.2132 0 641400 -3018.2132 -3018.2132 0.41471249 1.0181761 0.28300787 -0.057046556 -3018.2132 0 641500 -3018.2132 -3018.2132 0.060375201 0.056913666 0.073078629 0.051133309 -3018.2132 0 641600 -3018.2132 -3018.2132 -2.2104905e-06 -1.2035058e-06 -2.5481612e-05 2.0053646e-05 -3018.2132 0 641700 -3018.2132 -3018.2132 -2.8401528e-06 -4.3763812e-06 -7.8239525e-07 -3.3616819e-06 -3018.2132 0 641800 -3018.2132 -3018.2132 -1.0121547e-08 -2.9430234e-08 -9.5420414e-09 8.6076337e-09 -3018.2132 0 641832 -3018.2132 -3018.2132 -3.8494827e-08 -3.9833997e-08 -4.1950186e-08 -3.3700296e-08 -3018.2132 0 Loop time of 3.80208 on 1 procs for 1038 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.19939813 -3018.21315378 -3018.21315378 Force two-norm initial, final = 8.08786 7.00975e-11 Force max component initial, final = 7.61394 3.98817e-11 Final line search alpha, max atom move = 1 3.98817e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9628 | 2.9628 | 2.9628 | 0.0 | 77.93 Neigh | 0.35832 | 0.35832 | 0.35832 | 0.0 | 9.42 Comm | 0.1246 | 0.1246 | 0.1246 | 0.0 | 3.28 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.03 Other | | 0.3549 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 149 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641832 -3018.9205 -3018.9205 -3906.0764 1579.914 -1504.9534 -11793.19 -3018.9205 0 641900 -3018.9502 -3018.9502 -631.84163 -1569.3884 -183.05171 -143.08474 -3018.9502 0 642000 -3018.9509 -3018.9509 -121.62117 -34.17813 -63.375932 -267.30944 -3018.9509 0 642100 -3018.9509 -3018.9509 23.535576 46.700247 90.680761 -66.774281 -3018.9509 0 642200 -3018.9509 -3018.9509 -0.98812464 -1.3763088 -0.94796642 -0.64009867 -3018.9509 0 642300 -3018.9509 -3018.9509 0.72427743 1.861475 0.20947838 0.1018789 -3018.9509 0 642400 -3018.9509 -3018.9509 0.43786093 0.48811515 0.02492294 0.8005447 -3018.9509 0 642500 -3018.9509 -3018.9509 0.27351038 0.094841597 0.37722257 0.34846696 -3018.9509 0 642600 -3018.9509 -3018.9509 0.042789465 0.039367923 0.12507282 -0.036072344 -3018.9509 0 642700 -3018.9509 -3018.9509 0.00055701427 0.0012105659 -0.00013685569 0.00059733254 -3018.9509 0 642748 -3018.9509 -3018.9509 6.5974483e-05 5.1234127e-05 0.00015881936 -1.2130034e-05 -3018.9509 0 Loop time of 3.48061 on 1 procs for 916 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 = -3018.92054203 -3018.95089925 -3018.95089925 Force two-norm initial, final = 11.8736 1.6134e-07 Force max component initial, final = 11.2115 1.50958e-07 Final line search alpha, max atom move = 1 1.50958e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5789 | 2.5789 | 2.5789 | 0.0 | 74.09 Neigh | 0.42935 | 0.42935 | 0.42935 | 0.0 | 12.34 Comm | 0.096161 | 0.096161 | 0.096161 | 0.0 | 2.76 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.03 Other | | 0.3749 | | | 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: 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 = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642748 -3019.8751 -3019.8751 -5074.0946 1917.8048 -1946.7256 -15193.363 -3019.8751 0 642800 -3019.9253 -3019.9253 207.16858 563.12145 -6.6357621 65.020037 -3019.9253 0 642900 -3019.9269 -3019.9269 90.169386 224.4741 -29.567405 75.601461 -3019.9269 0 643000 -3019.9269 -3019.9269 3.3338052 3.5732833 3.9318336 2.4962987 -3019.9269 0 643100 -3019.9269 -3019.9269 -0.35836189 -4.8134862 0.36892994 3.3694706 -3019.9269 0 643200 -3019.9269 -3019.9269 -1.8821455 -2.872364 -0.43609813 -2.3379743 -3019.9269 0 643300 -3019.9269 -3019.9269 -0.014465958 -0.097373978 0.12730733 -0.073331227 -3019.9269 0 643400 -3019.9269 -3019.9269 -0.0019176494 -0.0040415715 -0.00054397772 -0.0011673989 -3019.9269 0 643500 -3019.9269 -3019.9269 -2.5354489e-07 3.2188174e-06 -4.1308483e-06 1.5139618e-07 -3019.9269 0 643553 -3019.9269 -3019.9269 5.7623702e-08 4.4146698e-08 2.3048391e-08 1.0567602e-07 -3019.9269 0 Loop time of 3.42524 on 1 procs for 805 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 = -3019.87508228 -3019.92693626 -3019.92693626 Force two-norm initial, final = 15.2937 2.48562e-10 Force max component initial, final = 14.4411 1.00445e-10 Final line search alpha, max atom move = 1 1.00445e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2924 | 2.2924 | 2.2924 | 0.0 | 66.93 Neigh | 0.60851 | 0.60851 | 0.60851 | 0.0 | 17.77 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 3.07 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.03 Other | | 0.4181 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 643553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643553 -3021.0487 -3021.0487 -6057.5116 2479.3835 -2385.2933 -18266.625 -3021.0487 0 643600 -3021.1206 -3021.1206 -1553.3016 -2483.1442 -1261.7383 -915.02242 -3021.1206 0 643700 -3021.1249 -3021.1249 30.215439 34.249334 27.985595 28.411388 -3021.1249 0 643800 -3021.1249 -3021.1249 -6.8315701 -7.0624514 -11.557314 -1.874945 -3021.1249 0 643900 -3021.1249 -3021.1249 1.5377009 41.861872 -64.839947 27.591177 -3021.1249 0 644000 -3021.1249 -3021.1249 -0.29491198 -1.5170359 -2.9278433 3.5601433 -3021.1249 0 644100 -3021.1249 -3021.1249 2.2771535 1.2924763 1.9657998 3.5731845 -3021.1249 0 644200 -3021.1249 -3021.1249 0.59907259 0.071522034 0.42754975 1.298146 -3021.1249 0 644300 -3021.1249 -3021.1249 0.17904646 0.18640298 0.17288481 0.17785159 -3021.1249 0 644400 -3021.1249 -3021.1249 0.00084649908 0.0010828924 0.00070112394 0.00075548091 -3021.1249 0 644500 -3021.1249 -3021.1249 1.1309476e-06 8.2541037e-06 -7.638945e-06 2.7776841e-06 -3021.1249 0 644568 -3021.1249 -3021.1249 1.3136068e-07 1.8340406e-07 5.6038832e-07 -3.4971035e-07 -3021.1249 0 Loop time of 3.78711 on 1 procs for 1015 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 = -3021.04869922 -3021.12491831 -3021.12491831 Force two-norm initial, final = 18.4136 6.71313e-10 Force max component initial, final = 17.3576 5.32353e-10 Final line search alpha, max atom move = 1 5.32353e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6435 | 2.6435 | 2.6435 | 0.0 | 69.80 Neigh | 0.55066 | 0.55066 | 0.55066 | 0.0 | 14.54 Comm | 0.16433 | 0.16433 | 0.16433 | 0.0 | 4.34 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.016802 | 0.016802 | 0.016802 | 0.0 | 0.44 Other | | 0.4115 | | | 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: 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 = 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 : 644568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644568 -3022.4072 -3022.4072 -6890.7388 2844.1853 -2898.3036 -20618.098 -3022.4072 0 644600 -3022.4975 -3022.4975 -754.77343 -1105.8165 -695.61847 -462.88537 -3022.4975 0 644700 -3022.5062 -3022.5062 -119.11753 392.33383 -171.69839 -577.98804 -3022.5062 0 644800 -3022.5064 -3022.5064 -13.030797 100.71871 -35.373072 -104.43803 -3022.5064 0 644900 -3022.5064 -3022.5064 -10.662853 -4.0432765 -11.828239 -16.117042 -3022.5064 0 645000 -3022.5064 -3022.5064 -0.55416719 -0.85889671 1.5044906 -2.3080954 -3022.5064 0 645100 -3022.5064 -3022.5064 -5.8689663 -10.015872 2.7081191 -10.299146 -3022.5064 0 645200 -3022.5064 -3022.5064 0.64093691 1.7117671 -0.38614556 0.5971892 -3022.5064 0 645300 -3022.5064 -3022.5064 -0.034150586 -0.061803141 0.017517507 -0.058166125 -3022.5064 0 645400 -3022.5064 -3022.5064 -0.00038427185 -0.0013588186 0.00017335721 3.2645859e-05 -3022.5064 0 645426 -3022.5064 -3022.5064 1.185804e-05 6.8255798e-05 0.00015047973 -0.00018316141 -3022.5064 0 Loop time of 2.9276 on 1 procs for 858 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 = -3022.40723532 -3022.50636676 -3022.50636676 Force two-norm initial, final = 20.8206 4.78244e-07 Force max component initial, final = 19.5859 1.73999e-07 Final line search alpha, max atom move = 1 1.73999e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9742 | 1.9742 | 1.9742 | 0.0 | 67.43 Neigh | 0.52241 | 0.52241 | 0.52241 | 0.0 | 17.84 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 4.22 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.03 Other | | 0.3064 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 278 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 : 645426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645426 -3023.884 -3023.884 -7474.3171 2973.4454 -3358.154 -22038.243 -3023.884 0 645500 -3023.9957 -3023.9957 176.67213 275.83539 177.37543 76.805558 -3023.9957 0 645600 -3023.9977 -3023.9977 -25.911977 -21.704694 -42.075187 -13.95605 -3023.9977 0 645700 -3023.9977 -3023.9977 -5.1267754 -2.0607424 -2.6844954 -10.635088 -3023.9977 0 645800 -3023.9977 -3023.9977 0.78102124 0.79010248 0.80010377 0.75285747 -3023.9977 0 645900 -3023.9977 -3023.9977 -0.64413772 -0.976642 -0.33592682 -0.61984435 -3023.9977 0 646000 -3023.9977 -3023.9977 0.03999593 -0.049920324 0.15020173 0.019706381 -3023.9977 0 646100 -3023.9977 -3023.9977 0.00046857218 -0.0087154624 0.0057580545 0.0043631244 -3023.9977 0 646200 -3023.9977 -3023.9977 -4.3802193e-06 -7.7591632e-06 -3.4950778e-06 -1.8864168e-06 -3023.9977 0 646262 -3023.9977 -3023.9977 -2.1509172e-08 -2.77309e-08 -4.2721733e-08 5.9251183e-09 -3023.9977 0 Loop time of 3.43337 on 1 procs for 836 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 = -3023.88404688 -3023.99772655 -3023.99772655 Force two-norm initial, final = 22.2719 1.26694e-10 Force max component initial, final = 20.9275 4.05563e-11 Final line search alpha, max atom move = 1 4.05563e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4282 | 2.4282 | 2.4282 | 0.0 | 70.72 Neigh | 0.53366 | 0.53366 | 0.53366 | 0.0 | 15.54 Comm | 0.16949 | 0.16949 | 0.16949 | 0.0 | 4.94 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.03 Other | | 0.3008 | | | 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: 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 = 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 : 646262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646262 -3025.3545 -3025.3545 -7147.91 3246.441 -3551.956 -21138.215 -3025.3545 0 646300 -3025.4562 -3025.4562 -522.74421 -1450.0974 322.06778 -440.20297 -3025.4562 0 646400 -3025.4622 -3025.4622 99.890982 189.23656 192.04369 -81.6073 -3025.4622 0 646500 -3025.4623 -3025.4623 9.6125193 39.716827 -30.389671 19.510402 -3025.4623 0 646600 -3025.4623 -3025.4623 -14.898296 -33.295702 -16.412062 5.0128759 -3025.4623 0 646700 -3025.4623 -3025.4623 0.15973751 -0.5681016 0.46601521 0.58129893 -3025.4623 0 646800 -3025.4623 -3025.4623 -0.29178088 -0.17638234 -0.61855371 -0.08040659 -3025.4623 0 646900 -3025.4623 -3025.4623 -0.11056094 -0.14248908 -0.23511127 0.045917527 -3025.4623 0 647000 -3025.4623 -3025.4623 -0.0045498306 -0.0050594221 -0.0047676666 -0.0038224032 -3025.4623 0 647100 -3025.4623 -3025.4623 3.2926123e-05 2.6618473e-05 4.6621195e-05 2.5538702e-05 -3025.4623 0 647164 -3025.4623 -3025.4623 1.7640938e-07 3.2319769e-08 1.5382741e-07 3.4308095e-07 -3025.4623 0 Loop time of 3.18103 on 1 procs for 902 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.35453086 -3025.46228836 -3025.46228836 Force two-norm initial, final = 21.4891 3.81905e-10 Force max component initial, final = 20.0654 3.2569e-10 Final line search alpha, max atom move = 1 3.2569e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3237 | 2.3237 | 2.3237 | 0.0 | 73.05 Neigh | 0.47719 | 0.47719 | 0.47719 | 0.0 | 15.00 Comm | 0.16256 | 0.16256 | 0.16256 | 0.0 | 5.11 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.03 Other | | 0.2163 | | | 6.80 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: 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 = 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 : 647164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647164 -3026.6162 -3026.6162 -6132.4785 3180.4764 -3578.0681 -17999.844 -3026.6162 0 647200 -3026.6887 -3026.6887 -485.79059 1542.8567 -269.98233 -2730.2461 -3026.6887 0 647300 -3026.6931 -3026.6931 -0.45659444 -91.533923 138.86634 -48.702197 -3026.6931 0 647400 -3026.6932 -3026.6932 -27.777339 -33.81624 -25.008925 -24.506851 -3026.6932 0 647500 -3026.6932 -3026.6932 -11.470908 -4.2736976 -19.110148 -11.028879 -3026.6932 0 647600 -3026.6932 -3026.6932 -3.3469304 -0.4159934 -1.3300074 -8.2947905 -3026.6932 0 647700 -3026.6932 -3026.6932 -0.052679531 -0.12901857 -0.023742059 -0.0052779644 -3026.6932 0 647800 -3026.6932 -3026.6932 0.0098886793 0.012401769 -0.0024450129 0.019709282 -3026.6932 0 647900 -3026.6932 -3026.6932 0.00017288379 0.00017885458 0.00017150999 0.00016828682 -3026.6932 0 647985 -3026.6932 -3026.6932 3.1726861e-07 2.6659569e-07 1.1807691e-06 -4.9555894e-07 -3026.6932 0 Loop time of 3.07451 on 1 procs for 821 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 = -3026.61623703 -3026.69323097 -3026.69323097 Force two-norm initial, final = 18.4387 1.33562e-09 Force max component initial, final = 17.0804 1.12024e-09 Final line search alpha, max atom move = 1 1.12024e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1096 | 2.1096 | 2.1096 | 0.0 | 68.61 Neigh | 0.60133 | 0.60133 | 0.60133 | 0.0 | 19.56 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 3.91 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.03 Other | | 0.2424 | | | 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: 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 = 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 : 647985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647985 -3027.4017 -3027.4017 -3680.001 3102.395 -3278.4746 -10863.923 -3027.4017 0 648000 -3027.4261 -3027.4261 -44.104181 -1285.3269 1342.4236 -189.40922 -3027.4261 0 648100 -3027.4301 -3027.4301 -52.208307 -217.99345 -14.941686 76.310218 -3027.4301 0 648200 -3027.4301 -3027.4301 -37.10513 24.34808 -68.323418 -67.340052 -3027.4301 0 648300 -3027.4301 -3027.4301 0.52073871 -1.9764413 -3.2261001 6.7647575 -3027.4301 0 648400 -3027.4301 -3027.4301 0.2334413 0.47899996 -0.11582834 0.33715228 -3027.4301 0 648500 -3027.4301 -3027.4301 -0.65692208 -0.19834552 -0.92099292 -0.8514278 -3027.4301 0 648600 -3027.4301 -3027.4301 0.32056069 0.36842988 0.4887668 0.10448538 -3027.4301 0 648700 -3027.4301 -3027.4301 -0.20954488 -0.051149315 -0.13475108 -0.44273423 -3027.4301 0 648800 -3027.4301 -3027.4301 -0.00068775393 0.0053809618 -0.01140224 0.0039580168 -3027.4301 0 648900 -3027.4301 -3027.4301 -4.1695448e-05 -3.5709082e-05 -1.2708237e-05 -7.6669025e-05 -3027.4301 0 649000 -3027.4301 -3027.4301 -1.7338711e-08 -7.1275908e-08 1.3693785e-08 5.5659901e-09 -3027.4301 0 649063 -3027.4301 -3027.4301 -8.5746572e-08 -8.6284775e-08 -1.8887034e-07 1.7915404e-08 -3027.4301 0 Loop time of 4.65379 on 1 procs for 1078 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.4017023 -3027.43013724 -3027.43013724 Force two-norm initial, final = 11.6197 2.72815e-10 Force max component initial, final = 10.306 1.7916e-10 Final line search alpha, max atom move = 1 1.7916e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3139 | 3.3139 | 3.3139 | 0.0 | 71.21 Neigh | 0.58618 | 0.58618 | 0.58618 | 0.0 | 12.60 Comm | 0.18445 | 0.18445 | 0.18445 | 0.0 | 3.96 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.03 Other | | 0.5677 | | | 12.20 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 = 221 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649063 -3027.4457 -3027.4457 -51.668673 2792.5575 -2566.6968 -380.86676 -3027.4457 0 649100 -3027.4459 -3027.4459 -5.9638602 -20.640652 11.151629 -8.4025578 -3027.4459 0 649200 -3027.4459 -3027.4459 9.9140295 22.08259 8.5748821 -0.91538367 -3027.4459 0 649300 -3027.4459 -3027.4459 -0.13716663 -0.3193731 -0.093990948 0.001864161 -3027.4459 0 649400 -3027.4459 -3027.4459 0.47847184 0.5743287 0.46550945 0.39557738 -3027.4459 0 649425 -3027.4459 -3027.4459 0.035651776 -0.073299594 -0.0027204495 0.18297537 -3027.4459 0 Loop time of 1.14767 on 1 procs for 362 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 = -3027.44565894 -3027.44591474 -3027.44591474 Force two-norm initial, final = 3.61793 0.000202514 Force max component initial, final = 2.64872 0.000173552 Final line search alpha, max atom move = 1 0.000173552 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90173 | 0.90173 | 0.90173 | 0.0 | 78.57 Neigh | 0.10723 | 0.10723 | 0.10723 | 0.0 | 9.34 Comm | 0.034776 | 0.034776 | 0.034776 | 0.0 | 3.03 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.04 Other | | 0.1034 | | | 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: 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 = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649425 -3026.644 -3026.644 4188.0971 2012.3766 -1301.3886 11853.303 -3026.644 0 649500 -3026.674 -3026.674 -101.73637 -310.55289 -13.566237 18.910026 -3026.674 0 649600 -3026.6746 -3026.6746 -7.4197038 -6.1624517 -14.262863 -1.8337971 -3026.6746 0 649700 -3026.6746 -3026.6746 -33.75825 -43.017872 -52.89677 -5.3601103 -3026.6746 0 649800 -3026.6746 -3026.6746 -2.8831158 -0.66746908 -6.8650057 -1.1168727 -3026.6746 0 649900 -3026.6746 -3026.6746 -1.1979941 3.5777086 -4.560508 -2.611183 -3026.6746 0 650000 -3026.6746 -3026.6746 0.38253107 0.60494945 0.6563703 -0.11372653 -3026.6746 0 650100 -3026.6746 -3026.6746 -0.0079663664 0.062041917 -0.13041026 0.044469247 -3026.6746 0 650158 -3026.6746 -3026.6746 -0.048875467 0.034910553 0.029416643 -0.2109536 -3026.6746 0 Loop time of 2.80249 on 1 procs for 733 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.64399269 -3026.67456153 -3026.67456153 Force two-norm initial, final = 12.0073 0.000205285 Force max component initial, final = 11.2427 0.000200079 Final line search alpha, max atom move = 1 0.000200079 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0758 | 2.0758 | 2.0758 | 0.0 | 74.07 Neigh | 0.30469 | 0.30469 | 0.30469 | 0.0 | 10.87 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 4.24 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.016964 | 0.016964 | 0.016964 | 0.0 | 0.61 Other | | 0.286 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650158 -3025.1467 -3025.1467 7916.8142 1083.7227 -244.91549 22911.635 -3025.1467 0 650200 -3025.2499 -3025.2499 -2199.4736 -4429.8903 -720.30875 -1448.2218 -3025.2499 0 650300 -3025.2552 -3025.2552 8.6581192 18.792252 -26.437988 33.620094 -3025.2552 0 650400 -3025.2553 -3025.2553 -4.5905087 0.45199517 -17.311864 3.0883423 -3025.2553 0 650500 -3025.2553 -3025.2553 -5.6723079 -13.496968 4.592377 -8.1123329 -3025.2553 0 650600 -3025.2553 -3025.2553 0.80707911 2.6647099 -2.7289447 2.4854722 -3025.2553 0 650700 -3025.2553 -3025.2553 -0.44355933 1.1628682 -2.3160691 -0.1774771 -3025.2553 0 650800 -3025.2553 -3025.2553 0.077148563 0.20735149 0.21214984 -0.18805564 -3025.2553 0 650900 -3025.2553 -3025.2553 0.021834661 0.038575112 0.053391732 -0.026462862 -3025.2553 0 650958 -3025.2553 -3025.2553 0.0045883304 0.0036079747 0.0033789006 0.0067781159 -3025.2553 0 Loop time of 3.41287 on 1 procs for 800 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.14667583 -3025.25527158 -3025.25527158 Force two-norm initial, final = 22.8127 7.97313e-06 Force max component initial, final = 21.7352 6.42964e-06 Final line search alpha, max atom move = 1 6.42964e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3965 | 2.3965 | 2.3965 | 0.0 | 70.22 Neigh | 0.50658 | 0.50658 | 0.50658 | 0.0 | 14.84 Comm | 0.093578 | 0.093578 | 0.093578 | 0.0 | 2.74 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.03 Other | | 0.415 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650958 -3023.2689 -3023.2689 10356.81 -248.15753 693.14426 30625.444 -3023.2689 0 651000 -3023.4435 -3023.4435 1489.1823 1241.501 1849.4316 1376.6143 -3023.4435 0 651100 -3023.4513 -3023.4513 -70.78159 -41.246403 -38.095577 -133.00279 -3023.4513 0 651200 -3023.4516 -3023.4516 -43.479679 -3.6556961 -32.366628 -94.416712 -3023.4516 0 651300 -3023.4516 -3023.4516 -4.7528985 -11.690725 17.986848 -20.554819 -3023.4516 0 651400 -3023.4516 -3023.4516 -5.9218546 -11.465735 5.0802401 -11.380068 -3023.4516 0 651500 -3023.4516 -3023.4516 -5.0519215 -3.9086723 -7.0330641 -4.2140281 -3023.4516 0 651600 -3023.4516 -3023.4516 -0.30925595 0.10709583 -0.18963987 -0.84522381 -3023.4516 0 651700 -3023.4516 -3023.4516 -0.0038681749 -0.0051683268 -0.0062640165 -0.00017218133 -3023.4516 0 651800 -3023.4516 -3023.4516 -2.0359274e-07 -1.166386e-05 1.2677091e-05 -1.6240093e-06 -3023.4516 0 651857 -3023.4516 -3023.4516 -1.1488064e-07 -3.2220036e-07 1.4058766e-07 -1.6302921e-07 -3023.4516 0 Loop time of 4.2759 on 1 procs for 899 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.26886532 -3023.45158834 -3023.45158834 Force two-norm initial, final = 30.4348 3.69875e-10 Force max component initial, final = 29.0625 3.05928e-10 Final line search alpha, max atom move = 1 3.05928e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.648 | 2.648 | 2.648 | 0.0 | 61.93 Neigh | 1.012 | 1.012 | 1.012 | 0.0 | 23.67 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 3.86 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.03 Other | | 0.4496 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 651857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651857 -3021.2988 -3021.2988 11433.273 -866.20229 1195.8735 33970.148 -3021.2988 0 651900 -3021.5087 -3021.5087 -12.621643 344.25326 3991.815 -4373.9332 -3021.5087 0 652000 -3021.5166 -3021.5166 -92.961172 273.37261 -273.45493 -278.8012 -3021.5166 0 652100 -3021.5168 -3021.5168 -6.0586631 -13.599489 -10.304285 5.7277852 -3021.5168 0 652200 -3021.5168 -3021.5168 -11.858817 -15.177677 -30.090764 9.6919892 -3021.5168 0 652300 -3021.5168 -3021.5168 -0.46850209 0.99338223 -1.5173481 -0.88154036 -3021.5168 0 652400 -3021.5168 -3021.5168 -0.058106898 0.049972078 -0.10296209 -0.12133069 -3021.5168 0 652500 -3021.5168 -3021.5168 -0.010891781 -0.0033762355 -0.005570834 -0.023728273 -3021.5168 0 652600 -3021.5168 -3021.5168 0.00042119403 -0.010706447 -0.0050283378 0.016998367 -3021.5168 0 652700 -3021.5168 -3021.5168 2.2430147e-07 -1.7199099e-07 -1.0809235e-06 1.9258188e-06 -3021.5168 0 652716 -3021.5168 -3021.5168 6.4847372e-07 6.2020172e-07 7.4444744e-07 5.80772e-07 -3021.5168 0 Loop time of 3.80345 on 1 procs for 859 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.2988034 -3021.51677946 -3021.51677946 Force two-norm initial, final = 33.759 1.72631e-09 Force max component initial, final = 32.2504 7.07063e-10 Final line search alpha, max atom move = 1 7.07063e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5978 | 2.5978 | 2.5978 | 0.0 | 68.30 Neigh | 0.73203 | 0.73203 | 0.73203 | 0.0 | 19.25 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 4.35 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Other | | 0.3067 | | | 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: 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 = 248 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652716 -3019.419 -3019.419 11187.004 -1635.8515 1385.9516 33810.911 -3019.419 0 652800 -3019.6289 -3019.6289 -449.85126 -642.56007 -1352.2189 645.2252 -3019.6289 0 652900 -3019.6314 -3019.6314 19.493817 -2.6534573 44.381953 16.752955 -3019.6314 0 653000 -3019.6316 -3019.6316 -47.828071 -41.45789 -129.235 27.208678 -3019.6316 0 653100 -3019.6316 -3019.6316 -2.9677396 -7.3646194 -6.0439882 4.5053887 -3019.6316 0 653200 -3019.6316 -3019.6316 -0.49730708 0.34520411 -0.68677695 -1.1503484 -3019.6316 0 653300 -3019.6316 -3019.6316 -0.0097137753 -0.012729925 0.062386919 -0.07879832 -3019.6316 0 653400 -3019.6316 -3019.6316 -0.0038078286 -0.0017577831 -0.0049610889 -0.0047046138 -3019.6316 0 653500 -3019.6316 -3019.6316 -2.0383329e-05 -1.8677174e-05 -1.2872437e-05 -2.9600376e-05 -3019.6316 0 653600 -3019.6316 -3019.6316 3.3406707e-08 -5.1013833e-08 -2.0894223e-07 3.6017618e-07 -3019.6316 0 653670 -3019.6316 -3019.6316 1.7209371e-08 1.6606544e-08 -2.7926812e-08 6.2948382e-08 -3019.6316 0 Loop time of 3.61662 on 1 procs for 954 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.41899037 -3019.63164996 -3019.63164996 Force two-norm initial, final = 33.6182 8.88647e-11 Force max component initial, final = 32.1149 5.97878e-11 Final line search alpha, max atom move = 1 5.97878e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5433 | 2.5433 | 2.5433 | 0.0 | 70.32 Neigh | 0.51703 | 0.51703 | 0.51703 | 0.0 | 14.30 Comm | 0.19858 | 0.19858 | 0.19858 | 0.0 | 5.49 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.03 Other | | 0.3564 | | | 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: 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 = 234 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653670 -3018.9118 -3018.9118 3910.2137 910.30369 -1059.452 11879.79 -3018.9118 0 653700 -3018.9376 -3018.9376 148.80251 493.7573 -17.416749 -29.933012 -3018.9376 0 653800 -3018.9399 -3018.9399 134.64689 89.887827 175.16762 138.88521 -3018.9399 0 653900 -3018.9399 -3018.9399 15.800992 21.939337 10.517456 14.946183 -3018.9399 0 654000 -3018.9399 -3018.9399 -2.7621003 -0.82486941 -10.415467 2.9540354 -3018.9399 0 654100 -3018.9399 -3018.9399 -0.82467803 -0.77473432 -0.71265987 -0.9866399 -3018.9399 0 654162 -3018.9399 -3018.9399 -0.31883241 -0.17580127 -0.70059473 -0.080101246 -3018.9399 0 Loop time of 1.81187 on 1 procs for 492 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 = -3018.91175475 -3018.93990108 -3018.93990108 Force two-norm initial, final = 11.8582 0.00093988 Force max component initial, final = 11.2894 0.000665918 Final line search alpha, max atom move = 1 0.000665918 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 62.36 Neigh | 0.5042 | 0.5042 | 0.5042 | 0.0 | 27.83 Comm | 0.074245 | 0.074245 | 0.074245 | 0.0 | 4.10 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.03 Other | | 0.1028 | | | 5.67 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 204 Dangerous builds = 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 : 654162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654162 -3017.0133 -3017.0133 10576.571 -1742.6915 1108.1921 32364.214 -3017.0133 0 654200 -3017.1938 -3017.1938 1178.7275 207.62338 740.64185 2587.9173 -3017.1938 0 654300 -3017.2034 -3017.2034 -56.409417 -15.681905 -3.8137185 -149.73263 -3017.2034 0 654400 -3017.2035 -3017.2035 -11.977843 -27.139835 -13.436643 4.6429485 -3017.2035 0 654500 -3017.2035 -3017.2035 -0.37988057 -0.27061861 -28.429863 27.56084 -3017.2035 0 654600 -3017.2035 -3017.2035 -1.4119111 -5.8058752 1.7615311 -0.19138917 -3017.2035 0 654700 -3017.2035 -3017.2035 0.43180674 -0.77135006 1.0382963 1.028474 -3017.2035 0 654800 -3017.2035 -3017.2035 -0.10025919 -0.19475033 -0.18753696 0.081509707 -3017.2035 0 654818 -3017.2035 -3017.2035 -0.31611328 -0.67613985 -0.53011624 0.25791624 -3017.2035 0 Loop time of 2.74014 on 1 procs for 656 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.01330644 -3017.203529 -3017.203529 Force two-norm initial, final = 32.1335 0.0010108 Force max component initial, final = 30.7616 0.00064303 Final line search alpha, max atom move = 1 0.00064303 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7107 | 1.7107 | 1.7107 | 0.0 | 62.43 Neigh | 0.71556 | 0.71556 | 0.71556 | 0.0 | 26.11 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 4.07 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.03 Other | | 0.2013 | | | 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: 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 = 299 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 : 654818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654818 -3015.554 -3015.554 9016.6787 -2036.4096 938.88777 28147.558 -3015.554 0 654900 -3015.6983 -3015.6983 -9.2833014 236.60797 792.08552 -1056.5434 -3015.6983 0 655000 -3015.6996 -3015.6996 -63.691506 -7.3045932 -49.966073 -133.80385 -3015.6996 0 655100 -3015.6997 -3015.6997 -4.0031471 1.8426987 24.177608 -38.029748 -3015.6997 0 655200 -3015.6997 -3015.6997 -12.935165 -27.864401 -8.0702286 -2.8708668 -3015.6997 0 655300 -3015.6997 -3015.6997 1.6703722 1.9448084 2.0290498 1.0372584 -3015.6997 0 655400 -3015.6997 -3015.6997 1.0065479 0.54691118 2.9710192 -0.49828672 -3015.6997 0 655500 -3015.6997 -3015.6997 -0.30390271 -1.0886412 -0.70341624 0.88034937 -3015.6997 0 655600 -3015.6997 -3015.6997 0.028453576 0.020537708 0.033454169 0.031368853 -3015.6997 0 655657 -3015.6997 -3015.6997 -0.0028494437 0.010120773 -0.006895095 -0.011774009 -3015.6997 0 Loop time of 3.68772 on 1 procs for 839 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 = -3015.55401462 -3015.69967493 -3015.69967493 Force two-norm initial, final = 27.981 1.93709e-05 Force max component initial, final = 26.767 1.11964e-05 Final line search alpha, max atom move = 1 1.11964e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.725 | 2.725 | 2.725 | 0.0 | 73.89 Neigh | 0.53994 | 0.53994 | 0.53994 | 0.0 | 14.64 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 4.31 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.03 Other | | 0.2624 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 655657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655657 -3014.3342 -3014.3342 7520.9551 -2008.3505 847.60767 23723.608 -3014.3342 0 655700 -3014.4324 -3014.4324 -580.49284 -319.50576 -133.62876 -1288.344 -3014.4324 0 655800 -3014.4389 -3014.4389 2.0959485 11.906476 22.205735 -27.824365 -3014.4389 0 655900 -3014.439 -3014.439 17.72938 -36.383273 20.655933 68.915479 -3014.439 0 656000 -3014.439 -3014.439 -0.33260599 13.045851 -8.1388564 -5.9048125 -3014.439 0 656100 -3014.439 -3014.439 -1.3146011 -0.36532282 -2.5195632 -1.0589171 -3014.439 0 656200 -3014.439 -3014.439 3.1418781 4.0351606 5.611553 -0.22107936 -3014.439 0 656300 -3014.439 -3014.439 0.40428079 0.80532591 0.68118713 -0.27367067 -3014.439 0 656314 -3014.439 -3014.439 1.0420855 0.86275978 0.8213652 1.4421317 -3014.439 0 Loop time of 2.82047 on 1 procs for 657 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.33418406 -3014.43896079 -3014.43896079 Force two-norm initial, final = 23.6016 0.00196999 Force max component initial, final = 22.5698 0.00137199 Final line search alpha, max atom move = 1 0.00137199 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9543 | 1.9543 | 1.9543 | 0.0 | 69.29 Neigh | 0.47894 | 0.47894 | 0.47894 | 0.0 | 16.98 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 4.30 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.03 Other | | 0.2649 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 178 Dangerous builds = 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 : 656314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656314 -3013.3517 -3013.3517 6065.1107 -1779.5837 753.95104 19220.965 -3013.3517 0 656400 -3013.4206 -3013.4206 -177.60376 -1984.2933 906.32844 545.15359 -3013.4206 0 656500 -3013.4212 -3013.4212 12.864638 0.53405479 22.953957 15.105902 -3013.4212 0 656600 -3013.4212 -3013.4212 1.4416016 0.72791711 2.1610173 1.4358702 -3013.4212 0 656700 -3013.4212 -3013.4212 12.960486 3.9973256 36.953422 -2.0692902 -3013.4212 0 656800 -3013.4212 -3013.4212 0.0042072544 0.95704951 -0.68565921 -0.25876854 -3013.4212 0 656900 -3013.4212 -3013.4212 0.21797382 -0.11989624 0.18006236 0.59375535 -3013.4212 0 657000 -3013.4212 -3013.4212 -0.0041232884 -0.0035888515 -0.0018322422 -0.0069487716 -3013.4212 0 657061 -3013.4212 -3013.4212 0.0002396495 0.0046680502 -0.0049366327 0.00098753103 -3013.4212 0 Loop time of 2.78138 on 1 procs for 747 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 = -3013.35169322 -3013.42120092 -3013.42120092 Force two-norm initial, final = 19.1314 6.56954e-06 Force max component initial, final = 18.293 4.69961e-06 Final line search alpha, max atom move = 1 4.69961e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8949 | 1.8949 | 1.8949 | 0.0 | 68.13 Neigh | 0.50712 | 0.50712 | 0.50712 | 0.0 | 18.23 Comm | 0.09969 | 0.09969 | 0.09969 | 0.0 | 3.58 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.03 Other | | 0.2787 | | | 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: 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 = 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 : 657061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657061 -3012.5985 -3012.5985 4643.1185 -1417.6735 538.07709 14808.952 -3012.5985 0 657100 -3012.638 -3012.638 269.06659 372.08889 221.06147 214.04942 -3012.638 0 657200 -3012.6401 -3012.6401 63.197173 101.31902 129.26687 -40.994371 -3012.6401 0 657300 -3012.6401 -3012.6401 45.963904 22.816248 92.065897 23.009566 -3012.6401 0 657400 -3012.6401 -3012.6401 -0.57179387 0.13673155 -0.31262555 -1.5394876 -3012.6401 0 657500 -3012.6401 -3012.6401 -1.8738974 -0.5344501 -3.3806812 -1.7065608 -3012.6401 0 657600 -3012.6401 -3012.6401 0.016056781 -0.039100379 -0.032354822 0.11962554 -3012.6401 0 657700 -3012.6401 -3012.6401 0.043033229 0.17346887 0.044340386 -0.088709567 -3012.6401 0 657800 -3012.6401 -3012.6401 -0.003859218 0.00043619997 -0.0078283778 -0.0041854761 -3012.6401 0 657882 -3012.6401 -3012.6401 -0.0052143364 -0.0078825579 -0.0080085063 0.00024805501 -3012.6401 0 Loop time of 3.40304 on 1 procs for 821 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.59854018 -3012.6401055 -3012.6401055 Force two-norm initial, final = 14.7347 1.19812e-05 Force max component initial, final = 14.0984 7.62593e-06 Final line search alpha, max atom move = 1 7.62593e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2731 | 2.2731 | 2.2731 | 0.0 | 66.80 Neigh | 0.5191 | 0.5191 | 0.5191 | 0.0 | 15.25 Comm | 0.22415 | 0.22415 | 0.22415 | 0.0 | 6.59 Output | 0.015876 | 0.015876 | 0.015876 | 0.0 | 0.47 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.03 Other | | 0.3699 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 657882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657882 -3012.0683 -3012.0683 3219.1447 -1125.4921 354.3179 10428.608 -3012.0683 0 657900 -3012.0863 -3012.0863 175.49083 -932.62524 874.41438 584.68336 -3012.0863 0 658000 -3012.0892 -3012.0892 -34.00901 3.4386913 -64.155317 -41.310405 -3012.0892 0 658100 -3012.0892 -3012.0892 13.770018 14.970958 33.22435 -6.8852525 -3012.0892 0 658200 -3012.0892 -3012.0892 -3.0457574 -4.8390084 -0.56996133 -3.7283025 -3012.0892 0 658300 -3012.0892 -3012.0892 -0.116382 0.57422925 -0.6973051 -0.22607015 -3012.0892 0 658400 -3012.0892 -3012.0892 -0.031906031 -0.012102114 -0.05723963 -0.026376351 -3012.0892 0 658500 -3012.0892 -3012.0892 -0.0001034548 -0.00041566839 0.00039824478 -0.00029294081 -3012.0892 0 658545 -3012.0892 -3012.0892 0.00018853396 -0.0035143398 0.0025972926 0.0014826491 -3012.0892 0 Loop time of 2.75605 on 1 procs for 663 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.0682848 -3012.08920766 -3012.08920766 Force two-norm initial, final = 10.3839 4.44906e-06 Force max component initial, final = 9.93066 3.34718e-06 Final line search alpha, max atom move = 1 3.34718e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8696 | 1.8696 | 1.8696 | 0.0 | 67.83 Neigh | 0.52697 | 0.52697 | 0.52697 | 0.0 | 19.12 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 3.76 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.03 Other | | 0.2549 | | | 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: 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 = 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 : 658545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658545 -3011.7544 -3011.7544 1925.6123 -611.96959 227.39675 6161.4099 -3011.7544 0 658600 -3011.7616 -3011.7616 -123.51047 -385.48694 44.994171 -30.038655 -3011.7616 0 658700 -3011.7618 -3011.7618 29.325891 -30.860569 52.993529 65.844713 -3011.7618 0 658800 -3011.7618 -3011.7618 -5.7962647 4.4023195 -12.923957 -8.8671561 -3011.7618 0 658900 -3011.7618 -3011.7618 -0.70641321 1.005039 -3.2741557 0.14987704 -3011.7618 0 659000 -3011.7618 -3011.7618 -0.29042886 -0.26195912 -0.30244339 -0.30688408 -3011.7618 0 659100 -3011.7618 -3011.7618 -0.0047308611 0.0063770237 -0.0039839889 -0.016585618 -3011.7618 0 659200 -3011.7618 -3011.7618 -0.00012677921 -0.00012313086 0.0022375635 -0.0024947703 -3011.7618 0 659300 -3011.7618 -3011.7618 -0.00020125905 -0.000266582 -0.00030682912 -3.0366043e-05 -3011.7618 0 659400 -3011.7618 -3011.7618 -2.18803e-07 1.2866647e-06 -1.1834585e-06 -7.5961511e-07 -3011.7618 0 659420 -3011.7618 -3011.7618 9.2649951e-09 5.2513071e-08 -1.4332024e-08 -1.0386062e-08 -3011.7618 0 Loop time of 3.64504 on 1 procs for 875 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 = -3011.75441235 -3011.76183702 -3011.76183702 Force two-norm initial, final = 6.12966 8.45113e-11 Force max component initial, final = 5.86824 5.00202e-11 Final line search alpha, max atom move = 1 5.00202e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7405 | 2.7405 | 2.7405 | 0.0 | 75.18 Neigh | 0.36795 | 0.36795 | 0.36795 | 0.0 | 10.09 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 4.07 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.03 Other | | 0.387 | | | 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: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 160 Dangerous builds = 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 : 659420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659420 -3011.6546 -3011.6546 624.40984 -183.31847 86.446791 1970.1012 -3011.6546 0 659500 -3011.6554 -3011.6554 39.524553 -54.676805 94.977392 78.273072 -3011.6554 0 659600 -3011.6554 -3011.6554 -13.581235 -22.550194 2.3536803 -20.547192 -3011.6554 0 659700 -3011.6554 -3011.6554 0.27184167 1.461003 -0.40890481 -0.23657316 -3011.6554 0 659800 -3011.6554 -3011.6554 0.33272695 0.28715779 0.39055019 0.32047288 -3011.6554 0 659812 -3011.6554 -3011.6554 0.14886353 0.28964983 0.22192356 -0.064982789 -3011.6554 0 Loop time of 1.87617 on 1 procs for 392 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.65459334 -3011.65538428 -3011.65538428 Force two-norm initial, final = 1.96238 0.000472094 Force max component initial, final = 1.87657 0.000275908 Final line search alpha, max atom move = 1 0.000275908 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4169 | 1.4169 | 1.4169 | 0.0 | 75.52 Neigh | 0.27835 | 0.27835 | 0.27835 | 0.0 | 14.84 Comm | 0.072302 | 0.072302 | 0.072302 | 0.0 | 3.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.03 Other | | 0.108 | | | 5.76 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: 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 = 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 : 659812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659812 -3011.7666 -3011.7666 -610.50816 247.4313 -75.609603 -2003.3462 -3011.7666 0 659900 -3011.7674 -3011.7674 -6.9696252 -7.8879449 -12.504939 -0.51599218 -3011.7674 0 660000 -3011.7674 -3011.7674 -3.7513914 -1.3388072 -7.3309424 -2.5844246 -3011.7674 0 660100 -3011.7674 -3011.7674 -0.19757837 -0.83572578 0.23256766 0.010423012 -3011.7674 0 660200 -3011.7674 -3011.7674 0.001072526 0.017416608 0.00093233598 -0.015131366 -3011.7674 0 660300 -3011.7674 -3011.7674 -5.2170884e-06 -0.00017695432 0.0023889463 -0.0022276433 -3011.7674 0 660400 -3011.7674 -3011.7674 7.4198074e-06 0.00019915365 -0.00017544918 -1.4450427e-06 -3011.7674 0 660500 -3011.7674 -3011.7674 -1.9119072e-06 -3.0206272e-07 2.7588989e-06 -8.1925578e-06 -3011.7674 0 660550 -3011.7674 -3011.7674 3.3280217e-07 5.5066665e-07 1.5025284e-07 2.9748702e-07 -3011.7674 0 Loop time of 2.95232 on 1 procs for 738 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.76661958 -3011.7674392 -3011.7674392 Force two-norm initial, final = 1.99919 6.21357e-10 Force max component initial, final = 1.9083 5.24521e-10 Final line search alpha, max atom move = 1 5.24521e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2973 | 2.2973 | 2.2973 | 0.0 | 77.81 Neigh | 0.27312 | 0.27312 | 0.27312 | 0.0 | 9.25 Comm | 0.087722 | 0.087722 | 0.087722 | 0.0 | 2.97 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.03 Other | | 0.2931 | | | 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: 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 = 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 : 660550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660550 -3012.0914 -3012.0914 -1815.8557 643.74409 -162.31242 -5928.9989 -3012.0914 0 660600 -3012.0984 -3012.0984 -209.64607 -166.72347 -207.2545 -254.96022 -3012.0984 0 660700 -3012.0987 -3012.0987 -15.85846 -8.8003302 2.3341534 -41.109204 -3012.0987 0 660800 -3012.0987 -3012.0987 2.3980059 1.3016761 3.5655097 2.3268319 -3012.0987 0 660900 -3012.0987 -3012.0987 0.96846628 1.1778201 3.0737443 -1.3461655 -3012.0987 0 661000 -3012.0987 -3012.0987 0.026642327 0.43015932 0.32007432 -0.67030665 -3012.0987 0 661100 -3012.0987 -3012.0987 0.027628251 -0.023343194 0.11305397 -0.0068260242 -3012.0987 0 661200 -3012.0987 -3012.0987 0.036672429 -0.10978001 0.26448622 -0.04468893 -3012.0987 0 661228 -3012.0987 -3012.0987 0.005846004 -0.0026649836 0.011427043 0.0087759532 -3012.0987 0 Loop time of 2.8126 on 1 procs for 678 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.09144532 -3012.09870856 -3012.09870856 Force two-norm initial, final = 5.90305 1.8478e-05 Force max component initial, final = 5.64751 1.08835e-05 Final line search alpha, max atom move = 1 1.08835e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1345 | 2.1345 | 2.1345 | 0.0 | 75.89 Neigh | 0.30092 | 0.30092 | 0.30092 | 0.0 | 10.70 Comm | 0.070925 | 0.070925 | 0.070925 | 0.0 | 2.52 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.03 Other | | 0.3052 | | | 10.85 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: 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 = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661228 -3012.6335 -3012.6335 -3027.0955 1037.219 -326.56783 -9791.9377 -3012.6335 0 661300 -3012.6531 -3012.6531 -133.93222 -183.51478 -97.059296 -121.22259 -3012.6531 0 661400 -3012.6536 -3012.6536 52.736353 23.748251 64.157655 70.303152 -3012.6536 0 661500 -3012.6536 -3012.6536 16.950768 17.98581 55.085064 -22.218569 -3012.6536 0 661600 -3012.6536 -3012.6536 1.9042365 2.8114163 1.1432066 1.7580867 -3012.6536 0 661700 -3012.6536 -3012.6536 0.26755351 -0.077807995 0.71337939 0.16708914 -3012.6536 0 661800 -3012.6536 -3012.6536 -0.31839834 -0.15596776 -0.17679194 -0.62243533 -3012.6536 0 661900 -3012.6536 -3012.6536 0.02624145 0.52295516 -0.70144953 0.25721872 -3012.6536 0 661907 -3012.6536 -3012.6536 0.012923016 0.31731059 -0.28778595 0.0092444042 -3012.6536 0 Loop time of 2.84931 on 1 procs for 679 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 = -3012.63346012 -3012.65357172 -3012.65357172 Force two-norm initial, final = 9.74624 0.000505181 Force max component initial, final = 9.32607 0.000302156 Final line search alpha, max atom move = 1 0.000302156 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9274 | 1.9274 | 1.9274 | 0.0 | 67.64 Neigh | 0.48413 | 0.48413 | 0.48413 | 0.0 | 16.99 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 4.98 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.03 Other | | 0.2947 | | | 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: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 202 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 : 661907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661907 -3013.398 -3013.398 -4298.6378 1156.4809 -500.02138 -13552.373 -3013.398 0 662000 -3013.4367 -3013.4367 -14.901103 -22.317895 -3.3438337 -19.041579 -3013.4367 0 662100 -3013.4373 -3013.4373 3.5148169 10.682714 -28.13107 27.992806 -3013.4373 0 662200 -3013.4373 -3013.4373 32.416671 56.680087 -8.5953642 49.165291 -3013.4373 0 662300 -3013.4373 -3013.4373 0.86994429 2.1127561 0.45100287 0.046073852 -3013.4373 0 662400 -3013.4373 -3013.4373 -0.020820513 0.02471431 -0.017880286 -0.069295564 -3013.4373 0 662500 -3013.4373 -3013.4373 -0.0026360867 0.010679146 0.0082422227 -0.026829629 -3013.4373 0 662549 -3013.4373 -3013.4373 0.006707277 0.0092668302 0.0084903259 0.0023646747 -3013.4373 0 Loop time of 2.67408 on 1 procs for 642 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.39801149 -3013.4373439 -3013.4373439 Force two-norm initial, final = 13.4685 1.24458e-05 Force max component initial, final = 12.9053 8.82204e-06 Final line search alpha, max atom move = 1 8.82204e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.914 | 1.914 | 1.914 | 0.0 | 71.58 Neigh | 0.38294 | 0.38294 | 0.38294 | 0.0 | 14.32 Comm | 0.16574 | 0.16574 | 0.16574 | 0.0 | 6.20 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.2105 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 172 Dangerous builds = 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 : 662549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662549 -3014.3929 -3014.3929 -5478.165 1432.5921 -677.62135 -17189.466 -3014.3929 0 662600 -3014.4548 -3014.4548 -582.25252 -95.490983 -1122.8178 -528.44882 -3014.4548 0 662700 -3014.4574 -3014.4574 -75.695209 -50.348082 -39.47413 -137.26342 -3014.4574 0 662800 -3014.4575 -3014.4575 -30.152038 -4.7068523 -88.700224 2.9509635 -3014.4575 0 662900 -3014.4575 -3014.4575 -2.3200855 0.79424275 -4.477502 -3.2769972 -3014.4575 0 663000 -3014.4575 -3014.4575 3.3572536 -0.5549677 6.8983344 3.7283943 -3014.4575 0 663100 -3014.4575 -3014.4575 -0.039687237 -0.065279829 -0.018320546 -0.035461335 -3014.4575 0 663165 -3014.4575 -3014.4575 0.0031643731 0.00043739788 0.0053708306 0.0036848909 -3014.4575 0 Loop time of 2.39153 on 1 procs for 616 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 = -3014.39285792 -3014.45751272 -3014.45751272 Force two-norm initial, final = 17.0857 1.08244e-05 Force max component initial, final = 16.3647 5.11171e-06 Final line search alpha, max atom move = 1 5.11171e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6595 | 1.6595 | 1.6595 | 0.0 | 69.39 Neigh | 0.45695 | 0.45695 | 0.45695 | 0.0 | 19.11 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 4.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.03 Other | | 0.156 | | | 6.52 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: 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 = 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 : 663165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663165 -3015.624 -3015.624 -6604.1635 1582.0897 -733.44998 -20661.13 -3015.624 0 663200 -3015.7136 -3015.7136 -619.41556 -236.57998 -1065.9016 -555.76505 -3015.7136 0 663300 -3015.7193 -3015.7193 -127.70057 -277.63119 134.91585 -240.38636 -3015.7193 0 663400 -3015.7195 -3015.7195 -22.737746 -36.161969 -24.761987 -7.2892824 -3015.7195 0 663500 -3015.7195 -3015.7195 -0.82158075 8.3390806 8.0822348 -18.886058 -3015.7195 0 663600 -3015.7195 -3015.7195 1.4078792 -1.3397515 5.431805 0.13158409 -3015.7195 0 663700 -3015.7195 -3015.7195 -0.09772549 -0.56079097 -0.091953333 0.35956783 -3015.7195 0 663800 -3015.7195 -3015.7195 0.054619534 0.28952932 0.14912433 -0.27479504 -3015.7195 0 663900 -3015.7195 -3015.7195 0.0018221093 0.061244356 -0.056825829 0.0010478012 -3015.7195 0 664000 -3015.7195 -3015.7195 0.00015266178 0.00012892362 0.00018426571 0.00014479602 -3015.7195 0 664050 -3015.7195 -3015.7195 2.7613272e-06 3.0480068e-06 -4.9851038e-06 1.0221078e-05 -3015.7195 0 Loop time of 3.76359 on 1 procs for 885 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 = -3015.6239925 -3015.71949328 -3015.71949328 Force two-norm initial, final = 20.5292 1.12642e-08 Force max component initial, final = 19.6637 9.7277e-09 Final line search alpha, max atom move = 1 9.7277e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5064 | 2.5064 | 2.5064 | 0.0 | 66.60 Neigh | 0.75621 | 0.75621 | 0.75621 | 0.0 | 20.09 Comm | 0.15698 | 0.15698 | 0.15698 | 0.0 | 4.17 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.03 Other | | 0.3427 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 274 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 : 664050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664050 -3017.0942 -3017.0942 -7805.0388 1539.8992 -1010.5291 -23944.487 -3017.0942 0 664100 -3017.2187 -3017.2187 7.0468094 65.111519 41.317682 -85.288773 -3017.2187 0 664200 -3017.2253 -3017.2253 -83.275415 48.790883 169.08962 -467.70675 -3017.2253 0 664300 -3017.2254 -3017.2254 1.8253483 111.82884 -27.377423 -78.975369 -3017.2254 0 664400 -3017.2254 -3017.2254 1.7512335 0.72064841 1.7942119 2.7388401 -3017.2254 0 664500 -3017.2254 -3017.2254 0.1033363 -4.9513871 4.2536537 1.0077422 -3017.2254 0 664600 -3017.2254 -3017.2254 0.0038900272 -0.088330816 0.046719435 0.053281463 -3017.2254 0 664682 -3017.2254 -3017.2254 -0.0010022766 -0.0011990787 0.00069308539 -0.0025008366 -3017.2254 0 Loop time of 2.84425 on 1 procs for 632 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 = -3017.09419805 -3017.22538982 -3017.22538982 Force two-norm initial, final = 23.7828 5.44011e-06 Force max component initial, final = 22.7799 2.37923e-06 Final line search alpha, max atom move = 1 2.37923e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9465 | 1.9465 | 1.9465 | 0.0 | 68.44 Neigh | 0.5811 | 0.5811 | 0.5811 | 0.0 | 20.43 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 3.57 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.2142 | | | 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: 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 = 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 : 664682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664682 -3018.7944 -3018.7944 -8738.2056 1505.0292 -923.80184 -26795.844 -3018.7944 0 664700 -3018.9353 -3018.9353 528.86233 346.0297 277.702 962.8553 -3018.9353 0 664800 -3018.9609 -3018.9609 -508.63864 -283.38007 98.587685 -1341.1235 -3018.9609 0 664900 -3018.9616 -3018.9616 -19.841547 29.514735 -69.44106 -19.598316 -3018.9616 0 665000 -3018.9617 -3018.9617 22.84168 46.64717 16.930725 4.9471436 -3018.9617 0 665100 -3018.9617 -3018.9617 -2.2769817 -4.1750733 -3.1690584 0.51318654 -3018.9617 0 665200 -3018.9617 -3018.9617 0.67984279 -2.0715811 1.195474 2.9156355 -3018.9617 0 665300 -3018.9617 -3018.9617 0.027661663 0.0037704035 0.057425052 0.021789534 -3018.9617 0 665400 -3018.9617 -3018.9617 -8.7431944e-06 0.00016039669 0.00067010755 -0.00085673383 -3018.9617 0 665500 -3018.9617 -3018.9617 -8.281885e-08 -2.8995532e-07 -8.1386475e-08 1.2288525e-07 -3018.9617 0 665583 -3018.9617 -3018.9617 1.4303487e-08 -2.2812991e-08 -4.6503568e-08 1.1222702e-07 -3018.9617 0 Loop time of 3.1564 on 1 procs for 901 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 = -3018.79439092 -3018.96166168 -3018.96166168 Force two-norm initial, final = 26.6002 1.85788e-10 Force max component initial, final = 25.4813 1.06725e-10 Final line search alpha, max atom move = 1 1.06725e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1863 | 2.1863 | 2.1863 | 0.0 | 69.27 Neigh | 0.47965 | 0.47965 | 0.47965 | 0.0 | 15.20 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 3.45 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.03 Other | | 0.3803 | | | 12.05 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: 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 = 270 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665583 -3020.6891 -3020.6891 -9444.5424 1122.9683 -832.11486 -28624.481 -3020.6891 0 665600 -3020.8543 -3020.8543 -1898.4893 -2600.6205 706.806 -3801.6533 -3020.8543 0 665700 -3020.8839 -3020.8839 258.96932 -280.0305 937.81532 119.12313 -3020.8839 0 665800 -3020.8849 -3020.8849 43.465761 96.032906 -72.730541 107.09492 -3020.8849 0 665900 -3020.8849 -3020.8849 -8.7617367 -3.888902 -8.0986055 -14.297703 -3020.8849 0 666000 -3020.8849 -3020.8849 -5.0087641 2.0557926 -9.6946162 -7.3874685 -3020.8849 0 666100 -3020.8849 -3020.8849 -1.5200443 -1.2886281 -0.17304236 -3.0984625 -3020.8849 0 666200 -3020.8849 -3020.8849 -0.053179746 -0.017654883 -0.048256671 -0.093627685 -3020.8849 0 666300 -3020.8849 -3020.8849 -0.70714731 -0.31381211 -1.1256012 -0.68202862 -3020.8849 0 666360 -3020.8849 -3020.8849 -0.048703159 -0.048280767 -0.083843514 -0.013985197 -3020.8849 0 Loop time of 3.3415 on 1 procs for 777 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 = -3020.68913934 -3020.88493122 -3020.88493122 Force two-norm initial, final = 28.4168 9.8669e-05 Force max component initial, final = 27.2069 7.96554e-05 Final line search alpha, max atom move = 1 7.96554e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2421 | 2.2421 | 2.2421 | 0.0 | 67.10 Neigh | 0.72092 | 0.72092 | 0.72092 | 0.0 | 21.57 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 4.47 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.03 Other | | 0.2279 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 666360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666360 -3022.695 -3022.695 -9778.4928 558.41732 -648.84536 -29245.05 -3022.695 0 666400 -3022.8903 -3022.8903 -1468.5652 -1942.314 -3386.9489 923.56729 -3022.8903 0 666500 -3022.903 -3022.903 56.6805 -18.37366 72.882049 115.53311 -3022.903 0 666600 -3022.9034 -3022.9034 37.031704 113.39519 -23.105786 20.805706 -3022.9034 0 666700 -3022.9034 -3022.9034 -4.624673 -9.4002498 4.3595524 -8.8333216 -3022.9034 0 666800 -3022.9034 -3022.9034 1.2681473 19.877374 -15.11643 -0.95650179 -3022.9034 0 666900 -3022.9034 -3022.9034 -0.040331564 -0.17561746 -0.0701384 0.12476116 -3022.9034 0 666962 -3022.9034 -3022.9034 -0.00044901592 0.00058369415 -0.00049981477 -0.0014309271 -3022.9034 0 Loop time of 2.47991 on 1 procs for 602 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 = -3022.69500717 -3022.90339999 -3022.90339999 Force two-norm initial, final = 29.0315 8.48859e-06 Force max component initial, final = 27.7826 1.80266e-06 Final line search alpha, max atom move = 1 1.80266e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7429 | 1.7429 | 1.7429 | 0.0 | 70.28 Neigh | 0.49076 | 0.49076 | 0.49076 | 0.0 | 19.79 Comm | 0.078906 | 0.078906 | 0.078906 | 0.0 | 3.18 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.03 Other | | 0.1665 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 666962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666962 -3024.6682 -3024.6682 -9450.6184 -235.63892 -266.31678 -27849.899 -3024.6682 0 667000 -3024.8463 -3024.8463 917.09449 6354.117 -1981.0812 -1621.7523 -3024.8463 0 667100 -3024.858 -3024.858 -99.985378 374.88675 -111.11242 -563.73046 -3024.858 0 667200 -3024.8588 -3024.8588 8.4927834 6.0911547 4.5148166 14.872379 -3024.8588 0 667300 -3024.8588 -3024.8588 -36.205855 -58.012375 -29.84158 -20.763611 -3024.8588 0 667400 -3024.8588 -3024.8588 -1.0645294 0.016407608 -1.4181273 -1.7918684 -3024.8588 0 667500 -3024.8588 -3024.8588 -0.56801315 -0.50506034 -1.2628875 0.063908351 -3024.8588 0 667600 -3024.8588 -3024.8588 0.012946132 0.01256884 0.082407682 -0.056138127 -3024.8588 0 667700 -3024.8588 -3024.8588 0.0038998817 0.011676693 -0.010438535 0.010461487 -3024.8588 0 667800 -3024.8588 -3024.8588 0.0001445294 0.0022576808 -0.0035054489 0.0016813563 -3024.8588 0 667900 -3024.8588 -3024.8588 2.2783953e-07 2.9460056e-06 -4.7328874e-06 2.4704004e-06 -3024.8588 0 667982 -3024.8588 -3024.8588 4.9428258e-08 6.7435389e-08 4.9791875e-08 3.1057511e-08 -3024.8588 0 Loop time of 3.84365 on 1 procs for 1020 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 = -3024.66818234 -3024.85882795 -3024.85882795 Force two-norm initial, final = 27.6518 1.59314e-10 Force max component initial, final = 26.4436 6.39919e-11 Final line search alpha, max atom move = 1 6.39919e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6203 | 2.6203 | 2.6203 | 0.0 | 68.17 Neigh | 0.71116 | 0.71116 | 0.71116 | 0.0 | 18.50 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 3.08 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.03 Other | | 0.3926 | | | 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: 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 = 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 : 667982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667982 -3026.3803 -3026.3803 -8075.3023 -1284.096 535.5337 -23477.345 -3026.3803 0 668000 -3026.4973 -3026.4973 308.69273 -100.17328 977.31358 48.937897 -3026.4973 0 668100 -3026.5152 -3026.5152 -66.171388 -220.03529 120.57619 -99.055072 -3026.5152 0 668200 -3026.5153 -3026.5153 -31.321604 4.8523157 -50.227796 -48.58933 -3026.5153 0 668300 -3026.5153 -3026.5153 -2.5273282 2.7184034 -6.1255913 -4.1747966 -3026.5153 0 668400 -3026.5153 -3026.5153 -0.78376253 -0.55367912 -1.4895917 -0.30801674 -3026.5153 0 668500 -3026.5153 -3026.5153 -0.26273822 0.04408936 -0.43053746 -0.40176658 -3026.5153 0 668600 -3026.5153 -3026.5153 0.044964259 0.85206864 0.37495477 -1.0921306 -3026.5153 0 668700 -3026.5153 -3026.5153 1.15929 1.6396804 1.7425807 0.095609007 -3026.5153 0 668800 -3026.5153 -3026.5153 0.010478434 0.010626766 0.036963674 -0.016155139 -3026.5153 0 668900 -3026.5153 -3026.5153 0.0021768247 0.0039380139 0.010211664 -0.0076192037 -3026.5153 0 668940 -3026.5153 -3026.5153 0.0040553244 0.0015838815 0.003403748 0.0071783435 -3026.5153 0 Loop time of 3.54754 on 1 procs for 958 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 = -3026.3802529 -3026.51532187 -3026.51532187 Force two-norm initial, final = 23.3562 1.15152e-05 Force max component initial, final = 22.2813 6.81318e-06 Final line search alpha, max atom move = 1 6.81318e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5772 | 2.5772 | 2.5772 | 0.0 | 72.65 Neigh | 0.54507 | 0.54507 | 0.54507 | 0.0 | 15.36 Comm | 0.18995 | 0.18995 | 0.18995 | 0.0 | 5.35 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.03 Other | | 0.234 | | | 6.60 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 202 Dangerous builds = 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 : 668940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668940 -3027.5425 -3027.5425 -5313.2506 -2337.4904 1655.1237 -15257.385 -3027.5425 0 669000 -3027.5976 -3027.5976 192.68389 838.67637 -316.21301 55.588314 -3027.5976 0 669100 -3027.5994 -3027.5994 22.406572 -30.887925 26.380846 71.726794 -3027.5994 0 669200 -3027.5995 -3027.5995 -15.68327 -36.071344 -8.1176685 -2.8607977 -3027.5995 0 669300 -3027.5995 -3027.5995 1.1713169 -0.090160554 1.3928675 2.2112437 -3027.5995 0 669400 -3027.5995 -3027.5995 -0.78705259 2.0078444 -10.712117 6.3431147 -3027.5995 0 669500 -3027.5995 -3027.5995 0.038618583 -0.44053536 1.6660175 -1.1096264 -3027.5995 0 669593 -3027.5995 -3027.5995 -0.073399166 0.31462974 -0.58695209 0.05212485 -3027.5995 0 Loop time of 2.53286 on 1 procs for 653 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 = -3027.54253992 -3027.59946999 -3027.59946999 Force two-norm initial, final = 15.4227 0.000730786 Force max component initial, final = 14.4744 0.000556675 Final line search alpha, max atom move = 1 0.000556675 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6534 | 1.6534 | 1.6534 | 0.0 | 65.28 Neigh | 0.54904 | 0.54904 | 0.54904 | 0.0 | 21.68 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 4.75 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.03 Other | | 0.209 | | | 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: 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 = 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 : 669593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669593 -3027.9117 -3027.9117 -1699.486 -3365.2541 2754.919 -4488.123 -3027.9117 0 669600 -3027.9152 -3027.9152 107.29358 451.55443 -8.4055725 -121.26812 -3027.9152 0 669700 -3027.9167 -3027.9167 -101.87692 -135.01841 73.990889 -244.60325 -3027.9167 0 669800 -3027.9167 -3027.9167 12.184148 4.3317398 19.412146 12.808559 -3027.9167 0 669900 -3027.9167 -3027.9167 0.24003503 -0.59708833 1.5984665 -0.28127306 -3027.9167 0 670000 -3027.9167 -3027.9167 1.3452047 1.7993507 2.9866355 -0.75037215 -3027.9167 0 670100 -3027.9167 -3027.9167 -0.014365537 -0.75169247 0.18872902 0.51986683 -3027.9167 0 670200 -3027.9167 -3027.9167 -0.0049284603 -0.0053412588 -0.010571217 0.0011270944 -3027.9167 0 670300 -3027.9167 -3027.9167 0.0028520824 0.0031309274 0.0031676327 0.002257687 -3027.9167 0 670400 -3027.9167 -3027.9167 -1.9226095e-06 -2.1849324e-06 -1.9218593e-06 -1.6610367e-06 -3027.9167 0 670500 -3027.9167 -3027.9167 -1.0712253e-07 -6.5557686e-08 -1.0418329e-07 -1.5162662e-07 -3027.9167 0 670513 -3027.9167 -3027.9167 -2.531653e-08 -1.0722266e-08 -1.1237856e-08 -5.3989469e-08 -3027.9167 0 Loop time of 3.41021 on 1 procs for 920 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.91173895 -3027.91667177 -3027.91667177 Force two-norm initial, final = 6.07978 7.32682e-11 Force max component initial, final = 4.25678 5.12071e-11 Final line search alpha, max atom move = 1 5.12071e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.685 | 2.685 | 2.685 | 0.0 | 78.73 Neigh | 0.30454 | 0.30454 | 0.30454 | 0.0 | 8.93 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 3.35 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.03 Other | | 0.3052 | | | 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 146 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670513 -3027.456 -3027.456 2220.5514 -4215.7136 3915.0328 6962.3351 -3027.456 0 670600 -3027.4673 -3027.4673 -531.83322 -118.06652 -688.35869 -789.07445 -3027.4673 0 670700 -3027.4674 -3027.4674 6.5785875 -40.970861 40.943588 19.763036 -3027.4674 0 670800 -3027.4674 -3027.4674 -1.6240163 0.12070185 -2.4652102 -2.5275405 -3027.4674 0 670900 -3027.4674 -3027.4674 -0.0052619924 0.018145986 0.0011425909 -0.035074555 -3027.4674 0 670918 -3027.4674 -3027.4674 0.31695324 0.66303981 0.36186367 -0.07404376 -3027.4674 0 Loop time of 1.62157 on 1 procs for 405 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 = -3027.45596114 -3027.46741162 -3027.46741162 Force two-norm initial, final = 8.82147 0.000720935 Force max component initial, final = 6.60297 0.000628972 Final line search alpha, max atom move = 1 0.000628972 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 62.54 Neigh | 0.36661 | 0.36661 | 0.36661 | 0.0 | 22.61 Comm | 0.061049 | 0.061049 | 0.061049 | 0.0 | 3.76 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.03 Other | | 0.1792 | | | 11.05 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: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 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 : 670918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670918 -3026.3814 -3026.3814 5450.6614 -4537.47 4652.2064 16237.248 -3026.3814 0 671000 -3026.4377 -3026.4377 803.25282 1255.485 671.75825 482.5152 -3026.4377 0 671100 -3026.4386 -3026.4386 -127.90396 -277.18391 43.602321 -150.1303 -3026.4386 0 671200 -3026.4387 -3026.4387 6.1762886 4.6689509 8.4974527 5.3624622 -3026.4387 0 671300 -3026.4387 -3026.4387 -0.56477904 -0.73007289 -1.1022159 0.13795163 -3026.4387 0 671400 -3026.4387 -3026.4387 -0.12306379 -0.15818393 -0.23718286 0.026175425 -3026.4387 0 671500 -3026.4387 -3026.4387 -0.55204773 -0.66885929 -0.74949877 -0.23778512 -3026.4387 0 671575 -3026.4387 -3026.4387 0.044622986 -0.051794701 0.11090077 0.074762891 -3026.4387 0 Loop time of 2.49669 on 1 procs for 657 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.38143887 -3026.438691 -3026.438691 Force two-norm initial, final = 17.2972 0.00024105 Force max component initial, final = 15.4006 0.000105198 Final line search alpha, max atom move = 1 0.000105198 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8264 | 1.8264 | 1.8264 | 0.0 | 73.15 Neigh | 0.35752 | 0.35752 | 0.35752 | 0.0 | 14.32 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 4.01 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.03 Other | | 0.2118 | | | 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: 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 = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671575 -3024.9981 -3024.9981 7568.4582 -4292.0383 4840.6558 22156.757 -3024.9981 0 671600 -3025.0875 -3025.0875 -1413.5382 -3858.5309 2374.2242 -2756.3079 -3025.0875 0 671700 -3025.0971 -3025.0971 -73.620845 -195.68738 -30.679849 5.5046924 -3025.0971 0 671800 -3025.0973 -3025.0973 -15.959998 -17.495628 -27.562905 -2.8214591 -3025.0973 0 671900 -3025.0973 -3025.0973 -31.957077 -1.0624006 -22.120628 -72.688203 -3025.0973 0 672000 -3025.0973 -3025.0973 -3.3128279 -12.268336 -14.404973 16.734826 -3025.0973 0 672100 -3025.0973 -3025.0973 2.1837679 1.2110743 4.236099 1.1041303 -3025.0973 0 672200 -3025.0973 -3025.0973 -0.36715245 0.39281709 -1.0851101 -0.40916439 -3025.0973 0 672249 -3025.0973 -3025.0973 -0.1796111 0.31007939 -0.1686771 -0.68023558 -3025.0973 0 Loop time of 2.94033 on 1 procs for 674 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.99812316 -3025.09733639 -3025.09733639 Force two-norm initial, final = 22.8496 0.000805028 Force max component initial, final = 21.0199 0.000645287 Final line search alpha, max atom move = 1 0.000645287 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8571 | 1.8571 | 1.8571 | 0.0 | 63.16 Neigh | 0.72883 | 0.72883 | 0.72883 | 0.0 | 24.79 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 4.16 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.03 Other | | 0.2312 | | | 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: 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 = 285 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 : 672249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672249 -3023.5565 -3023.5565 8075.6877 -4065.7567 4561.1594 23731.66 -3023.5565 0 672300 -3023.6649 -3023.6649 -100.27395 1041.3328 -379.63993 -962.51473 -3023.6649 0 672400 -3023.6693 -3023.6693 164.39848 212.13381 -28.265686 309.32733 -3023.6693 0 672500 -3023.6693 -3023.6693 -27.587773 25.429809 -63.054152 -45.138976 -3023.6693 0 672600 -3023.6693 -3023.6693 -0.24232132 -0.21322428 -0.23335552 -0.28038417 -3023.6693 0 672700 -3023.6693 -3023.6693 -0.018834582 -0.023013059 0.014415707 -0.047906393 -3023.6693 0 672800 -3023.6693 -3023.6693 -0.017283359 -0.0029945237 -0.0057644563 -0.043091098 -3023.6693 0 672900 -3023.6693 -3023.6693 -0.0024574179 0.0019969699 2.6000051e-05 -0.0093952236 -3023.6693 0 673000 -3023.6693 -3023.6693 -0.002326021 -0.0012395335 -0.0024131069 -0.0033254226 -3023.6693 0 673100 -3023.6693 -3023.6693 -0.00023635806 -4.6227591e-05 -0.00039477366 -0.00026807293 -3023.6693 0 673200 -3023.6693 -3023.6693 -0.00011664913 7.0122782e-05 -0.00017166337 -0.00024840682 -3023.6693 0 673300 -3023.6693 -3023.6693 -0.00020723698 -0.00025040925 -0.00010566935 -0.00026563232 -3023.6693 0 673382 -3023.6693 -3023.6693 4.5145002e-08 3.1570747e-07 4.3891399e-08 -2.2416386e-07 -3023.6693 0 Loop time of 4.41598 on 1 procs for 1133 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 = -3023.55649275 -3023.66932428 -3023.66932428 Force two-norm initial, final = 24.2867 6.39208e-10 Force max component initial, final = 22.521 2.99746e-10 Final line search alpha, max atom move = 1 2.99746e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2797 | 3.2797 | 3.2797 | 0.0 | 74.27 Neigh | 0.6252 | 0.6252 | 0.6252 | 0.0 | 14.16 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 2.74 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.03 Other | | 0.3883 | | | 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: 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 = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673382 -3022.2112 -3022.2112 7812.9939 -3623.4318 3994.277 23068.136 -3022.2112 0 673400 -3022.301 -3022.301 -1036.2138 -1838.165 -904.78197 -365.69434 -3022.301 0 673500 -3022.3145 -3022.3145 641.71817 637.53076 970.51113 317.11261 -3022.3145 0 673600 -3022.3147 -3022.3147 -311.94779 -571.34266 -503.20971 138.70901 -3022.3147 0 673700 -3022.3148 -3022.3148 25.070644 25.450821 0.95887459 48.802236 -3022.3148 0 673800 -3022.3148 -3022.3148 1.989194 3.1847394 2.8981917 -0.11534912 -3022.3148 0 673900 -3022.3148 -3022.3148 0.62582271 1.3247307 0.52987419 0.022863205 -3022.3148 0 674000 -3022.3148 -3022.3148 0.040192807 0.23606812 0.079661501 -0.1951512 -3022.3148 0 674100 -3022.3148 -3022.3148 -0.0040521401 -0.004293451 -0.0027009392 -0.0051620301 -3022.3148 0 674153 -3022.3148 -3022.3148 0.05354409 0.079257319 0.029045774 0.052329177 -3022.3148 0 Loop time of 3.00222 on 1 procs for 771 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 = -3022.21117177 -3022.31477793 -3022.31477793 Force two-norm initial, final = 23.4582 9.47381e-05 Force max component initial, final = 21.8989 7.52734e-05 Final line search alpha, max atom move = 1 7.52734e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2293 | 2.2293 | 2.2293 | 0.0 | 74.25 Neigh | 0.44044 | 0.44044 | 0.44044 | 0.0 | 14.67 Comm | 0.093809 | 0.093809 | 0.093809 | 0.0 | 3.12 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.04 Other | | 0.2374 | | | 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: 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 = 211 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 : 674153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674153 -3021.0432 -3021.0432 6845.0217 -3024.4379 3359.4889 20200.014 -3021.0432 0 674200 -3021.12 -3021.12 -184.06873 67.426768 -373.03234 -246.6006 -3021.12 0 674300 -3021.1236 -3021.1236 105.9767 83.330745 64.811602 169.78776 -3021.1236 0 674400 -3021.1237 -3021.1237 5.4066239 12.285036 -1.0080426 4.9428783 -3021.1237 0 674500 -3021.1237 -3021.1237 0.32204071 -3.1496636 -0.64245921 4.7582449 -3021.1237 0 674600 -3021.1237 -3021.1237 -0.57670183 0.63703594 -0.94171556 -1.4254259 -3021.1237 0 674700 -3021.1237 -3021.1237 -0.25554151 -0.56804926 0.25140691 -0.44998218 -3021.1237 0 674800 -3021.1237 -3021.1237 0.0025124458 -0.12289354 0.1573792 -0.02694832 -3021.1237 0 674900 -3021.1237 -3021.1237 -0.0098966667 -0.0083718867 -0.0067859509 -0.014532163 -3021.1237 0 675000 -3021.1237 -3021.1237 6.0033755e-05 3.3507291e-05 5.1942608e-05 9.4651366e-05 -3021.1237 0 675100 -3021.1237 -3021.1237 -2.3308794e-08 -2.5307563e-08 -1.0698014e-08 -3.3920807e-08 -3021.1237 0 675159 -3021.1237 -3021.1237 4.2504875e-08 6.1325298e-08 3.2691579e-08 3.3497749e-08 -3021.1237 0 Loop time of 3.79615 on 1 procs for 1006 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 = -3021.04324805 -3021.12374538 -3021.12374538 Force two-norm initial, final = 20.5088 1.35281e-10 Force max component initial, final = 19.1827 5.82588e-11 Final line search alpha, max atom move = 1 5.82588e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8056 | 2.8056 | 2.8056 | 0.0 | 73.91 Neigh | 0.52585 | 0.52585 | 0.52585 | 0.0 | 13.85 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 2.88 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.03 Other | | 0.3541 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 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 : 675159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675159 -3020.0914 -3020.0914 5645.1697 -2386.8949 2657.5615 16664.843 -3020.0914 0 675200 -3020.1436 -3020.1436 1033.3274 445.48793 1181.831 1472.6634 -3020.1436 0 675300 -3020.1462 -3020.1462 103.9687 -89.744158 84.797339 316.85293 -3020.1462 0 675400 -3020.1463 -3020.1463 -77.692797 -71.637992 -42.15572 -119.28468 -3020.1463 0 675500 -3020.1463 -3020.1463 -1.6892457 0.1588748 -12.656019 7.4294071 -3020.1463 0 675600 -3020.1463 -3020.1463 2.3158045 3.8864729 3.3741359 -0.31319534 -3020.1463 0 675700 -3020.1463 -3020.1463 0.016058785 0.22554791 1.1521436 -1.3295151 -3020.1463 0 675800 -3020.1463 -3020.1463 0.014962381 -0.77470867 0.52967089 0.28992493 -3020.1463 0 675900 -3020.1463 -3020.1463 1.1641903 1.6711195 0.66130603 1.1601455 -3020.1463 0 676000 -3020.1463 -3020.1463 0.058184344 0.066345604 0.013434199 0.09477323 -3020.1463 0 676019 -3020.1463 -3020.1463 -0.0033310754 -0.0093652291 0.010965054 -0.011593051 -3020.1463 0 Loop time of 3.28036 on 1 procs for 860 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 = -3020.09139062 -3020.14627049 -3020.14627049 Force two-norm initial, final = 16.8805 1.87083e-05 Force max component initial, final = 15.8304 1.10124e-05 Final line search alpha, max atom move = 1 1.10124e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2708 | 2.2708 | 2.2708 | 0.0 | 69.23 Neigh | 0.48509 | 0.48509 | 0.48509 | 0.0 | 14.79 Comm | 0.18709 | 0.18709 | 0.18709 | 0.0 | 5.70 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Other | | 0.336 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 676019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676019 -3019.3727 -3019.3727 4303.1673 -1800.0673 1999.2434 12710.326 -3019.3727 0 676100 -3019.4043 -3019.4043 -163.79466 -167.88712 -171.69327 -151.80358 -3019.4043 0 676200 -3019.4046 -3019.4046 -23.362455 -4.3859008 -41.236957 -24.464508 -3019.4046 0 676300 -3019.4046 -3019.4046 -23.143551 -17.121198 -24.637439 -27.672016 -3019.4046 0 676400 -3019.4046 -3019.4046 -0.31118706 -0.94282822 0.42186496 -0.41259791 -3019.4046 0 676500 -3019.4046 -3019.4046 -0.55101421 -0.9040613 -0.76102243 0.0120411 -3019.4046 0 676600 -3019.4046 -3019.4046 -0.17343704 -0.35491555 -0.04487313 -0.12052245 -3019.4046 0 676601 -3019.4046 -3019.4046 0.12086662 0.37505893 0.6245355 -0.63699456 -3019.4046 0 Loop time of 2.36707 on 1 procs for 582 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 = -3019.37270734 -3019.40461143 -3019.40461143 Force two-norm initial, final = 12.8582 0.000965449 Force max component initial, final = 12.077 0.00060525 Final line search alpha, max atom move = 1 0.00060525 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6711 | 1.6711 | 1.6711 | 0.0 | 70.60 Neigh | 0.3875 | 0.3875 | 0.3875 | 0.0 | 16.37 Comm | 0.093811 | 0.093811 | 0.093811 | 0.0 | 3.96 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.03 Other | | 0.2138 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676601 -3018.8957 -3018.8957 2648.4723 -1394.3401 1207.47 8132.2871 -3018.8957 0 676700 -3018.9096 -3018.9096 4.6346924 62.060472 -35.845126 -12.311269 -3018.9096 0 676800 -3018.9097 -3018.9097 -3.7645704 3.7213526 -4.2409454 -10.774118 -3018.9097 0 676900 -3018.9097 -3018.9097 4.2811342 11.327071 20.812664 -19.296333 -3018.9097 0 677000 -3018.9097 -3018.9097 11.770463 10.93497 18.432331 5.9440882 -3018.9097 0 677100 -3018.9097 -3018.9097 0.088772496 0.020325963 0.1531009 0.092890629 -3018.9097 0 677200 -3018.9097 -3018.9097 0.023598983 -0.026250757 0.026375523 0.070672181 -3018.9097 0 677300 -3018.9097 -3018.9097 0.0047583447 0.0025040951 -0.001807861 0.0135788 -3018.9097 0 677400 -3018.9097 -3018.9097 -0.00028693893 -0.00028911275 -0.00028011124 -0.0002915928 -3018.9097 0 677500 -3018.9097 -3018.9097 7.8932658e-08 1.2273717e-07 1.2763724e-07 -1.357643e-08 -3018.9097 0 677526 -3018.9097 -3018.9097 -2.7327487e-07 1.0682071e-07 -2.240921e-07 -7.0255321e-07 -3018.9097 0 Loop time of 3.41598 on 1 procs for 925 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 = -3018.89570333 -3018.90973453 -3018.90973453 Force two-norm initial, final = 8.27145 7.15766e-10 Force max component initial, final = 7.72866 6.67677e-10 Final line search alpha, max atom move = 1 6.67677e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6759 | 2.6759 | 2.6759 | 0.0 | 78.34 Neigh | 0.36936 | 0.36936 | 0.36936 | 0.0 | 10.81 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 3.07 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.03 Other | | 0.2643 | | | 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: 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 = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677526 -3018.6624 -3018.6624 1300.7909 -583.28291 586.22015 3899.4356 -3018.6624 0 677600 -3018.6658 -3018.6658 -113.25456 -119.19836 -105.67897 -114.88636 -3018.6658 0 677700 -3018.6658 -3018.6658 -12.912223 12.205131 -43.715681 -7.2261192 -3018.6658 0 677800 -3018.6658 -3018.6658 0.33595802 -2.7095822 2.9383934 0.77906281 -3018.6658 0 677900 -3018.6658 -3018.6658 2.2619813 7.9667516 0.18324959 -1.3640574 -3018.6658 0 678000 -3018.6658 -3018.6658 -0.25741597 -0.2152358 -0.23150424 -0.32550788 -3018.6658 0 678100 -3018.6658 -3018.6658 0.00055857491 0.0001155599 0.0015268894 3.3275461e-05 -3018.6658 0 678200 -3018.6658 -3018.6658 3.1758447e-06 9.0491339e-07 5.9073053e-06 2.7153154e-06 -3018.6658 0 678269 -3018.6658 -3018.6658 -1.0443147e-08 5.243148e-08 4.2314529e-08 -1.2607545e-07 -3018.6658 0 Loop time of 2.75367 on 1 procs for 743 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 = -3018.66242007 -3018.66583058 -3018.66583058 Force two-norm initial, final = 3.96457 2.57239e-10 Force max component initial, final = 3.70638 1.19834e-10 Final line search alpha, max atom move = 1 1.19834e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0198 | 2.0198 | 2.0198 | 0.0 | 73.35 Neigh | 0.33554 | 0.33554 | 0.33554 | 0.0 | 12.19 Comm | 0.14654 | 0.14654 | 0.14654 | 0.0 | 5.32 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.03 Other | | 0.2507 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678269 -3018.6713 -3018.6713 -20.024215 7.5208266 -8.0759366 -59.517536 -3018.6713 0 678300 -3018.6713 -3018.6713 -1.0060072 1.7629806 -2.1559793 -2.6250228 -3018.6713 0 678400 -3018.6713 -3018.6713 -0.0060778035 -0.032748459 -0.039361174 0.053876223 -3018.6713 0 678500 -3018.6713 -3018.6713 -0.00012600616 -0.0032299107 0.0036542168 -0.0008023246 -3018.6713 0 678600 -3018.6713 -3018.6713 2.5046557e-06 4.2163087e-06 -1.3025383e-05 1.6323041e-05 -3018.6713 0 678635 -3018.6713 -3018.6713 4.0561208e-07 -1.6066838e-07 3.9592188e-07 9.8158273e-07 -3018.6713 0 Loop time of 1.22757 on 1 procs for 366 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 = -3018.6713251 -3018.67132566 -3018.67132566 Force two-norm initial, final = 0.0590567 9.46041e-09 Force max component initial, final = 0.0565746 2.40212e-09 Final line search alpha, max atom move = 1 2.40212e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 84.26 Neigh | 0.042235 | 0.042235 | 0.042235 | 0.0 | 3.44 Comm | 0.068167 | 0.068167 | 0.068167 | 0.0 | 5.55 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.04 Other | | 0.08221 | | | 6.70 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: 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 = 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 : 678635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678635 -3018.9237 -3018.9237 -1333.9245 601.10134 -608.2383 -3994.6364 -3018.9237 0 678700 -3018.9272 -3018.9272 -30.934086 -143.74921 374.15736 -323.21041 -3018.9272 0 678800 -3018.9273 -3018.9273 -4.9198807 -2.9488122 -8.4878188 -3.323011 -3018.9273 0 678900 -3018.9273 -3018.9273 1.769329 3.1632925 2.8893715 -0.74467704 -3018.9273 0 679000 -3018.9273 -3018.9273 2.506815 1.032213 5.4419458 1.0462863 -3018.9273 0 679100 -3018.9273 -3018.9273 0.50358609 1.0563706 -0.097484444 0.55187209 -3018.9273 0 679200 -3018.9273 -3018.9273 0.16381713 0.67460306 0.087752136 -0.27090382 -3018.9273 0 679300 -3018.9273 -3018.9273 0.10045373 0.036934333 0.2883623 -0.023935459 -3018.9273 0 679400 -3018.9273 -3018.9273 -0.036875642 -0.048170431 -0.041723626 -0.02073287 -3018.9273 0 679500 -3018.9273 -3018.9273 -0.029331478 -0.043703969 -0.013629389 -0.030661074 -3018.9273 0 679600 -3018.9273 -3018.9273 0.00076864134 0.00087121871 0.00065303719 0.00078166811 -3018.9273 0 679700 -3018.9273 -3018.9273 1.3659235e-06 -2.1214956e-05 -1.8940009e-05 4.4252735e-05 -3018.9273 0 679791 -3018.9273 -3018.9273 -6.5404137e-08 -7.0805514e-10 -2.1737298e-06 1.9782255e-06 -3018.9273 0 Loop time of 3.98526 on 1 procs for 1156 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 = -3018.92372848 -3018.92729151 -3018.92729151 Force two-norm initial, final = 4.05365 2.80881e-09 Force max component initial, final = 3.79711 2.06612e-09 Final line search alpha, max atom move = 1 2.06612e-09 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1438 | 3.1438 | 3.1438 | 0.0 | 78.89 Neigh | 0.25213 | 0.25213 | 0.25213 | 0.0 | 6.33 Comm | 0.19501 | 0.19501 | 0.19501 | 0.0 | 4.89 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.3926 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 128 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679791 -3019.4186 -3019.4186 -2624.9925 1364.1342 -1202.0134 -8037.0984 -3019.4186 0 679800 -3019.4288 -3019.4288 -2662.1736 -6638.5159 -2277.0185 929.01341 -3019.4288 0 679900 -3019.4325 -3019.4325 -329.45109 -584.96198 -320.89171 -82.499571 -3019.4325 0 680000 -3019.4326 -3019.4326 29.444014 46.017703 45.486153 -3.1718158 -3019.4326 0 680100 -3019.4326 -3019.4326 -0.74592739 2.1934517 -6.3548367 1.9236028 -3019.4326 0 680200 -3019.4326 -3019.4326 -0.90899366 -1.6419471 -0.52841213 -0.55662176 -3019.4326 0 680300 -3019.4326 -3019.4326 0.22703078 0.40675923 0.14786234 0.12647076 -3019.4326 0 680400 -3019.4326 -3019.4326 0.14457736 -0.16370815 0.2562845 0.34115574 -3019.4326 0 680500 -3019.4326 -3019.4326 0.18162096 0.30201146 0.0084981452 0.23435327 -3019.4326 0 680600 -3019.4326 -3019.4326 -0.0076549804 -0.047754552 0.041908486 -0.017118876 -3019.4326 0 680700 -3019.4326 -3019.4326 0.00055917108 0.00069465622 6.184746e-05 0.00092100957 -3019.4326 0 680800 -3019.4326 -3019.4326 -5.3892908e-06 -1.2089547e-05 1.1666131e-06 -5.2449384e-06 -3019.4326 0 680900 -3019.4326 -3019.4326 5.9795604e-06 1.3000216e-05 3.0200043e-07 4.6364649e-06 -3019.4326 0 681000 -3019.4326 -3019.4326 4.1387556e-08 2.8810038e-08 3.2892845e-08 6.2459785e-08 -3019.4326 0 681026 -3019.4326 -3019.4326 -1.7887748e-08 -2.2367296e-08 -1.122051e-08 -2.0075436e-08 -3019.4326 0 Loop time of 4.34255 on 1 procs for 1235 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 = -3019.41860283 -3019.43257747 -3019.43257747 Force two-norm initial, final = 8.15581 4.49292e-11 Force max component initial, final = 7.63917 2.12565e-11 Final line search alpha, max atom move = 1 2.12565e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2844 | 3.2844 | 3.2844 | 0.0 | 75.63 Neigh | 0.37649 | 0.37649 | 0.37649 | 0.0 | 8.67 Comm | 0.21937 | 0.21937 | 0.21937 | 0.0 | 5.05 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.03 Other | | 0.4604 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 164 Dangerous builds = 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 : 681026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681026 -3020.1529 -3020.1529 -3926.2751 1654.0396 -1726.8016 -11706.063 -3020.1529 0 681100 -3020.1828 -3020.1828 -124.00719 -64.464824 -101.9904 -205.56634 -3020.1828 0 681200 -3020.1833 -3020.1833 -10.217864 -45.272194 10.724809 3.8937939 -3020.1833 0 681300 -3020.1833 -3020.1833 6.1858861 -5.293875 14.815964 9.0355691 -3020.1833 0 681400 -3020.1834 -3020.1834 8.8930308 17.244036 5.9729143 3.4621424 -3020.1834 0 681500 -3020.1834 -3020.1834 -0.12452513 0.12874007 -0.57670058 0.07438513 -3020.1834 0 681600 -3020.1834 -3020.1834 -0.076197834 0.016606104 0.076972972 -0.32217258 -3020.1834 0 681700 -3020.1834 -3020.1834 -0.013522183 0.06028136 -0.027783002 -0.073064906 -3020.1834 0 681800 -3020.1834 -3020.1834 0.0030253423 0.006522471 0.009637497 -0.0070839412 -3020.1834 0 681900 -3020.1834 -3020.1834 -4.1485347e-06 -6.0452886e-06 -5.7203032e-06 -6.8001214e-07 -3020.1834 0 681947 -3020.1834 -3020.1834 -2.2793674e-06 -1.1239126e-06 -3.4777305e-06 -2.236459e-06 -3020.1834 0 Loop time of 3.4222 on 1 procs for 921 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 = -3020.15289774 -3020.18335032 -3020.18335032 Force two-norm initial, final = 11.8351 4.07864e-09 Force max component initial, final = 11.125 3.3045e-09 Final line search alpha, max atom move = 1 3.3045e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5684 | 2.5684 | 2.5684 | 0.0 | 75.05 Neigh | 0.44385 | 0.44385 | 0.44385 | 0.0 | 12.97 Comm | 0.14502 | 0.14502 | 0.14502 | 0.0 | 4.24 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.03 Other | | 0.2635 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 681947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681947 -3021.1188 -3021.1188 -4999.0833 2277.0537 -2216.0135 -15058.29 -3021.1188 0 682000 -3021.1684 -3021.1684 -50.69374 -17.539157 -382.65883 248.11676 -3021.1684 0 682100 -3021.1702 -3021.1702 -8.1888568 197.55958 -121.12091 -101.00524 -3021.1702 0 682200 -3021.1702 -3021.1702 10.054794 7.4139084 15.903209 6.8472641 -3021.1702 0 682300 -3021.1702 -3021.1702 0.87327237 0.567685 0.37574342 1.6763887 -3021.1702 0 682400 -3021.1702 -3021.1702 0.34770349 1.5414102 -2.6548937 2.1565939 -3021.1702 0 682500 -3021.1702 -3021.1702 -0.79892379 -0.93230426 -3.3704291 1.905962 -3021.1702 0 682600 -3021.1702 -3021.1702 0.66537913 0.717613 1.1566569 0.12186752 -3021.1702 0 682700 -3021.1702 -3021.1702 0.0082469881 0.0033706045 0.0041332539 0.017237106 -3021.1702 0 682800 -3021.1702 -3021.1702 0.012085685 0.026838271 0.0025854589 0.0068333244 -3021.1702 0 682900 -3021.1702 -3021.1702 4.7677195e-05 4.7261043e-05 6.1974545e-05 3.3795996e-05 -3021.1702 0 682964 -3021.1702 -3021.1702 -8.0469192e-06 -4.5692253e-06 -1.8210789e-05 -1.3607432e-06 -3021.1702 0 Loop time of 3.85926 on 1 procs for 1017 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 = -3021.11881424 -3021.17024646 -3021.17024646 Force two-norm initial, final = 15.2463 2.03802e-08 Force max component initial, final = 14.3079 1.72994e-08 Final line search alpha, max atom move = 1 1.72994e-08 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8675 | 2.8675 | 2.8675 | 0.0 | 74.30 Neigh | 0.53632 | 0.53632 | 0.53632 | 0.0 | 13.90 Comm | 0.14035 | 0.14035 | 0.14035 | 0.0 | 3.64 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.03 Other | | 0.3136 | | | 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: 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 = 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 : 682964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682964 -3022.2946 -3022.2946 -6110.0247 2640.0467 -2946.3497 -18023.771 -3022.2946 0 683000 -3022.3636 -3022.3636 -848.85421 1497.5678 -2208.5938 -1835.5367 -3022.3636 0 683100 -3022.369 -3022.369 25.861008 125.80362 23.036597 -71.25719 -3022.369 0 683200 -3022.3693 -3022.3693 -31.430333 3.8450175 -101.67734 3.5413264 -3022.3693 0 683300 -3022.3693 -3022.3693 1.9491186 2.1836539 1.1358345 2.5278673 -3022.3693 0 683400 -3022.3693 -3022.3693 -0.9402752 -0.98307889 -0.57945389 -1.2582928 -3022.3693 0 683500 -3022.3693 -3022.3693 0.083067707 1.0738508 -1.1002651 0.27561733 -3022.3693 0 683600 -3022.3693 -3022.3693 -0.01798817 -0.040812999 -0.034247292 0.021095781 -3022.3693 0 683700 -3022.3693 -3022.3693 -1.1709392e-05 7.2833536e-06 1.332327e-05 -5.5734799e-05 -3022.3693 0 683772 -3022.3693 -3022.3693 -1.5071415e-07 4.4031152e-08 -4.4320572e-07 -5.296789e-08 -3022.3693 0 Loop time of 3.09166 on 1 procs for 808 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 = -3022.29459495 -3022.36931022 -3022.36931022 Force two-norm initial, final = 18.2761 7.40728e-10 Force max component initial, final = 17.1212 4.20901e-10 Final line search alpha, max atom move = 1 4.20901e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1173 | 2.1173 | 2.1173 | 0.0 | 68.48 Neigh | 0.61965 | 0.61965 | 0.61965 | 0.0 | 20.04 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 3.45 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.03 Other | | 0.2469 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 683772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683772 -3023.6356 -3023.6356 -6813.098 3127.8484 -3468.9194 -20098.223 -3023.6356 0 683800 -3023.7231 -3023.7231 -528.11874 -1767.016 703.34432 -520.68456 -3023.7231 0 683900 -3023.7304 -3023.7304 188.43696 329.84562 289.43227 -53.967022 -3023.7304 0 684000 -3023.7307 -3023.7307 41.774753 -23.132604 96.844724 51.612138 -3023.7307 0 684100 -3023.7307 -3023.7307 -12.036481 8.1411903 -63.881291 19.630658 -3023.7307 0 684200 -3023.7307 -3023.7307 -7.0945608 -9.1061445 1.3503917 -13.527929 -3023.7307 0 684300 -3023.7307 -3023.7307 2.0068846 1.2863175 0.95968355 3.7746528 -3023.7307 0 684400 -3023.7307 -3023.7307 -0.81576134 -1.5581355 -0.38464452 -0.50450404 -3023.7307 0 684500 -3023.7307 -3023.7307 -0.011927647 -0.013654782 -0.026838949 0.0047107886 -3023.7307 0 684600 -3023.7307 -3023.7307 -0.020413335 -0.0059030217 -0.14046395 0.08512697 -3023.7307 0 684645 -3023.7307 -3023.7307 0.008781624 0.0095741631 -0.010766049 0.027536758 -3023.7307 0 Loop time of 3.52158 on 1 procs for 873 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 = -3023.63562404 -3023.73069365 -3023.73069365 Force two-norm initial, final = 20.435 2.98327e-05 Force max component initial, final = 19.0859 2.6151e-05 Final line search alpha, max atom move = 1 2.6151e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1422 | 2.1422 | 2.1422 | 0.0 | 60.83 Neigh | 0.89286 | 0.89286 | 0.89286 | 0.0 | 25.35 Comm | 0.14156 | 0.14156 | 0.14156 | 0.0 | 4.02 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.03 Other | | 0.3436 | | | 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: 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 = 304 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 : 684645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684645 -3025.0596 -3025.0596 -7035.5863 3501.5769 -3911.9819 -20696.354 -3025.0596 0 684700 -3025.1579 -3025.1579 -3768.1394 -5078.935 -3977.0789 -2248.4043 -3025.1579 0 684800 -3025.162 -3025.162 -66.532759 -4.5908032 -109.29033 -85.717142 -3025.162 0 684900 -3025.162 -3025.162 -20.159428 -2.4846656 36.245632 -94.23925 -3025.162 0 685000 -3025.162 -3025.162 1.3694053 -0.75526353 7.518236 -2.6547565 -3025.162 0 685100 -3025.162 -3025.162 -1.2260142 -2.7533924 -0.77440569 -0.15024458 -3025.162 0 685200 -3025.162 -3025.162 -0.36546996 -0.70050917 -0.22634775 -0.16955295 -3025.162 0 685300 -3025.162 -3025.162 -0.56724557 -0.74414555 -0.50479735 -0.4527938 -3025.162 0 685400 -3025.162 -3025.162 -0.00094700375 0.074446641 -0.032696098 -0.044591554 -3025.162 0 685500 -3025.162 -3025.162 -0.0052587932 0.0086958907 0.011083231 -0.035555501 -3025.162 0 685600 -3025.162 -3025.162 0.0010766111 0.00084550234 0.0015061631 0.00087816778 -3025.162 0 685700 -3025.162 -3025.162 -5.211001e-05 -0.00031006429 -0.00070154391 0.00085527818 -3025.162 0 685797 -3025.162 -3025.162 6.6794526e-07 2.1165524e-07 2.1847141e-07 1.5737091e-06 -3025.162 0 Loop time of 4.03973 on 1 procs for 1152 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 = -3025.05956069 -3025.16200682 -3025.16200682 Force two-norm initial, final = 21.1519 1.55566e-09 Force max component initial, final = 19.6472 1.49402e-09 Final line search alpha, max atom move = 1 1.49402e-09 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1968 | 3.1968 | 3.1968 | 0.0 | 79.13 Neigh | 0.37261 | 0.37261 | 0.37261 | 0.0 | 9.22 Comm | 0.1417 | 0.1417 | 0.1417 | 0.0 | 3.51 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.03 Other | | 0.327 | | | 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: 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 = 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 : 685797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685797 -3026.4114 -3026.4114 -6535.5837 3783.3055 -4184.0653 -19205.991 -3026.4114 0 685800 -3026.4248 -3026.4248 2176.5669 -16096.689 6000.2574 16626.132 -3026.4248 0 685900 -3026.5001 -3026.5001 -589.97368 261.1231 -795.85909 -1235.1851 -3026.5001 0 686000 -3026.5012 -3026.5012 10.566926 5.0744759 -0.33038896 26.95669 -3026.5012 0 686100 -3026.5013 -3026.5013 14.345705 -0.67326226 57.350334 -13.639956 -3026.5013 0 686200 -3026.5013 -3026.5013 -2.7364161 0.75679019 -1.3282318 -7.6378065 -3026.5013 0 686300 -3026.5013 -3026.5013 -0.52500153 -0.58151256 -0.4920378 -0.50145424 -3026.5013 0 686400 -3026.5013 -3026.5013 -0.032850303 -0.11367419 0.030947555 -0.015824271 -3026.5013 0 686421 -3026.5013 -3026.5013 0.014249208 0.017039982 0.022972509 0.0027351339 -3026.5013 0 Loop time of 2.61269 on 1 procs for 624 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 = -3026.41144429 -3026.50134309 -3026.50134309 Force two-norm initial, final = 19.8235 3.52804e-05 Force max component initial, final = 18.2261 2.17959e-05 Final line search alpha, max atom move = 1 2.17959e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7616 | 1.7616 | 1.7616 | 0.0 | 67.43 Neigh | 0.61414 | 0.61414 | 0.61414 | 0.0 | 23.51 Comm | 0.055635 | 0.055635 | 0.055635 | 0.0 | 2.13 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.03 Other | | 0.1804 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 686421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686421 -3027.4664 -3027.4664 -5000.5384 3877.3529 -4182.9362 -14696.032 -3027.4664 0 686500 -3027.5181 -3027.5181 -100.62379 -119.42112 -70.459817 -111.99045 -3027.5181 0 686600 -3027.5189 -3027.5189 12.887767 -85.044566 87.936912 35.770953 -3027.5189 0 686700 -3027.5189 -3027.5189 14.512288 -33.877779 51.611051 25.803591 -3027.5189 0 686800 -3027.5189 -3027.5189 1.2328514 0.83261724 0.99298649 1.8729504 -3027.5189 0 686900 -3027.5189 -3027.5189 7.2296836 11.601556 2.733673 7.3538221 -3027.5189 0 687000 -3027.5189 -3027.5189 -0.47482307 -2.0312884 1.1023689 -0.49554967 -3027.5189 0 687100 -3027.5189 -3027.5189 -0.2697037 -0.57172897 0.059352488 -0.29673462 -3027.5189 0 687200 -3027.5189 -3027.5189 0.012060901 0.051130221 0.095301909 -0.11024943 -3027.5189 0 687300 -3027.5189 -3027.5189 -0.0017387037 -0.0043513478 -0.0011597798 0.00029501669 -3027.5189 0 687400 -3027.5189 -3027.5189 -0.0029310639 -0.0046539165 -0.003651008 -0.0004882672 -3027.5189 0 687500 -3027.5189 -3027.5189 0.00041565499 -0.003966466 0.0095765893 -0.0043631583 -3027.5189 0 687600 -3027.5189 -3027.5189 -6.7520891e-08 -9.0767349e-08 -3.6995552e-08 -7.4799773e-08 -3027.5189 0 687656 -3027.5189 -3027.5189 -1.110901e-08 -8.0368402e-08 -9.9484261e-09 5.6989798e-08 -3027.5189 0 Loop time of 4.42495 on 1 procs for 1235 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 = -3027.46640426 -3027.51894111 -3027.51894111 Force two-norm initial, final = 15.5825 1.54884e-10 Force max component initial, final = 13.9419 7.62132e-11 Final line search alpha, max atom move = 1 7.62132e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5059 | 3.5059 | 3.5059 | 0.0 | 79.23 Neigh | 0.31171 | 0.31171 | 0.31171 | 0.0 | 7.04 Comm | 0.15314 | 0.15314 | 0.15314 | 0.0 | 3.46 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.03 Other | | 0.4524 | | | 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: 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 = 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 : 687656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687656 -3027.9397 -3027.9397 -2111.2542 3866.6681 -3723.5192 -6476.9114 -3027.9397 0 687700 -3027.9497 -3027.9497 -1131.0149 -646.54139 -2042.0858 -704.41762 -3027.9497 0 687800 -3027.9501 -3027.9501 194.75684 323.07063 80.141948 181.05795 -3027.9501 0 687900 -3027.9502 -3027.9502 -2.0228474 -7.780835 0.16050941 1.5517835 -3027.9502 0 688000 -3027.9502 -3027.9502 0.60342657 3.0305034 -1.3972934 0.17706968 -3027.9502 0 688100 -3027.9502 -3027.9502 1.2752218 0.42792101 0.76568753 2.6320569 -3027.9502 0 688175 -3027.9502 -3027.9502 0.10143742 0.14715994 -0.036263571 0.19341588 -3027.9502 0 Loop time of 2.02903 on 1 procs for 519 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.93973322 -3027.95015234 -3027.95015234 Force two-norm initial, final = 8.21239 0.000285437 Force max component initial, final = 6.14314 0.000183455 Final line search alpha, max atom move = 1 0.000183455 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 69.71 Neigh | 0.3605 | 0.3605 | 0.3605 | 0.0 | 17.77 Comm | 0.079902 | 0.079902 | 0.079902 | 0.0 | 3.94 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.03 Other | | 0.1735 | | | 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: 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 = 153 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688175 -3027.6039 -3027.6039 1803.112 3438.2901 -2921.5148 4892.5608 -3027.6039 0 688200 -3027.6089 -3027.6089 715.33335 1858.2004 -357.37098 645.17067 -3027.6089 0 688300 -3027.6095 -3027.6095 -53.1986 -46.296591 -100.61139 -12.687812 -3027.6095 0 688400 -3027.6095 -3027.6095 -0.83283381 -0.038020862 -0.25086296 -2.2096176 -3027.6095 0 688500 -3027.6095 -3027.6095 0.20766384 0.048688425 0.70212742 -0.12782433 -3027.6095 0 688600 -3027.6095 -3027.6095 -0.031561903 -0.018083138 0.035669824 -0.1122724 -3027.6095 0 688700 -3027.6095 -3027.6095 -0.014713988 -0.056909887 -0.1100094 0.12277732 -3027.6095 0 688800 -3027.6095 -3027.6095 0.012526033 0.0066070888 0.012132779 0.01883823 -3027.6095 0 688829 -3027.6095 -3027.6095 -0.0056849814 -0.012972205 -0.032044917 0.027962178 -3027.6095 0 Loop time of 2.33553 on 1 procs for 654 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 = -3027.60386087 -3027.60946275 -3027.60946275 Force two-norm initial, final = 6.48203 4.63633e-05 Force max component initial, final = 4.64001 3.03957e-05 Final line search alpha, max atom move = 1 3.03957e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 73.38 Neigh | 0.29579 | 0.29579 | 0.29579 | 0.0 | 12.66 Comm | 0.077637 | 0.077637 | 0.077637 | 0.0 | 3.32 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Other | | 0.2472 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 688829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688829 -3026.4404 -3026.4404 6145.9509 2738.0933 -1678.1421 17377.902 -3026.4404 0 688900 -3026.503 -3026.503 345.19258 508.88564 309.22452 217.46759 -3026.503 0 689000 -3026.504 -3026.504 323.90626 380.65498 423.87903 167.18477 -3026.504 0 689100 -3026.5041 -3026.5041 6.6508772 8.7308795 24.646124 -13.424372 -3026.5041 0 689200 -3026.5041 -3026.5041 -2.0540059 -3.1615052 -3.7753964 0.77488401 -3026.5041 0 689300 -3026.5041 -3026.5041 -0.65595747 -0.21488366 -0.83443718 -0.91855158 -3026.5041 0 689400 -3026.5041 -3026.5041 -0.078502232 -0.051726702 -0.17353543 -0.010244565 -3026.5041 0 689427 -3026.5041 -3026.5041 0.39602424 0.28439352 0.93512669 -0.031447487 -3026.5041 0 Loop time of 2.42627 on 1 procs for 598 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 = -3026.44043073 -3026.50409427 -3026.50409427 Force two-norm initial, final = 17.5449 0.00097813 Force max component initial, final = 16.4821 0.000887178 Final line search alpha, max atom move = 1 0.000887178 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6227 | 1.6227 | 1.6227 | 0.0 | 66.88 Neigh | 0.48033 | 0.48033 | 0.48033 | 0.0 | 19.80 Comm | 0.093554 | 0.093554 | 0.093554 | 0.0 | 3.86 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.03 Other | | 0.2288 | | | 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 200 Dangerous builds = 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 : 689427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689427 -3024.6783 -3024.6783 9511.6038 1580.411 -565.77265 27520.173 -3024.6783 0 689500 -3024.8285 -3024.8285 -3163.6149 218.58909 -3995.6579 -5713.7759 -3024.8285 0 689600 -3024.831 -3024.831 11.099957 9.467802 15.151398 8.6806701 -3024.831 0 689700 -3024.831 -3024.831 -2.1400151 -7.856463 -0.79353312 2.2299509 -3024.831 0 689800 -3024.831 -3024.831 -2.3197012 -3.3140587 -7.3495173 3.7044723 -3024.831 0 689900 -3024.831 -3024.831 0.76912575 0.11196122 4.9977693 -2.8023533 -3024.831 0 690000 -3024.831 -3024.831 0.0021968235 -0.26339301 0.15614027 0.11384322 -3024.831 0 690100 -3024.831 -3024.831 0.04491145 -0.030230827 0.10860278 0.056362398 -3024.831 0 690200 -3024.831 -3024.831 -0.0014617581 -0.001487705 -0.0013721112 -0.0015254582 -3024.831 0 690300 -3024.831 -3024.831 -5.3214309e-06 -1.5885265e-05 3.3109594e-05 -3.3188622e-05 -3024.831 0 690400 -3024.831 -3024.831 5.4086982e-08 -1.232986e-07 -1.5067254e-09 2.8706627e-07 -3024.831 0 690418 -3024.831 -3024.831 -2.0140511e-09 -6.1284775e-08 2.951133e-08 2.5731291e-08 -3024.831 0 Loop time of 3.64463 on 1 procs for 991 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 = -3024.67827406 -3024.83099605 -3024.83099605 Force two-norm initial, final = 27.4102 1.42081e-10 Force max component initial, final = 26.1081 5.81682e-11 Final line search alpha, max atom move = 1 5.81682e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5837 | 2.5837 | 2.5837 | 0.0 | 70.89 Neigh | 0.58917 | 0.58917 | 0.58917 | 0.0 | 16.17 Comm | 0.13568 | 0.13568 | 0.13568 | 0.0 | 3.72 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.03 Other | | 0.3347 | | | 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: 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 = 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 : 690418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690418 -3022.6469 -3022.6469 11376.842 173.03508 353.15987 33604.331 -3022.6469 0 690500 -3022.8635 -3022.8635 -360.21683 775.09958 -1295.2418 -560.50832 -3022.8635 0 690600 -3022.8653 -3022.8653 -50.344732 -9.1558712 -85.308846 -56.569479 -3022.8653 0 690700 -3022.8653 -3022.8653 -1.7474617 -5.1785233 2.6883282 -2.7521899 -3022.8653 0 690800 -3022.8654 -3022.8654 -0.63938924 -1.2420569 -0.78342359 0.10731276 -3022.8654 0 690900 -3022.8654 -3022.8654 1.9295077 0.38791952 1.6711551 3.7294486 -3022.8654 0 691000 -3022.8654 -3022.8654 -0.38558431 -0.62613562 -0.18822113 -0.34239619 -3022.8654 0 691100 -3022.8654 -3022.8654 -0.051695035 0.020245479 -0.11776787 -0.057562715 -3022.8654 0 691200 -3022.8654 -3022.8654 0.017597223 0.021720362 0.011094458 0.019976848 -3022.8654 0 691300 -3022.8654 -3022.8654 0.00029532811 0.0012770272 -0.00010232573 -0.00028871713 -3022.8654 0 691400 -3022.8654 -3022.8654 0.00014590918 -0.00028082519 0.001944526 -0.0012259733 -3022.8654 0 691500 -3022.8654 -3022.8654 8.9025885e-07 5.3679892e-06 9.3333802e-06 -1.2030593e-05 -3022.8654 0 691576 -3022.8654 -3022.8654 -1.591924e-08 -6.9502712e-08 -2.3254627e-08 4.499962e-08 -3022.8654 0 Loop time of 4.15177 on 1 procs for 1158 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 = -3022.64685388 -3022.86535132 -3022.86535132 Force two-norm initial, final = 33.4024 1.23512e-10 Force max component initial, final = 31.8925 6.6002e-11 Final line search alpha, max atom move = 1 6.6002e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.058 | 3.058 | 3.058 | 0.0 | 73.65 Neigh | 0.49686 | 0.49686 | 0.49686 | 0.0 | 11.97 Comm | 0.16404 | 0.16404 | 0.16404 | 0.0 | 3.95 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.03 Other | | 0.4312 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 691576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691576 -3020.6032 -3020.6032 12061.836 -592.52249 830.50909 35947.523 -3020.6032 0 691600 -3020.8208 -3020.8208 842.72206 1116.6877 -3621.5092 5032.9877 -3020.8208 0 691700 -3020.8434 -3020.8434 704.28251 -111.57144 1798.2975 426.12147 -3020.8434 0 691800 -3020.844 -3020.844 -73.571618 -91.380162 -54.031103 -75.30359 -3020.844 0 691900 -3020.844 -3020.844 9.0690951 54.816604 -22.571584 -5.037735 -3020.844 0 692000 -3020.844 -3020.844 0.73601686 -0.46848719 0.94598848 1.7305493 -3020.844 0 692100 -3020.844 -3020.844 -0.69361203 -2.5538762 -1.8629624 2.3360025 -3020.844 0 692184 -3020.844 -3020.844 -0.14446755 -0.21452207 -0.023085329 -0.19579524 -3020.844 0 Loop time of 2.29643 on 1 procs for 608 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.60320079 -3020.84401703 -3020.84401703 Force two-norm initial, final = 35.6993 0.000421904 Force max component initial, final = 34.1326 0.000203821 Final line search alpha, max atom move = 1 0.000203821 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 61.98 Neigh | 0.484 | 0.484 | 0.484 | 0.0 | 21.08 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 5.67 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.03 Other | | 0.2579 | | | 11.23 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: 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 = 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 : 692184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692184 -3018.6968 -3018.6968 11504.993 -1424.3051 1034.8678 34904.416 -3018.6968 0 692200 -3018.8911 -3018.8911 -698.49981 -1114.6076 -1041.0486 60.15675 -3018.8911 0 692300 -3018.9197 -3018.9197 -212.05972 -348.09787 -175.47202 -112.60928 -3018.9197 0 692400 -3018.9211 -3018.9211 30.410485 -72.877413 97.705429 66.403437 -3018.9211 0 692500 -3018.9211 -3018.9211 -59.677023 -89.133099 -46.614062 -43.283908 -3018.9211 0 692600 -3018.9211 -3018.9211 -3.6452735 0.028711557 -2.4230586 -8.5414734 -3018.9211 0 692700 -3018.9211 -3018.9211 1.414704 -6.1952452 3.7958404 6.643517 -3018.9211 0 692778 -3018.9211 -3018.9211 0.096212608 -0.076546772 0.12389776 0.24128684 -3018.9211 0 Loop time of 1.82896 on 1 procs for 594 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 = -3018.6968058 -3018.92110804 -3018.92110804 Force two-norm initial, final = 34.674 0.000332542 Force max component initial, final = 33.1593 0.000229213 Final line search alpha, max atom move = 1 0.000229213 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 63.60 Neigh | 0.40325 | 0.40325 | 0.40325 | 0.0 | 22.05 Comm | 0.086193 | 0.086193 | 0.086193 | 0.0 | 4.71 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.04 Other | | 0.1755 | | | 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: 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 = 269 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 : 692778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692778 -3018.2839 -3018.2839 3472.0633 814.80214 -1015.9189 10617.307 -3018.2839 0 692800 -3018.3042 -3018.3042 588.12191 1797.3137 -540.53445 507.58646 -3018.3042 0 692900 -3018.3062 -3018.3062 -612.92831 -650.47657 -727.08054 -461.22781 -3018.3062 0 693000 -3018.3063 -3018.3063 6.8417424 15.662764 -15.022497 19.88496 -3018.3063 0 693100 -3018.3063 -3018.3063 -8.4366196 -5.4726213 -17.981529 -1.8557081 -3018.3063 0 693200 -3018.3063 -3018.3063 4.7332446 2.5963596 3.5267817 8.0765924 -3018.3063 0 693300 -3018.3063 -3018.3063 0.18737033 0.13294041 0.031215457 0.39795511 -3018.3063 0 693400 -3018.3063 -3018.3063 0.026089791 0.15100441 -0.055347615 -0.017387418 -3018.3063 0 693500 -3018.3063 -3018.3063 -0.007851114 -0.096658092 0.094636829 -0.021532079 -3018.3063 0 693600 -3018.3063 -3018.3063 -1.3477755e-06 5.2956798e-05 4.704273e-05 -0.00010404285 -3018.3063 0 693686 -3018.3063 -3018.3063 6.6459517e-07 3.3622718e-07 1.4950359e-07 1.5080547e-06 -3018.3063 0 Loop time of 3.38478 on 1 procs for 908 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 = -3018.28387454 -3018.30634275 -3018.30634275 Force two-norm initial, final = 10.6014 2.01724e-09 Force max component initial, final = 10.0916 1.43337e-09 Final line search alpha, max atom move = 1 1.43337e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3834 | 2.3834 | 2.3834 | 0.0 | 70.41 Neigh | 0.55743 | 0.55743 | 0.55743 | 0.0 | 16.47 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 3.29 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Other | | 0.3314 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 226 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693686 -3016.3721 -3016.3721 10823.954 -1507.5314 837.83129 33141.562 -3016.3721 0 693700 -3016.5366 -3016.5366 -345.98585 6623.6922 -11322.371 3660.721 -3016.5366 0 693800 -3016.5661 -3016.5661 -516.27728 -742.71866 -956.44745 150.33427 -3016.5661 0 693900 -3016.5666 -3016.5666 -45.472723 -66.771695 -71.889544 2.2430706 -3016.5666 0 694000 -3016.5666 -3016.5666 -10.922846 -9.9379263 -0.13936331 -22.691249 -3016.5666 0 694100 -3016.5666 -3016.5666 -1.4812586 -1.4815359 -1.1113403 -1.8508997 -3016.5666 0 694200 -3016.5666 -3016.5666 0.77396298 -2.8546568 3.0658869 2.1106589 -3016.5666 0 694300 -3016.5666 -3016.5666 -0.12732336 -1.1547747 0.90917059 -0.13636595 -3016.5666 0 694400 -3016.5666 -3016.5666 -0.058315222 0.63891476 0.37764752 -1.191508 -3016.5666 0 694500 -3016.5666 -3016.5666 -0.0020033737 0.017692076 0.0057940305 -0.029496228 -3016.5666 0 694600 -3016.5666 -3016.5666 -0.00014917699 -0.00028254907 -0.0001976929 3.2710989e-05 -3016.5666 0 694613 -3016.5666 -3016.5666 1.0727406e-05 8.597757e-06 1.4836979e-05 8.7474817e-06 -3016.5666 0 Loop time of 3.71026 on 1 procs for 927 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 = -3016.37209774 -3016.56657966 -3016.56657966 Force two-norm initial, final = 32.8522 2.42317e-08 Force max component initial, final = 31.506 1.41111e-08 Final line search alpha, max atom move = 1 1.41111e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5793 | 2.5793 | 2.5793 | 0.0 | 69.52 Neigh | 0.70992 | 0.70992 | 0.70992 | 0.0 | 19.13 Comm | 0.087737 | 0.087737 | 0.087737 | 0.0 | 2.36 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.03 Other | | 0.3319 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 271 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694613 -3014.9231 -3014.9231 9104.1401 -1834.7536 810.45947 28336.714 -3014.9231 0 694700 -3015.0684 -3015.0684 331.56644 937.43777 -554.35961 611.62117 -3015.0684 0 694800 -3015.0697 -3015.0697 26.876835 21.573431 54.252859 4.8042136 -3015.0697 0 694900 -3015.0698 -3015.0698 -36.883577 -31.471771 -40.106319 -39.072641 -3015.0698 0 695000 -3015.0698 -3015.0698 -1.6341175 -2.5930502 -0.69278525 -1.6165172 -3015.0698 0 695100 -3015.0698 -3015.0698 0.11417208 0.56331384 -0.98648501 0.7656874 -3015.0698 0 695200 -3015.0698 -3015.0698 -0.067402624 0.44038607 -0.36333414 -0.2792598 -3015.0698 0 695300 -3015.0698 -3015.0698 -0.0088298643 -0.025803024 0.011153857 -0.011840425 -3015.0698 0 695400 -3015.0698 -3015.0698 -0.0020805916 0.0015228694 -0.013036553 0.005271909 -3015.0698 0 695500 -3015.0698 -3015.0698 -0.00086345792 -0.00028097902 -0.00066303242 -0.0016463623 -3015.0698 0 695594 -3015.0698 -3015.0698 -3.3073851e-05 -0.00012518415 -3.5306085e-05 6.1268683e-05 -3015.0698 0 Loop time of 3.76606 on 1 procs for 981 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 = -3014.92308966 -3015.0697956 -3015.0697956 Force two-norm initial, final = 28.1444 1.59059e-07 Force max component initial, final = 26.9518 1.19126e-07 Final line search alpha, max atom move = 1 1.19126e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6325 | 2.6325 | 2.6325 | 0.0 | 69.90 Neigh | 0.61889 | 0.61889 | 0.61889 | 0.0 | 16.43 Comm | 0.20868 | 0.20868 | 0.20868 | 0.0 | 5.54 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.03 Other | | 0.3045 | | | 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: 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 = 254 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695594 -3013.7159 -3013.7159 7516.3614 -1866.7092 605.40649 23810.387 -3013.7159 0 695600 -3013.7847 -3013.7847 -742.92479 -527.18746 837.45776 -2539.0447 -3013.7847 0 695700 -3013.8198 -3013.8198 -375.44579 -922.05329 -276.34463 72.060547 -3013.8198 0 695800 -3013.8204 -3013.8204 -20.718362 32.470086 -101.52589 6.900719 -3013.8204 0 695900 -3013.8204 -3013.8204 -40.312944 9.2090501 -60.632939 -69.514944 -3013.8204 0 696000 -3013.8204 -3013.8204 0.52544681 0.87283803 0.91539349 -0.2118911 -3013.8204 0 696100 -3013.8204 -3013.8204 -0.1197923 -0.23314756 -1.0989339 0.97270456 -3013.8204 0 696200 -3013.8204 -3013.8204 -0.059835694 0.060642944 0.29585684 -0.53600686 -3013.8204 0 696300 -3013.8204 -3013.8204 0.27412328 0.18991382 1.2696857 -0.63722965 -3013.8204 0 696351 -3013.8204 -3013.8204 0.019284658 -0.018081534 0.033782233 0.042153274 -3013.8204 0 Loop time of 2.92307 on 1 procs for 757 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.71591585 -3013.82043 -3013.82043 Force two-norm initial, final = 23.66 9.92175e-05 Force max component initial, final = 22.6567 4.01105e-05 Final line search alpha, max atom move = 1 4.01105e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9685 | 1.9685 | 1.9685 | 0.0 | 67.34 Neigh | 0.51664 | 0.51664 | 0.51664 | 0.0 | 17.67 Comm | 0.17389 | 0.17389 | 0.17389 | 0.0 | 5.95 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.03 Other | | 0.2629 | | | 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: 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 = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696351 -3012.7461 -3012.7461 5993.425 -1722.7375 542.40719 19160.605 -3012.7461 0 696400 -3012.8115 -3012.8115 -869.72821 -1117.4369 -903.85748 -587.8903 -3012.8115 0 696500 -3012.8148 -3012.8148 -33.736129 -71.933401 -28.306888 -0.96809941 -3012.8148 0 696600 -3012.8149 -3012.8149 54.874673 89.923443 18.876261 55.824316 -3012.8149 0 696700 -3012.8149 -3012.8149 -0.2941246 -1.7113955 1.535436 -0.70641421 -3012.8149 0 696800 -3012.8149 -3012.8149 0.04550769 0.088040882 0.012485758 0.035996431 -3012.8149 0 696900 -3012.8149 -3012.8149 0.1332297 0.048028314 0.10813495 0.24352584 -3012.8149 0 697000 -3012.8149 -3012.8149 0.099662353 0.074489037 0.26328186 -0.038783838 -3012.8149 0 697073 -3012.8149 -3012.8149 0.022251359 0.1178749 -0.080451212 0.029330384 -3012.8149 0 Loop time of 2.64469 on 1 procs for 722 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 = -3012.74607615 -3012.81491865 -3012.81491865 Force two-norm initial, final = 19.0575 0.000140121 Force max component initial, final = 18.2391 0.000112244 Final line search alpha, max atom move = 1 0.000112244 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0308 | 2.0308 | 2.0308 | 0.0 | 76.79 Neigh | 0.30419 | 0.30419 | 0.30419 | 0.0 | 11.50 Comm | 0.068892 | 0.068892 | 0.068892 | 0.0 | 2.60 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.03 Other | | 0.2398 | | | 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: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59607 Ave neighs/atom = 513.853 Neighbor list builds = 162 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697073 -3012.0043 -3012.0043 4622.293 -1349.656 481.13328 14735.402 -3012.0043 0 697100 -3012.0416 -3012.0416 319.66132 129.9286 223.02513 606.03024 -3012.0416 0 697200 -3012.0453 -3012.0453 -98.058879 -166.97662 -62.555517 -64.644503 -3012.0453 0 697300 -3012.0454 -3012.0454 -3.5626811 -3.2411834 -6.4221522 -1.0247076 -3012.0454 0 697400 -3012.0454 -3012.0454 3.4018449 2.8198226 6.7218904 0.66382183 -3012.0454 0 697500 -3012.0454 -3012.0454 4.164038 13.496261 -5.3457998 4.3416523 -3012.0454 0 697600 -3012.0454 -3012.0454 0.085648161 -0.24194366 0.79896793 -0.30007979 -3012.0454 0 697700 -3012.0454 -3012.0454 0.47518167 0.035195963 -0.61068487 2.0010339 -3012.0454 0 697800 -3012.0454 -3012.0454 0.021757133 -0.22252613 0.63241837 -0.34462084 -3012.0454 0 697900 -3012.0454 -3012.0454 -0.087254233 -0.20988313 -0.029385107 -0.02249446 -3012.0454 0 698000 -3012.0454 -3012.0454 -5.3933067e-06 -2.4514607e-06 -6.6498721e-06 -7.0785874e-06 -3012.0454 0 698052 -3012.0454 -3012.0454 -3.9436328e-07 -3.601476e-07 -1.321241e-07 -6.9081815e-07 -3012.0454 0 Loop time of 3.52455 on 1 procs for 979 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 = -3012.00434389 -3012.04537707 -3012.04537707 Force two-norm initial, final = 14.6523 3.33568e-09 Force max component initial, final = 14.031 8.73148e-10 Final line search alpha, max atom move = 1 8.73148e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5333 | 2.5333 | 2.5333 | 0.0 | 71.88 Neigh | 0.43594 | 0.43594 | 0.43594 | 0.0 | 12.37 Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 4.70 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.03 Other | | 0.3884 | | | 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: 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 = 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 : 698052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698052 -3011.4833 -3011.4833 3204.4556 -1046.5035 305.13769 10354.733 -3011.4833 0 698100 -3011.5031 -3011.5031 -507.17856 -119.12031 -1330.9306 -71.484832 -3011.5031 0 698200 -3011.5038 -3011.5038 -25.99505 -10.892318 4.4896707 -71.582502 -3011.5038 0 698300 -3011.5039 -3011.5039 -3.4983513 -14.175088 10.951641 -7.2716074 -3011.5039 0 698400 -3011.5039 -3011.5039 -0.74736037 -0.85776565 -0.38069406 -1.0036214 -3011.5039 0 698500 -3011.5039 -3011.5039 0.034161379 -0.077410469 0.19655622 -0.01666161 -3011.5039 0 698594 -3011.5039 -3011.5039 0.077242206 0.13375006 -0.060411608 0.15838816 -3011.5039 0 Loop time of 2.21964 on 1 procs for 542 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 = -3011.48333955 -3011.50385718 -3011.50385718 Force two-norm initial, final = 10.3007 0.000304656 Force max component initial, final = 9.86218 0.000150854 Final line search alpha, max atom move = 1 0.000150854 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 67.03 Neigh | 0.40912 | 0.40912 | 0.40912 | 0.0 | 18.43 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 4.74 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.03 Other | | 0.2167 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 698594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698594 -3011.1754 -3011.1754 1870.8748 -628.40143 150.32768 6090.6982 -3011.1754 0 698600 -3011.18 -3011.18 -240.85728 -194.91928 242.47404 -770.12659 -3011.18 0 698700 -3011.1826 -3011.1826 -28.971993 -52.664894 -40.764479 6.513394 -3011.1826 0 698800 -3011.1826 -3011.1826 7.9600219 10.308541 0.30847204 13.263053 -3011.1826 0 698900 -3011.1826 -3011.1826 -0.48535339 -0.99882636 -0.090345267 -0.36688856 -3011.1826 0 699000 -3011.1826 -3011.1826 -0.020474331 -0.39270463 -0.12278074 0.45406237 -3011.1826 0 699100 -3011.1826 -3011.1826 0.0053886785 -0.002119966 0.012033855 0.0062521463 -3011.1826 0 699200 -3011.1826 -3011.1826 0.0013219287 -0.0033804271 -0.0044514866 0.0117977 -3011.1826 0 699299 -3011.1826 -3011.1826 -2.617211e-07 7.5197715e-06 -1.2713113e-05 4.4081783e-06 -3011.1826 0 Loop time of 2.57228 on 1 procs for 705 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 = -3011.17538764 -3011.18259798 -3011.18259798 Force two-norm initial, final = 6.05846 1.95758e-07 Force max component initial, final = 5.80199 4.37383e-08 Final line search alpha, max atom move = 1 4.37383e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8536 | 1.8536 | 1.8536 | 0.0 | 72.06 Neigh | 0.3089 | 0.3089 | 0.3089 | 0.0 | 12.01 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 4.82 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.04 Other | | 0.2848 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699299 -3011.0787 -3011.0787 683.94754 -38.081146 92.738977 1997.1848 -3011.0787 0 699300 -3011.0788 -3011.0788 -423.41695 -511.06568 -474.07317 -285.11199 -3011.0788 0 699400 -3011.0795 -3011.0795 4.2620427 6.7440817 11.364242 -5.3221955 -3011.0795 0 699500 -3011.0795 -3011.0795 3.8722089 1.968112 4.9905681 4.6579466 -3011.0795 0 699600 -3011.0795 -3011.0795 0.88745864 1.0769399 -0.14383884 1.7292749 -3011.0795 0 699700 -3011.0795 -3011.0795 -0.23459734 -0.14467154 -0.20257103 -0.35654946 -3011.0795 0 699800 -3011.0795 -3011.0795 -0.077881615 0.084169757 -0.10111586 -0.21669874 -3011.0795 0 699900 -3011.0795 -3011.0795 -0.0043879853 0.0073297485 0.015767942 -0.036261646 -3011.0795 0 700000 -3011.0795 -3011.0795 -0.015847813 0.015984135 0.13695325 -0.20048082 -3011.0795 0 700100 -3011.0795 -3011.0795 0.0036876449 0.0007038135 0.0069794103 0.0033797109 -3011.0795 0 700200 -3011.0795 -3011.0795 4.7062645e-06 -1.6075915e-05 2.6435611e-05 3.7590975e-06 -3011.0795 0 700300 -3011.0795 -3011.0795 -1.3401349e-06 -7.1614893e-06 1.8187631e-06 1.3223216e-06 -3011.0795 0 700400 -3011.0795 -3011.0795 -6.4298411e-08 -5.6381539e-08 -2.6151124e-08 -1.1036257e-07 -3011.0795 0 700427 -3011.0795 -3011.0795 -7.1764481e-08 -2.057487e-07 2.1418466e-07 -2.2372941e-07 -3011.0795 0 Loop time of 3.99391 on 1 procs for 1128 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.07872002 -3011.07949766 -3011.07949766 Force two-norm initial, final = 1.97685 3.82159e-10 Force max component initial, final = 1.90271 2.13147e-10 Final line search alpha, max atom move = 1 2.13147e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1661 | 3.1661 | 3.1661 | 0.0 | 79.27 Neigh | 0.24003 | 0.24003 | 0.24003 | 0.0 | 6.01 Comm | 0.21225 | 0.21225 | 0.21225 | 0.0 | 5.31 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.03 Other | | 0.3738 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700427 -3011.1913 -3011.1913 -565.70577 248.0776 52.575558 -1997.7705 -3011.1913 0 700500 -3011.1921 -3011.1921 13.063687 22.943167 4.3453183 11.902576 -3011.1921 0 700600 -3011.1921 -3011.1921 8.9426043 6.73374 11.987057 8.107016 -3011.1921 0 700700 -3011.1921 -3011.1921 0.37227546 0.9036499 2.9668312 -2.7536548 -3011.1921 0 700800 -3011.1921 -3011.1921 -0.028820003 -0.23143918 -0.2681843 0.41316347 -3011.1921 0 700900 -3011.1921 -3011.1921 -0.00029779981 -0.00097221354 0.00036600341 -0.00028718931 -3011.1921 0 701000 -3011.1921 -3011.1921 -7.1514577e-07 -7.5577969e-07 -8.0639153e-07 -5.8326608e-07 -3011.1921 0 701067 -3011.1921 -3011.1921 -2.4150857e-08 -6.678598e-09 -4.0457695e-08 -2.5316277e-08 -3011.1921 0 Loop time of 2.40679 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 = -3011.19126048 -3011.19208735 -3011.19208735 Force two-norm initial, final = 1.9948 7.94669e-11 Force max component initial, final = 1.90334 3.85441e-11 Final line search alpha, max atom move = 1 3.85441e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8652 | 1.8652 | 1.8652 | 0.0 | 77.50 Neigh | 0.27473 | 0.27473 | 0.27473 | 0.0 | 11.41 Comm | 0.090647 | 0.090647 | 0.090647 | 0.0 | 3.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.03 Other | | 0.1753 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 701067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701067 -3011.5136 -3011.5136 -1785.3303 669.13234 -88.703612 -5936.4196 -3011.5136 0 701100 -3011.5203 -3011.5203 -154.79125 -40.208552 -473.8354 49.670188 -3011.5203 0 701200 -3011.5208 -3011.5208 -26.246208 -20.816245 -46.518436 -11.403943 -3011.5208 0 701300 -3011.5208 -3011.5208 -0.86730819 -1.1653741 -6.0094502 4.5728997 -3011.5208 0 701400 -3011.5208 -3011.5208 2.4723674 -0.82216909 1.4077082 6.8315631 -3011.5208 0 701500 -3011.5208 -3011.5208 1.2526326 -0.079707321 2.2661541 1.5714511 -3011.5208 0 701600 -3011.5208 -3011.5208 -0.15967734 -0.39163322 -0.13827121 0.050872415 -3011.5208 0 701700 -3011.5208 -3011.5208 -0.45779844 -0.88742605 -0.4413213 -0.044647964 -3011.5208 0 701800 -3011.5208 -3011.5208 0.046011125 0.047517329 0.029982299 0.060533745 -3011.5208 0 701900 -3011.5208 -3011.5208 0.00042684588 -0.00021108959 0.00035169661 0.0011399306 -3011.5208 0 702000 -3011.5208 -3011.5208 2.5869751e-06 4.8930235e-06 -1.7072911e-05 1.9940813e-05 -3011.5208 0 702100 -3011.5208 -3011.5208 -2.1371995e-06 1.2209243e-06 -8.4498146e-06 8.1729172e-07 -3011.5208 0 702200 -3011.5208 -3011.5208 -6.5208539e-08 -7.3207212e-08 -1.4470588e-07 2.2287477e-08 -3011.5208 0 702216 -3011.5208 -3011.5208 -7.2576163e-08 -4.6050246e-08 9.9832265e-09 -1.8166147e-07 -3011.5208 0 Loop time of 4.17795 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 = -3011.51355116 -3011.52082018 -3011.52082018 Force two-norm initial, final = 5.91074 2.34635e-10 Force max component initial, final = 5.65563 1.73069e-10 Final line search alpha, max atom move = 1 1.73069e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2186 | 3.2186 | 3.2186 | 0.0 | 77.04 Neigh | 0.44774 | 0.44774 | 0.44774 | 0.0 | 10.72 Comm | 0.095771 | 0.095771 | 0.095771 | 0.0 | 2.29 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.03 Other | | 0.4141 | | | 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: 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 = 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 : 702216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702216 -3012.0506 -3012.0506 -2988.1631 1032.2286 -232.77996 -9763.9381 -3012.0506 0 702300 -3012.0702 -3012.0702 164.72376 17.791685 39.150444 437.22915 -3012.0702 0 702400 -3012.0706 -3012.0706 -20.955023 -69.732082 7.93144 -1.0644257 -3012.0706 0 702500 -3012.0706 -3012.0706 -28.902954 -34.542695 10.339473 -62.505639 -3012.0706 0 702600 -3012.0706 -3012.0706 0.7473873 3.3184391 -1.2612302 0.18495298 -3012.0706 0 702700 -3012.0706 -3012.0706 0.46341137 0.72196837 0.12592807 0.54233767 -3012.0706 0 702763 -3012.0706 -3012.0706 0.68785081 0.58365165 1.6638313 -0.18393055 -3012.0706 0 Loop time of 2.24005 on 1 procs for 547 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 = -3012.05059162 -3012.07060932 -3012.07060932 Force two-norm initial, final = 9.71632 0.00176392 Force max component initial, final = 9.30113 0.00158472 Final line search alpha, max atom move = 1 0.00158472 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 67.16 Neigh | 0.4359 | 0.4359 | 0.4359 | 0.0 | 19.46 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 6.65 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.03 Other | | 0.1499 | | | 6.69 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: 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 = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702763 -3012.8083 -3012.8083 -4305.4762 1097.4404 -455.47672 -13558.392 -3012.8083 0 702800 -3012.8451 -3012.8451 88.834473 31.343483 454.44894 -219.28901 -3012.8451 0 702900 -3012.8475 -3012.8475 -5.0184917 -7.1492142 11.096746 -19.003007 -3012.8475 0 703000 -3012.8475 -3012.8475 0.29552638 -10.83896 14.510896 -2.7853572 -3012.8475 0 703100 -3012.8475 -3012.8475 -4.2739125 -3.9747578 -6.7347172 -2.1122625 -3012.8475 0 703163 -3012.8475 -3012.8475 -0.6429544 -0.97316487 -0.4991092 -0.45658912 -3012.8475 0 Loop time of 1.83395 on 1 procs for 400 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 = -3012.80826704 -3012.84754615 -3012.84754615 Force two-norm initial, final = 13.4666 0.00140853 Force max component initial, final = 12.9135 0.000926625 Final line search alpha, max atom move = 1 0.000926625 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 62.76 Neigh | 0.44634 | 0.44634 | 0.44634 | 0.0 | 24.34 Comm | 0.095116 | 0.095116 | 0.095116 | 0.0 | 5.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.03 Other | | 0.141 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 212 Dangerous builds = 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 : 703163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703163 -3013.7951 -3013.7951 -5435.4171 1386.2854 -490.77935 -17201.757 -3013.7951 0 703200 -3013.8551 -3013.8551 557.0433 384.35469 1467.5846 -180.80942 -3013.8551 0 703300 -3013.8596 -3013.8596 -165.76542 -391.62052 107.54189 -213.21763 -3013.8596 0 703400 -3013.8597 -3013.8597 1.9432407 36.062404 -35.588853 5.3561705 -3013.8597 0 703500 -3013.8597 -3013.8597 3.8647415 6.5245768 1.4175142 3.6521335 -3013.8597 0 703598 -3013.8597 -3013.8597 -0.78593798 -1.4776337 -0.53091125 -0.34926902 -3013.8597 0 Loop time of 1.99028 on 1 procs for 435 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 = -3013.79511303 -3013.85970566 -3013.85970566 Force two-norm initial, final = 17.0859 0.00158358 Force max component initial, final = 16.3795 0.00140651 Final line search alpha, max atom move = 1 0.00140651 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2813 | 1.2813 | 1.2813 | 0.0 | 64.38 Neigh | 0.4385 | 0.4385 | 0.4385 | 0.0 | 22.03 Comm | 0.084411 | 0.084411 | 0.084411 | 0.0 | 4.24 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.03 Other | | 0.1855 | | | 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: 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 = 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 : 703598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703598 -3015.0191 -3015.0191 -6649.9687 1464.3096 -656.31578 -20757.9 -3015.0191 0 703600 -3015.0249 -3015.0249 -3366.6779 -5144.3842 -4828.7412 -126.90828 -3015.0249 0 703700 -3015.1147 -3015.1147 419.80941 128.2065 747.52083 383.70092 -3015.1147 0 703800 -3015.1151 -3015.1151 -20.017002 -66.999222 11.604037 -4.6558222 -3015.1151 0 703900 -3015.1152 -3015.1152 -21.003151 -20.155894 -44.777376 1.9238182 -3015.1152 0 703963 -3015.1152 -3015.1152 1.5693291 0.68792692 0.35466003 3.6654003 -3015.1152 0 Loop time of 1.7865 on 1 procs for 365 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 = -3015.01914752 -3015.11516815 -3015.11516815 Force two-norm initial, final = 20.6092 0.00367653 Force max component initial, final = 19.7594 0.00348909 Final line search alpha, max atom move = 1 0.00348909 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 56.09 Neigh | 0.55503 | 0.55503 | 0.55503 | 0.0 | 31.07 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 5.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.03 Other | | 0.1253 | | | 7.01 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: 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 = 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 : 703963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703963 -3016.4864 -3016.4864 -7721.6665 1472.1589 -683.83729 -23953.321 -3016.4864 0 704000 -3016.6075 -3016.6075 -449.0764 -636.83968 -317.55792 -392.8316 -3016.6075 0 704100 -3016.6179 -3016.6179 -33.409461 -10.662317 -12.073485 -77.492583 -3016.6179 0 704200 -3016.618 -3016.618 4.5095097 4.9735575 -3.1186581 11.67363 -3016.618 0 704300 -3016.618 -3016.618 0.11185314 0.41740684 1.0655051 -1.1473525 -3016.618 0 704400 -3016.618 -3016.618 0.21498461 0.33937196 0.93865679 -0.63307491 -3016.618 0 704462 -3016.618 -3016.618 0.12393126 0.1946879 0.073303345 0.10380254 -3016.618 0 Loop time of 1.75503 on 1 procs for 499 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 = -3016.48635753 -3016.6179771 -3016.6179771 Force two-norm initial, final = 23.7829 0.000349115 Force max component initial, final = 22.7923 0.000185159 Final line search alpha, max atom move = 1 0.000185159 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 61.52 Neigh | 0.45073 | 0.45073 | 0.45073 | 0.0 | 25.68 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 5.79 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.03 Other | | 0.1222 | | | 6.96 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 = 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 : 704462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704462 -3018.1919 -3018.1919 -8836.3077 1303.2979 -749.4001 -27062.821 -3018.1919 0 704500 -3018.3513 -3018.3513 -1256.9375 -1284.0189 -1734.121 -752.67244 -3018.3513 0 704600 -3018.3627 -3018.3627 -269.0838 -385.78772 -310.91844 -110.54522 -3018.3627 0 704700 -3018.3628 -3018.3628 43.592595 69.469079 88.714981 -27.406275 -3018.3628 0 704800 -3018.3628 -3018.3628 -11.402368 -7.8762522 -19.757425 -6.573427 -3018.3628 0 704900 -3018.3628 -3018.3628 -1.9726886 -6.8285713 -2.346247 3.2567526 -3018.3628 0 705000 -3018.3628 -3018.3628 -2.8468302 -3.3241513 -2.3923099 -2.8240293 -3018.3628 0 705100 -3018.3628 -3018.3628 -0.64398752 -0.81452763 -0.38787591 -0.72955901 -3018.3628 0 705127 -3018.3628 -3018.3628 0.069246285 0.12972961 0.047779401 0.030229841 -3018.3628 0 Loop time of 2.93292 on 1 procs for 665 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 = -3018.19188507 -3018.36278285 -3018.36278285 Force two-norm initial, final = 26.8487 0.000275945 Force max component initial, final = 25.7398 0.000123315 Final line search alpha, max atom move = 1 0.000123315 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.865 | 1.865 | 1.865 | 0.0 | 63.59 Neigh | 0.63134 | 0.63134 | 0.63134 | 0.0 | 21.53 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 4.22 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.03 Other | | 0.3119 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 266 Dangerous builds = 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 : 705127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705127 -3020.1136 -3020.1136 -9621.2998 964.40254 -588.36331 -29239.939 -3020.1136 0 705200 -3020.3138 -3020.3138 481.5036 3116.3932 1118.3376 -2790.2199 -3020.3138 0 705300 -3020.3176 -3020.3176 64.439815 222.07004 -29.192646 0.44205468 -3020.3176 0 705400 -3020.3177 -3020.3177 1.4723005 9.7399669 0.14812404 -5.4711895 -3020.3177 0 705500 -3020.3177 -3020.3177 21.046374 16.136409 33.829497 13.173215 -3020.3177 0 705600 -3020.3177 -3020.3177 -0.21222827 -0.44410906 -0.32281153 0.13023579 -3020.3177 0 705700 -3020.3177 -3020.3177 -0.05109975 -0.23266554 0.076826794 0.0025395021 -3020.3177 0 705800 -3020.3177 -3020.3177 0.13572116 0.24011914 0.022307034 0.14473732 -3020.3177 0 705900 -3020.3177 -3020.3177 -0.0012053056 -0.0012240914 -0.0012094283 -0.0011823971 -3020.3177 0 705949 -3020.3177 -3020.3177 -6.0169307e-06 -9.9083974e-06 -5.8807891e-07 -7.5543157e-06 -3020.3177 0 Loop time of 3.18686 on 1 procs for 822 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 = -3020.11362784 -3020.31766151 -3020.31766151 Force two-norm initial, final = 29.0105 2.37552e-08 Force max component initial, final = 27.7965 9.41335e-09 Final line search alpha, max atom move = 1 9.41335e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2025 | 2.2025 | 2.2025 | 0.0 | 69.11 Neigh | 0.49328 | 0.49328 | 0.49328 | 0.0 | 15.48 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 4.01 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.03 Other | | 0.362 | | | 11.36 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: 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 = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705949 -3022.183 -3022.183 -10099.317 363.91344 -323.73303 -30338.132 -3022.183 0 706000 -3022.3948 -3022.3948 833.07656 1847.6774 1556.6366 -905.0843 -3022.3948 0 706100 -3022.4071 -3022.4071 264.00308 152.45743 368.35594 271.19587 -3022.4071 0 706200 -3022.4072 -3022.4072 3.9235289 51.203866 -24.089536 -15.343743 -3022.4072 0 706300 -3022.4073 -3022.4073 3.184607 3.519983 3.1254509 2.908387 -3022.4073 0 706400 -3022.4073 -3022.4073 4.6216978 4.9754664 -10.318331 19.207958 -3022.4073 0 706500 -3022.4073 -3022.4073 -1.1207044 2.6724395 0.72492469 -6.7594775 -3022.4073 0 706600 -3022.4073 -3022.4073 0.73947037 1.0414845 0.77984289 0.39708372 -3022.4073 0 706700 -3022.4073 -3022.4073 -0.014432586 -0.023508295 0.0061870467 -0.025976509 -3022.4073 0 706800 -3022.4073 -3022.4073 -0.0021284216 -0.0015232899 -0.0024002116 -0.0024617633 -3022.4073 0 706900 -3022.4073 -3022.4073 -1.7736572e-06 -2.1356233e-05 -8.6023124e-07 1.6895493e-05 -3022.4073 0 707000 -3022.4073 -3022.4073 -3.0847957e-08 -2.9767067e-07 4.060285e-07 -2.009017e-07 -3022.4073 0 707004 -3022.4073 -3022.4073 2.5916121e-08 -1.5649436e-06 4.8931866e-07 1.1533733e-06 -3022.4073 0 Loop time of 3.70236 on 1 procs for 1055 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 = -3022.182968 -3022.40727201 -3022.40727201 Force two-norm initial, final = 30.1025 1.91857e-09 Force max component initial, final = 28.8252 1.48593e-09 Final line search alpha, max atom move = 1 1.48593e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4342 | 2.4342 | 2.4342 | 0.0 | 65.75 Neigh | 0.64778 | 0.64778 | 0.64778 | 0.0 | 17.50 Comm | 0.20291 | 0.20291 | 0.20291 | 0.0 | 5.48 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.04 Other | | 0.4158 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 316 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 : 707004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707004 -3024.2786 -3024.2786 -10113.2 -508.34915 -115.91171 -29715.338 -3024.2786 0 707100 -3024.4937 -3024.4937 -368.01667 -772.62966 -484.39108 152.97073 -3024.4937 0 707200 -3024.4961 -3024.4961 -54.98417 -149.97893 -79.5697 64.596123 -3024.4961 0 707300 -3024.4962 -3024.4962 6.0729854 16.601949 -21.102666 22.719673 -3024.4962 0 707400 -3024.4962 -3024.4962 4.7974504 25.586756 28.536155 -39.73056 -3024.4962 0 707500 -3024.4962 -3024.4962 -0.15467073 -0.060644065 -0.055646548 -0.34772158 -3024.4962 0 707600 -3024.4962 -3024.4962 -0.0016677925 -0.01535428 -0.0048215496 0.015172452 -3024.4962 0 707700 -3024.4962 -3024.4962 -0.0035966927 -0.0053333772 -0.00010355756 -0.0053531433 -3024.4962 0 707800 -3024.4962 -3024.4962 2.0808464e-07 1.7121249e-07 6.9320817e-07 -2.4016676e-07 -3024.4962 0 707820 -3024.4962 -3024.4962 -3.4195197e-09 -8.4473616e-08 1.4283422e-11 7.4200774e-08 -3024.4962 0 Loop time of 3.32067 on 1 procs for 816 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 = -3024.27858922 -3024.49616742 -3024.49616742 Force two-norm initial, final = 29.4989 4.86101e-10 Force max component initial, final = 28.2183 1.22033e-10 Final line search alpha, max atom move = 1 1.22033e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.326 | 2.326 | 2.326 | 0.0 | 70.05 Neigh | 0.57913 | 0.57913 | 0.57913 | 0.0 | 17.44 Comm | 0.15416 | 0.15416 | 0.15416 | 0.0 | 4.64 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.03 Other | | 0.2601 | | | 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: 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 = 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 : 707820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707820 -3026.1964 -3026.1964 -9128.6285 -1697.8199 733.26844 -26421.334 -3026.1964 0 707900 -3026.363 -3026.363 -487.80612 -1148.9334 1.3882189 -315.87317 -3026.363 0 708000 -3026.3676 -3026.3676 -170.90972 -183.70154 -130.91606 -198.11156 -3026.3676 0 708100 -3026.3676 -3026.3676 -30.367178 -72.621579 -7.5319158 -10.948041 -3026.3676 0 708200 -3026.3676 -3026.3676 -0.38399662 10.520948 -17.116192 5.4432541 -3026.3676 0 708300 -3026.3676 -3026.3676 -1.6025912 -1.0842072 -7.9938222 4.2702558 -3026.3676 0 708400 -3026.3676 -3026.3676 0.15297654 -0.26774078 0.89318448 -0.16651407 -3026.3676 0 708413 -3026.3676 -3026.3676 -0.038932089 0.42849917 -0.02067416 -0.52462128 -3026.3676 0 Loop time of 2.62731 on 1 procs for 593 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 = -3026.19636312 -3026.36762791 -3026.36762791 Force two-norm initial, final = 26.2913 0.00072874 Force max component initial, final = 25.0774 0.000497979 Final line search alpha, max atom move = 1 0.000497979 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6917 | 1.6917 | 1.6917 | 0.0 | 64.39 Neigh | 0.637 | 0.637 | 0.637 | 0.0 | 24.25 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 4.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.03 Other | | 0.1865 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 708413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708413 -3027.6556 -3027.6556 -6796.8457 -2885.745 1802.0412 -19306.833 -3027.6556 0 708500 -3027.7468 -3027.7468 723.30228 599.61134 203.74803 1366.5475 -3027.7468 0 708600 -3027.7474 -3027.7474 16.614053 -54.824962 74.506389 30.160731 -3027.7474 0 708700 -3027.7474 -3027.7474 -11.202908 4.291428 8.031477 -45.93163 -3027.7474 0 708800 -3027.7474 -3027.7474 1.2483452 0.98444937 2.2940411 0.46654502 -3027.7474 0 708900 -3027.7474 -3027.7474 -0.20651159 -0.25750935 -0.57632127 0.21429584 -3027.7474 0 709000 -3027.7474 -3027.7474 -0.11562407 -0.1157895 0.037505459 -0.26858816 -3027.7474 0 709100 -3027.7474 -3027.7474 0.16808822 0.28694111 0.22305351 -0.0057299653 -3027.7474 0 709200 -3027.7474 -3027.7474 -0.00067913705 -0.0022307994 -0.00090588649 0.0010992747 -3027.7474 0 709300 -3027.7474 -3027.7474 -1.4560486e-05 -1.6384881e-05 -9.3490153e-06 -1.7947563e-05 -3027.7474 0 709329 -3027.7474 -3027.7474 -7.0700482e-07 -8.7476934e-07 -2.8221312e-07 -9.64032e-07 -3027.7474 0 Loop time of 3.20103 on 1 procs for 916 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 = -3027.65558621 -3027.74737965 -3027.74737965 Force two-norm initial, final = 19.468 1.61204e-09 Force max component initial, final = 18.3167 9.14655e-10 Final line search alpha, max atom move = 1 9.14655e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1656 | 2.1656 | 2.1656 | 0.0 | 67.65 Neigh | 0.56971 | 0.56971 | 0.56971 | 0.0 | 17.80 Comm | 0.1142 | 0.1142 | 0.1142 | 0.0 | 3.57 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.04 Other | | 0.3502 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 709329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709329 -3028.3785 -3028.3785 -3231.6772 -3883.357 3246.6163 -9058.291 -3028.3785 0 709400 -3028.3982 -3028.3982 -155.01789 -2.7925142 22.651176 -484.91233 -3028.3982 0 709500 -3028.3987 -3028.3987 16.037997 47.933351 12.324964 -12.144323 -3028.3987 0 709600 -3028.3987 -3028.3987 -1.2021249 -4.7783628 -8.083427 9.2554152 -3028.3987 0 709700 -3028.3987 -3028.3987 -4.8700407 -5.2380709 -2.7854027 -6.5866484 -3028.3987 0 709800 -3028.3987 -3028.3987 0.13800988 0.10909162 0.1075198 0.19741822 -3028.3987 0 709900 -3028.3987 -3028.3987 0.0011953447 -0.10265012 0.029303072 0.07693308 -3028.3987 0 710000 -3028.3987 -3028.3987 0.06762616 0.042002958 0.092504406 0.068371117 -3028.3987 0 710100 -3028.3987 -3028.3987 0.003024968 -0.01092674 0.010974847 0.0090267973 -3028.3987 0 710200 -3028.3987 -3028.3987 5.3999986e-05 5.9080185e-05 6.3633843e-05 3.928593e-05 -3028.3987 0 710274 -3028.3987 -3028.3987 2.101756e-07 -2.0480044e-06 1.9901573e-06 6.8837394e-07 -3028.3987 0 Loop time of 3.42261 on 1 procs for 945 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 = -3028.37848042 -3028.39870803 -3028.39870803 Force two-norm initial, final = 10.2218 2.94486e-09 Force max component initial, final = 8.59103 1.94221e-09 Final line search alpha, max atom move = 1 1.94221e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7319 | 2.7319 | 2.7319 | 0.0 | 79.82 Neigh | 0.26063 | 0.26063 | 0.26063 | 0.0 | 7.62 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 3.87 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.03 Other | | 0.2962 | | | 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: 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 = 128 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 : 710274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710274 -3028.2537 -3028.2537 606.23512 -4862.6503 4364.0423 2317.3133 -3028.2537 0 710300 -3028.2555 -3028.2555 381.40205 329.60622 724.89109 89.70884 -3028.2555 0 710400 -3028.2556 -3028.2556 -25.457381 -24.34972 19.009322 -71.031746 -3028.2556 0 710500 -3028.2556 -3028.2556 -7.4105273 -10.813497 -6.1509918 -5.267093 -3028.2556 0 710600 -3028.2556 -3028.2556 0.57331729 0.86720545 0.52129933 0.3314471 -3028.2556 0 710700 -3028.2556 -3028.2556 0.33656431 0.029961931 0.48861794 0.49111305 -3028.2556 0 710761 -3028.2556 -3028.2556 -0.054830381 -0.045988449 -0.084331092 -0.034171602 -3028.2556 0 Loop time of 1.73239 on 1 procs for 487 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 = -3028.25372805 -3028.25561072 -3028.25561072 Force two-norm initial, final = 6.61149 0.00013528 Force max component initial, final = 4.61116 7.9961e-05 Final line search alpha, max atom move = 1 7.9961e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2203 | 1.2203 | 1.2203 | 0.0 | 70.44 Neigh | 0.22547 | 0.22547 | 0.22547 | 0.0 | 13.01 Comm | 0.06707 | 0.06707 | 0.06707 | 0.0 | 3.87 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.03 Other | | 0.2189 | | | 12.64 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: 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 = 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 : 710761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710761 -3027.4213 -3027.4213 4130.9913 -5229.2411 5246.9062 12375.309 -3027.4213 0 710800 -3027.454 -3027.454 319.19493 726.53799 306.29945 -75.252653 -3027.454 0 710900 -3027.4558 -3027.4558 20.212004 42.341984 44.786353 -26.492326 -3027.4558 0 711000 -3027.4559 -3027.4559 5.1692185 18.472747 -7.0996046 4.1345134 -3027.4559 0 711100 -3027.4559 -3027.4559 -5.0656187 -22.781525 10.917137 -3.3324682 -3027.4559 0 711200 -3027.4559 -3027.4559 0.98661689 2.6075187 -2.9760282 3.3283602 -3027.4559 0 711300 -3027.4559 -3027.4559 0.16552151 0.80158833 0.41620635 -0.72123017 -3027.4559 0 711400 -3027.4559 -3027.4559 -0.30370243 -0.18451746 0.19385833 -0.92044817 -3027.4559 0 711500 -3027.4559 -3027.4559 -0.076183082 0.24185785 -0.51201644 0.04160934 -3027.4559 0 711600 -3027.4559 -3027.4559 0.048072504 0.060306734 0.0069709897 0.076939787 -3027.4559 0 711700 -3027.4559 -3027.4559 0.0024083208 0.0018763694 0.002881601 0.0024669921 -3027.4559 0 711800 -3027.4559 -3027.4559 0.00011182049 0.0001704464 5.5542444e-05 0.00010947263 -3027.4559 0 711873 -3027.4559 -3027.4559 1.0483753e-07 -2.5598437e-07 2.0699109e-08 5.4979784e-07 -3027.4559 0 Loop time of 3.92835 on 1 procs for 1112 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 = -3027.42127337 -3027.45587063 -3027.45587063 Force two-norm initial, final = 14.1858 9.16045e-10 Force max component initial, final = 11.7356 5.21346e-10 Final line search alpha, max atom move = 1 5.21346e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9418 | 2.9418 | 2.9418 | 0.0 | 74.89 Neigh | 0.43135 | 0.43135 | 0.43135 | 0.0 | 10.98 Comm | 0.14542 | 0.14542 | 0.14542 | 0.0 | 3.70 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.03 Other | | 0.4082 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 711873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711873 -3026.1777 -3026.1777 6768.5346 -4789.692 5542.078 19553.218 -3026.1777 0 711900 -3026.2496 -3026.2496 -163.05238 -170.04582 139.77708 -458.8884 -3026.2496 0 712000 -3026.256 -3026.256 86.388044 -26.177882 2.923858 282.41815 -3026.256 0 712100 -3026.2562 -3026.2562 -9.7011668 -1.719439 -12.169975 -15.214086 -3026.2562 0 712200 -3026.2562 -3026.2562 -7.6942131 -4.4561837 6.5493072 -25.175763 -3026.2562 0 712300 -3026.2562 -3026.2562 -0.038336612 0.53654437 -0.24514414 -0.40641007 -3026.2562 0 712400 -3026.2562 -3026.2562 0.016391382 -0.0034466208 0.065667003 -0.013046236 -3026.2562 0 712500 -3026.2562 -3026.2562 0.0040390555 0.0011823436 0.0040784415 0.0068563815 -3026.2562 0 712600 -3026.2562 -3026.2562 0.00073469347 0.0005406799 0.00041355546 0.001249845 -3026.2562 0 712700 -3026.2562 -3026.2562 -1.4199848e-07 -5.7501666e-07 3.2902315e-08 1.1611891e-07 -3026.2562 0 712734 -3026.2562 -3026.2562 -2.5483748e-08 1.66702e-07 -1.0567621e-07 -1.3747704e-07 -3026.2562 0 Loop time of 3.14075 on 1 procs for 861 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.17768049 -3026.25619383 -3026.25619383 Force two-norm initial, final = 20.6255 4.21551e-10 Force max component initial, final = 18.5456 1.58184e-10 Final line search alpha, max atom move = 1 1.58184e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1548 | 2.1548 | 2.1548 | 0.0 | 68.61 Neigh | 0.61768 | 0.61768 | 0.61768 | 0.0 | 19.67 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 3.72 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.04 Other | | 0.2498 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 712734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712734 -3024.8047 -3024.8047 7547.0954 -4623.4832 5242.7932 22021.976 -3024.8047 0 712800 -3024.902 -3024.902 2202.6203 2956.1268 2956.1759 695.55828 -3024.902 0 712900 -3024.9039 -3024.9039 101.21356 146.52374 73.204506 83.912426 -3024.9039 0 713000 -3024.9039 -3024.9039 -3.2751638 -3.6863609 -0.42936254 -5.709768 -3024.9039 0 713100 -3024.9039 -3024.9039 -6.2345851 0.69625953 -6.0487734 -13.351241 -3024.9039 0 713200 -3024.9039 -3024.9039 -0.018490083 -0.029052678 -0.0014670042 -0.024950567 -3024.9039 0 713300 -3024.9039 -3024.9039 4.5388107e-05 0.0001260083 3.7881449e-05 -2.7725426e-05 -3024.9039 0 713400 -3024.9039 -3024.9039 3.0306719e-05 6.4682722e-06 5.4524165e-05 2.992772e-05 -3024.9039 0 713436 -3024.9039 -3024.9039 -4.6072856e-07 6.7732191e-08 -4.1095096e-07 -1.0389669e-06 -3024.9039 0 Loop time of 2.30946 on 1 procs for 702 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 = -3024.80468554 -3024.90388028 -3024.90388028 Force two-norm initial, final = 22.8776 1.39728e-09 Force max component initial, final = 20.8929 9.85635e-10 Final line search alpha, max atom move = 1 9.85635e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7339 | 1.7339 | 1.7339 | 0.0 | 75.08 Neigh | 0.26478 | 0.26478 | 0.26478 | 0.0 | 11.47 Comm | 0.098535 | 0.098535 | 0.098535 | 0.0 | 4.27 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.04 Other | | 0.2111 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 191 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713436 -3023.4842 -3023.4842 7571.9984 -3882.0121 4649.7862 21948.221 -3023.4842 0 713500 -3023.5786 -3023.5786 -399.8081 -667.25203 242.35184 -774.52411 -3023.5786 0 713600 -3023.581 -3023.581 137.80449 348.04671 13.304516 52.062243 -3023.581 0 713700 -3023.5811 -3023.5811 -4.2932025 2.5225334 -25.033138 9.6309974 -3023.5811 0 713800 -3023.5811 -3023.5811 0.24974191 6.0295889 1.62381 -6.9041732 -3023.5811 0 713900 -3023.5811 -3023.5811 -1.9122572 -5.2983374 3.2268902 -3.6653244 -3023.5811 0 714000 -3023.5811 -3023.5811 1.1233739 0.67176228 2.2004115 0.4979478 -3023.5811 0 714100 -3023.5811 -3023.5811 -0.00017956759 0.010417424 0.0029485216 -0.013904649 -3023.5811 0 714200 -3023.5811 -3023.5811 7.4355033e-06 1.7641643e-05 1.9016108e-05 -1.4351241e-05 -3023.5811 0 714300 -3023.5811 -3023.5811 -1.7101516e-07 -1.1190962e-07 -1.5565089e-07 -2.4548495e-07 -3023.5811 0 714351 -3023.5811 -3023.5811 -3.4530775e-09 2.7972316e-09 -5.8677499e-08 4.5521035e-08 -3023.5811 0 Loop time of 3.13039 on 1 procs for 915 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 = -3023.48424513 -3023.58112289 -3023.58112289 Force two-norm initial, final = 22.5474 9.33287e-11 Force max component initial, final = 20.8294 5.57011e-11 Final line search alpha, max atom move = 1 5.57011e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2255 | 2.2255 | 2.2255 | 0.0 | 71.09 Neigh | 0.51623 | 0.51623 | 0.51623 | 0.0 | 16.49 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 3.62 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.04 Other | | 0.2739 | | | 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: 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 = 273 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714351 -3022.3213 -3022.3213 6647.8549 -3351.972 3889.4439 19406.093 -3022.3213 0 714400 -3022.3952 -3022.3952 -648.69881 -1702.0163 585.15869 -829.23881 -3022.3952 0 714500 -3022.3984 -3022.3984 -178.40849 -157.21471 -51.703221 -326.30755 -3022.3984 0 714600 -3022.3985 -3022.3985 -19.024784 -12.193763 -21.41723 -23.463357 -3022.3985 0 714700 -3022.3985 -3022.3985 -10.183972 -26.421964 5.0458977 -9.1758488 -3022.3985 0 714800 -3022.3985 -3022.3985 4.8658282 0.71717935 7.2784017 6.6019036 -3022.3985 0 714900 -3022.3985 -3022.3985 0.0223245 -0.12926262 -0.077418425 0.27365455 -3022.3985 0 715000 -3022.3985 -3022.3985 0.32937845 0.37954404 0.47301918 0.13557212 -3022.3985 0 715100 -3022.3985 -3022.3985 -0.078526626 -0.053976278 -0.071645241 -0.10995836 -3022.3985 0 715200 -3022.3985 -3022.3985 0.11036999 0.060030518 0.19432625 0.076753202 -3022.3985 0 715300 -3022.3985 -3022.3985 0.011510631 0.010553049 0.0064010452 0.017577799 -3022.3985 0 715400 -3022.3985 -3022.3985 0.0046417321 0.018528071 -0.021616519 0.017013645 -3022.3985 0 715500 -3022.3985 -3022.3985 5.8442735e-05 -0.00050126269 0.00059627574 8.0315161e-05 -3022.3985 0 715600 -3022.3985 -3022.3985 1.6407352e-06 -4.2074858e-07 3.6542253e-06 1.688729e-06 -3022.3985 0 715667 -3022.3985 -3022.3985 -4.1141457e-08 -1.1233324e-07 -3.4344729e-08 2.3253596e-08 -3022.3985 0 Loop time of 4.09907 on 1 procs for 1316 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 = -3022.32134846 -3022.39852396 -3022.39852396 Force two-norm initial, final = 19.9021 1.31642e-10 Force max component initial, final = 18.4229 1.06682e-10 Final line search alpha, max atom move = 1 1.06682e-10 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0462 | 3.0462 | 3.0462 | 0.0 | 74.31 Neigh | 0.477 | 0.477 | 0.477 | 0.0 | 11.64 Comm | 0.14832 | 0.14832 | 0.14832 | 0.0 | 3.62 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.01 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.04 Other | | 0.4255 | | | 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: 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 = 248 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 : 715667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715667 -3021.3648 -3021.3648 5446.3029 -2669.4314 2993.0786 16015.261 -3021.3648 0 715700 -3021.4136 -3021.4136 226.24413 -69.503799 26.219405 722.01678 -3021.4136 0 715800 -3021.4177 -3021.4177 39.764318 9.1757019 16.869756 93.247495 -3021.4177 0 715900 -3021.4179 -3021.4179 6.6517989 4.032373 5.7187828 10.204241 -3021.4179 0 716000 -3021.4179 -3021.4179 8.8521385 11.906573 5.7491896 8.9006523 -3021.4179 0 716100 -3021.4179 -3021.4179 -1.8002218 -3.2419573 -3.1884865 1.0297784 -3021.4179 0 716200 -3021.4179 -3021.4179 0.84290486 0.048831209 2.0016739 0.47820943 -3021.4179 0 716300 -3021.4179 -3021.4179 -0.10169839 0.064148582 -0.22508693 -0.14415682 -3021.4179 0 716400 -3021.4179 -3021.4179 -8.1167347e-05 2.9767175e-05 -8.9989381e-05 -0.00018327984 -3021.4179 0 716500 -3021.4179 -3021.4179 -8.391436e-07 -3.3223434e-06 -6.414089e-07 1.4463215e-06 -3021.4179 0 716600 -3021.4179 -3021.4179 5.4682793e-08 8.6707647e-09 8.1157823e-08 7.4219791e-08 -3021.4179 0 716644 -3021.4179 -3021.4179 -3.7940066e-08 -7.0038029e-08 -1.7324768e-07 1.2946551e-07 -3021.4179 0 Loop time of 3.18795 on 1 procs for 977 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 = -3021.3648123 -3021.41786678 -3021.41786678 Force two-norm initial, final = 16.3764 2.63752e-10 Force max component initial, final = 15.2084 1.64555e-10 Final line search alpha, max atom move = 1 1.64555e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2893 | 2.2893 | 2.2893 | 0.0 | 71.81 Neigh | 0.47355 | 0.47355 | 0.47355 | 0.0 | 14.85 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 3.15 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.04 Other | | 0.3232 | | | 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: 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 = 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 : 716644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716644 -3020.6401 -3020.6401 4234.9919 -1975.1159 2285.5923 12394.499 -3020.6401 0 716700 -3020.6704 -3020.6704 18.847662 -84.989392 -48.988549 190.52093 -3020.6704 0 716800 -3020.6714 -3020.6714 -24.102635 -3.6016334 86.988132 -155.6944 -3020.6714 0 716900 -3020.6714 -3020.6714 4.2746568 3.2074511 2.9679233 6.6485961 -3020.6714 0 717000 -3020.6714 -3020.6714 -0.82726798 -0.54914602 -0.43698299 -1.4956749 -3020.6714 0 717018 -3020.6714 -3020.6714 0.81605494 0.43483453 1.2472343 0.766096 -3020.6714 0 Loop time of 1.90247 on 1 procs for 374 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 = -3020.64007708 -3020.67137306 -3020.67137306 Force two-norm initial, final = 12.6381 0.00200507 Force max component initial, final = 11.773 0.0011849 Final line search alpha, max atom move = 1 0.0011849 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 58.29 Neigh | 0.55302 | 0.55302 | 0.55302 | 0.0 | 29.07 Comm | 0.091948 | 0.091948 | 0.091948 | 0.0 | 4.83 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.03 Other | | 0.1479 | | | 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: 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 = 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 : 717018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717018 -3020.1585 -3020.1585 2791.4091 -1436.2043 1517.9316 8292.5 -3020.1585 0 717100 -3020.1722 -3020.1722 31.743887 25.113783 55.283559 14.834317 -3020.1722 0 717200 -3020.1725 -3020.1725 0.94417573 -14.850521 -17.940669 35.623718 -3020.1725 0 717300 -3020.1725 -3020.1725 -11.423626 -17.016962 -14.48298 -2.7709365 -3020.1725 0 717400 -3020.1725 -3020.1725 0.014235307 -0.14371735 0.17965136 0.0067719114 -3020.1725 0 717500 -3020.1725 -3020.1725 0.10713669 -0.20818057 -0.33385562 0.86344625 -3020.1725 0 717600 -3020.1725 -3020.1725 0.029018783 -0.11084341 -0.27931967 0.47721943 -3020.1725 0 717700 -3020.1725 -3020.1725 -0.036736791 -0.0072117282 -0.16686183 0.063863184 -3020.1725 0 717800 -3020.1725 -3020.1725 0.017570249 0.01375862 0.024768896 0.01418323 -3020.1725 0 717900 -3020.1725 -3020.1725 -0.00015702167 -0.00016330008 -0.00022063939 -8.7125553e-05 -3020.1725 0 717912 -3020.1725 -3020.1725 0.00019624667 0.00031468307 -0.00041955138 0.00069360832 -3020.1725 0 Loop time of 3.52899 on 1 procs for 894 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 = -3020.15845382 -3020.1725318 -3020.1725318 Force two-norm initial, final = 8.46536 8.49272e-07 Force max component initial, final = 7.87821 6.58949e-07 Final line search alpha, max atom move = 1 6.58949e-07 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5583 | 2.5583 | 2.5583 | 0.0 | 72.49 Neigh | 0.49911 | 0.49911 | 0.49911 | 0.0 | 14.14 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 3.65 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.03 Other | | 0.3413 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 717912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717912 -3019.9239 -3019.9239 1406.3274 -605.05682 719.5672 4104.4717 -3019.9239 0 718000 -3019.9273 -3019.9273 -15.718466 -40.785611 -44.908124 38.538337 -3019.9273 0 718100 -3019.9274 -3019.9274 -5.4024663 -14.065269 1.5157609 -3.6578906 -3019.9274 0 718200 -3019.9274 -3019.9274 -0.013032771 -0.055563107 0.095131662 -0.078666867 -3019.9274 0 718300 -3019.9274 -3019.9274 0.00065988593 0.013056817 -0.010325304 -0.00075185513 -3019.9274 0 718400 -3019.9274 -3019.9274 6.093448e-07 -2.4873932e-07 2.0730208e-06 3.7529608e-09 -3019.9274 0 718497 -3019.9274 -3019.9274 -4.6685127e-08 -5.1404163e-08 -2.7992478e-08 -6.0658741e-08 -3019.9274 0 Loop time of 2.08265 on 1 procs for 585 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.92391045 -3019.92738804 -3019.92738804 Force two-norm initial, final = 4.168 9.21553e-11 Force max component initial, final = 3.89993 5.76357e-11 Final line search alpha, max atom move = 1 5.76357e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5206 | 1.5206 | 1.5206 | 0.0 | 73.01 Neigh | 0.35839 | 0.35839 | 0.35839 | 0.0 | 17.21 Comm | 0.057081 | 0.057081 | 0.057081 | 0.0 | 2.74 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1457 | | | 7.00 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: 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 = 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 : 718497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718497 -3019.9356 -3019.9356 -34.586524 15.215585 -15.971581 -103.00358 -3019.9356 0 718500 -3019.9356 -3019.9356 12.177068 -53.99184 10.04247 80.480574 -3019.9356 0 718600 -3019.9356 -3019.9356 0.34797501 -0.048046787 0.43681856 0.65515325 -3019.9356 0 718700 -3019.9356 -3019.9356 0.31673705 0.35455079 0.58720965 0.0084507323 -3019.9356 0 718800 -3019.9356 -3019.9356 0.0058525099 0.055733115 0.0087151235 -0.046890709 -3019.9356 0 718900 -3019.9356 -3019.9356 8.128475e-05 0.00085026644 0.00031607714 -0.00092248934 -3019.9356 0 719000 -3019.9356 -3019.9356 -1.6374838e-06 -9.5093368e-07 2.014478e-07 -4.1629654e-06 -3019.9356 0 719056 -3019.9356 -3019.9356 7.5175026e-08 -4.9528951e-07 3.4892017e-07 3.7189442e-07 -3019.9356 0 Loop time of 1.7345 on 1 procs for 559 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 = -3019.93562501 -3019.93562688 -3019.93562688 Force two-norm initial, final = 0.103277 7.39344e-10 Force max component initial, final = 0.0978771 4.70638e-10 Final line search alpha, max atom move = 1 4.70638e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 84.99 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 1.12 Comm | 0.072573 | 0.072573 | 0.072573 | 0.0 | 4.18 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1674 | | | 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: 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 = 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 : 719056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719056 -3020.1945 -3020.1945 -1467.2791 636.96867 -754.56927 -4284.2366 -3020.1945 0 719100 -3020.1981 -3020.1981 1.7816359 -96.371641 101.96154 -0.24499498 -3020.1981 0 719200 -3020.1983 -3020.1983 96.796213 135.85045 46.329691 108.2085 -3020.1983 0 719300 -3020.1983 -3020.1983 -0.4607872 0.7796232 -4.8978439 2.7358591 -3020.1983 0 719400 -3020.1983 -3020.1983 0.2798268 -0.29734211 0.33681727 0.80000523 -3020.1983 0 719493 -3020.1983 -3020.1983 -0.0088952467 -0.002720176 -0.0065618919 -0.017403672 -3020.1983 0 Loop time of 1.06101 on 1 procs for 437 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 = -3020.19447369 -3020.1982568 -3020.1982568 Force two-norm initial, final = 4.34336 2.70267e-05 Force max component initial, final = 4.071 1.65375e-05 Final line search alpha, max atom move = 1 1.65375e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70437 | 0.70437 | 0.70437 | 0.0 | 66.39 Neigh | 0.22581 | 0.22581 | 0.22581 | 0.0 | 21.28 Comm | 0.039643 | 0.039643 | 0.039643 | 0.0 | 3.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.09054 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 142 Dangerous builds = 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 : 719493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719493 -3020.6993 -3020.6993 -2589.2508 1493.9223 -1325.1015 -7936.5731 -3020.6993 0 719500 -3020.709 -3020.709 215.36337 289.40239 281.25213 75.435581 -3020.709 0 719600 -3020.7132 -3020.7132 -85.968495 -114.88798 -10.601609 -132.41589 -3020.7132 0 719700 -3020.7134 -3020.7134 4.8308146 6.8566772 4.9566426 2.6791241 -3020.7134 0 719800 -3020.7134 -3020.7134 0.57211228 1.041193 0.94575238 -0.27060855 -3020.7134 0 719900 -3020.7134 -3020.7134 -0.064140549 0.59935947 0.6590759 -1.450857 -3020.7134 0 720000 -3020.7134 -3020.7134 -0.022147325 0.36023825 0.039806115 -0.46648634 -3020.7134 0 720100 -3020.7134 -3020.7134 -0.02441939 -0.014588956 0.0053322094 -0.064001423 -3020.7134 0 720200 -3020.7134 -3020.7134 -0.023655394 -0.013152381 -0.033773185 -0.024040617 -3020.7134 0 720300 -3020.7134 -3020.7134 1.966508e-05 3.2930736e-05 3.5049476e-05 -8.9849731e-06 -3020.7134 0 720400 -3020.7134 -3020.7134 -3.2013545e-06 -1.3648716e-05 -9.1626375e-06 1.320729e-05 -3020.7134 0 720442 -3020.7134 -3020.7134 -2.5494642e-07 -2.5229364e-07 -4.5103051e-07 -6.1515111e-08 -3020.7134 0 Loop time of 3.32962 on 1 procs for 949 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.69926519 -3020.71335783 -3020.71335783 Force two-norm initial, final = 8.10768 6.15688e-10 Force max component initial, final = 7.54101 4.285e-10 Final line search alpha, max atom move = 1 4.285e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4739 | 2.4739 | 2.4739 | 0.0 | 74.30 Neigh | 0.3671 | 0.3671 | 0.3671 | 0.0 | 11.03 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 4.28 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.03 Other | | 0.3449 | | | 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: 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 = 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 : 720442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720442 -3021.4461 -3021.4461 -3815.1227 1857.0255 -1925.4948 -11376.899 -3021.4461 0 720500 -3021.475 -3021.475 -945.14848 -1845.3377 -832.14593 -157.96184 -3021.475 0 720600 -3021.4762 -3021.4762 103.53028 50.484958 143.39933 116.70654 -3021.4762 0 720700 -3021.4762 -3021.4762 13.544762 -2.5833232 18.310286 24.907323 -3021.4762 0 720800 -3021.4762 -3021.4762 -8.0121658 -12.558942 -20.838304 9.3607479 -3021.4762 0 720900 -3021.4762 -3021.4762 -4.4216799 -3.1500209 -6.0608954 -4.0541235 -3021.4762 0 721000 -3021.4762 -3021.4762 -0.21267952 -0.18749084 -0.28249383 -0.1680539 -3021.4762 0 721100 -3021.4762 -3021.4762 0.20920047 -0.036451494 0.56741075 0.096642144 -3021.4762 0 721160 -3021.4762 -3021.4762 0.013848355 -0.1056498 0.016973828 0.13022104 -3021.4762 0 Loop time of 2.47445 on 1 procs for 718 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 = -3021.44613381 -3021.47623335 -3021.47623335 Force two-norm initial, final = 11.5973 0.000161206 Force max component initial, final = 10.8084 0.000123716 Final line search alpha, max atom move = 1 0.000123716 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.678 | 1.678 | 1.678 | 0.0 | 67.81 Neigh | 0.46908 | 0.46908 | 0.46908 | 0.0 | 18.96 Comm | 0.096885 | 0.096885 | 0.096885 | 0.0 | 3.92 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.2295 | | | 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: 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 = 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 : 721160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721160 -3022.42 -3022.42 -5066.2066 2458.981 -2778.8928 -14878.708 -3022.42 0 721200 -3022.4675 -3022.4675 -453.86785 -425.3834 -600.81741 -335.40274 -3022.4675 0 721300 -3022.4708 -3022.4708 -94.466187 -137.26226 -52.613366 -93.522934 -3022.4708 0 721400 -3022.4709 -3022.4709 7.640556 11.703271 4.6979697 6.5204272 -3022.4709 0 721500 -3022.4709 -3022.4709 10.16239 6.4553634 17.721932 6.3098735 -3022.4709 0 721600 -3022.4709 -3022.4709 0.27092221 -0.27508621 -0.097977405 1.1858303 -3022.4709 0 721700 -3022.4709 -3022.4709 -0.016907533 -0.20013789 0.09332603 0.056089264 -3022.4709 0 721739 -3022.4709 -3022.4709 -0.063909229 -0.04109852 -0.097740128 -0.052889038 -3022.4709 0 Loop time of 1.9464 on 1 procs for 579 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.41997455 -3022.47090549 -3022.47090549 Force two-norm initial, final = 15.1895 0.00011825 Force max component initial, final = 14.1325 9.28181e-05 Final line search alpha, max atom move = 1 9.28181e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3485 | 1.3485 | 1.3485 | 0.0 | 69.28 Neigh | 0.31303 | 0.31303 | 0.31303 | 0.0 | 16.08 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 5.43 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.1784 | | | 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: 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 = 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 : 721739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721739 -3023.5927 -3023.5927 -6061.7443 2934.9546 -3465.4319 -17654.756 -3023.5927 0 721800 -3023.6627 -3023.6627 105.82268 -314.57021 302.73336 329.30489 -3023.6627 0 721900 -3023.665 -3023.665 40.346306 188.13635 -4.0943089 -63.003128 -3023.665 0 722000 -3023.665 -3023.665 -4.5270976 -28.190015 21.254819 -6.6460963 -3023.665 0 722100 -3023.665 -3023.665 -2.1213589 -2.6437369 -1.9530439 -1.7672958 -3023.665 0 722200 -3023.665 -3023.665 0.04930374 1.5075271 -1.0533293 -0.30628658 -3023.665 0 722298 -3023.665 -3023.665 0.26036461 1.1106281 -0.18506506 -0.14446926 -3023.665 0 Loop time of 2.4227 on 1 procs for 559 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 = -3023.59265796 -3023.66504899 -3023.66504899 Force two-norm initial, final = 18.05 0.00122531 Force max component initial, final = 16.7651 0.00105426 Final line search alpha, max atom move = 1 0.00105426 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 63.85 Neigh | 0.56285 | 0.56285 | 0.56285 | 0.0 | 23.23 Comm | 0.11699 | 0.11699 | 0.11699 | 0.0 | 4.83 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.03 Other | | 0.1952 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 722298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722298 -3024.9076 -3024.9076 -6849.2304 3389.0519 -4201.208 -19735.535 -3024.9076 0 722300 -3024.9132 -3024.9132 -3189.7036 -5439.4103 -4133.6993 3.9988699 -3024.9132 0 722400 -3024.9957 -3024.9957 -271.22405 68.157779 -821.61504 -60.214892 -3024.9957 0 722500 -3024.9972 -3024.9972 16.209422 21.8737 58.941816 -32.187251 -3024.9972 0 722600 -3024.9972 -3024.9972 -1.3657807 -38.109434 41.982817 -7.9707247 -3024.9972 0 722700 -3024.9972 -3024.9972 48.855397 87.533984 9.2380618 49.794144 -3024.9972 0 722800 -3024.9972 -3024.9972 2.1686191 -0.56013216 3.5419936 3.5239959 -3024.9972 0 722900 -3024.9972 -3024.9972 -1.0630113 -2.0601108 -1.8590281 0.73010505 -3024.9972 0 723000 -3024.9972 -3024.9972 0.34299163 0.23409005 0.63810758 0.15677727 -3024.9972 0 723007 -3024.9972 -3024.9972 -0.078542167 -0.11568244 -0.060717913 -0.059226146 -3024.9972 0 Loop time of 2.88459 on 1 procs for 709 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 = -3024.90757279 -3024.99719813 -3024.99719813 Force two-norm initial, final = 20.2278 0.000213931 Force max component initial, final = 18.7355 0.000109771 Final line search alpha, max atom move = 1 0.000109771 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9082 | 1.9082 | 1.9082 | 0.0 | 66.15 Neigh | 0.57809 | 0.57809 | 0.57809 | 0.0 | 20.04 Comm | 0.12886 | 0.12886 | 0.12886 | 0.0 | 4.47 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.03 Other | | 0.2683 | | | 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: 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 = 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 : 723007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723007 -3026.261 -3026.261 -6623.355 4047.2882 -4554.8051 -19362.548 -3026.261 0 723100 -3026.3505 -3026.3505 -327.83871 119.80246 -970.74014 -132.57845 -3026.3505 0 723200 -3026.3513 -3026.3513 -7.2621586 16.382172 -17.599566 -20.569081 -3026.3513 0 723300 -3026.3513 -3026.3513 -35.218078 -95.327654 -14.599995 4.2734166 -3026.3513 0 723400 -3026.3513 -3026.3513 -2.6067476 -6.2052282 0.66427158 -2.2792861 -3026.3513 0 723500 -3026.3514 -3026.3514 -3.0333304 -3.0779236 3.5898729 -9.6119403 -3026.3514 0 723600 -3026.3514 -3026.3514 0.94712006 2.3874706 -0.87233663 1.3262263 -3026.3514 0 723700 -3026.3514 -3026.3514 0.67376482 2.1700482 -0.34443415 0.19568037 -3026.3514 0 723738 -3026.3514 -3026.3514 -0.15411652 -0.13506558 -0.18429139 -0.14299258 -3026.3514 0 Loop time of 2.49178 on 1 procs for 731 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 = -3026.2609669 -3026.35135055 -3026.35135055 Force two-norm initial, final = 20.0907 0.000277563 Force max component initial, final = 18.3753 0.000174856 Final line search alpha, max atom move = 1 0.000174856 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 61.98 Neigh | 0.64804 | 0.64804 | 0.64804 | 0.0 | 26.01 Comm | 0.088956 | 0.088956 | 0.088956 | 0.0 | 3.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.03 Other | | 0.2094 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 286 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 : 723738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723738 -3027.471 -3027.471 -5917.8453 4357.1385 -4884.3442 -17226.33 -3027.471 0 723800 -3027.5399 -3027.5399 1.504093 175.33994 -259.61446 88.786799 -3027.5399 0 723900 -3027.5417 -3027.5417 -182.23477 -316.82901 -217.04785 -12.827466 -3027.5417 0 724000 -3027.5418 -3027.5418 -7.9070101 37.310607 -19.279103 -41.752535 -3027.5418 0 724100 -3027.5418 -3027.5418 1.192556 23.221538 -9.3232217 -10.320648 -3027.5418 0 724200 -3027.5418 -3027.5418 -0.40734942 -1.6061975 1.5555523 -1.1714031 -3027.5418 0 724300 -3027.5418 -3027.5418 -0.014843202 -0.12201734 0.061543532 0.015944196 -3027.5418 0 724382 -3027.5418 -3027.5418 0.022212201 0.026464617 0.018305546 0.021866439 -3027.5418 0 Loop time of 1.5995 on 1 procs for 644 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 = -3027.47097078 -3027.54180036 -3027.54180036 Force two-norm initial, final = 18.1986 7.09954e-05 Force max component initial, final = 16.3429 2.5096e-05 Final line search alpha, max atom move = 1 2.5096e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 64.83 Neigh | 0.31229 | 0.31229 | 0.31229 | 0.0 | 19.52 Comm | 0.063692 | 0.063692 | 0.063692 | 0.0 | 3.98 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.04 Other | | 0.1857 | | | 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: 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 = 232 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 : 724382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724382 -3028.2868 -3028.2868 -3826.5735 4610.6146 -4830.1227 -11260.212 -3028.2868 0 724400 -3028.3135 -3028.3135 -590.82115 1165.658 -1123.2837 -1814.8378 -3028.3135 0 724500 -3028.3179 -3028.3179 39.297643 72.95052 58.682221 -13.739813 -3028.3179 0 724600 -3028.318 -3028.318 6.77616 10.950525 3.0403781 6.3375767 -3028.318 0 724700 -3028.318 -3028.318 -3.676354 -13.607943 1.0619143 1.516967 -3028.318 0 724800 -3028.318 -3028.318 -0.12436268 0.26010362 -0.084756334 -0.54843532 -3028.318 0 724900 -3028.318 -3028.318 -0.42349819 -1.0217091 0.091217385 -0.34000287 -3028.318 0 725000 -3028.318 -3028.318 -0.13015006 -0.01592451 -0.27732703 -0.097198648 -3028.318 0 725100 -3028.318 -3028.318 -0.24794139 -0.27072447 -0.11352915 -0.35957056 -3028.318 0 725200 -3028.318 -3028.318 -0.00070225737 -9.0340762e-05 -0.0025668926 0.00055046121 -3028.318 0 725300 -3028.318 -3028.318 -6.2426052e-06 1.5672814e-05 -1.7254777e-05 -1.7145852e-05 -3028.318 0 725364 -3028.318 -3028.318 -1.0084514e-05 -1.1502026e-05 -1.0641771e-05 -8.1097437e-06 -3028.318 0 Loop time of 3.17256 on 1 procs for 982 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.28684148 -3028.31801627 -3028.31801627 Force two-norm initial, final = 12.8677 1.7323e-08 Force max component initial, final = 10.6799 1.09053e-08 Final line search alpha, max atom move = 1 1.09053e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3126 | 2.3126 | 2.3126 | 0.0 | 72.89 Neigh | 0.43953 | 0.43953 | 0.43953 | 0.0 | 13.85 Comm | 0.094018 | 0.094018 | 0.094018 | 0.0 | 2.96 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.325 | | | 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: 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 = 200 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725364 -3028.4247 -3028.4247 -471.50148 4661.776 -4267.649 -1808.6314 -3028.4247 0 725400 -3028.426 -3028.426 -16.993653 -102.89629 95.05441 -43.139077 -3028.426 0 725500 -3028.426 -3028.426 1.1938115 5.7404076 2.7584049 -4.9173782 -3028.426 0 725600 -3028.426 -3028.426 -4.2059967 -11.247175 -0.64359682 -0.7272178 -3028.426 0 725700 -3028.426 -3028.426 -0.35005475 1.5908529 -2.0685024 -0.5725147 -3028.426 0 725800 -3028.426 -3028.426 0.12989838 -0.4221232 0.21681934 0.594999 -3028.426 0 725900 -3028.426 -3028.426 -0.21846806 -0.020150212 -0.2797996 -0.35545436 -3028.426 0 725961 -3028.426 -3028.426 0.00011616437 -0.040990695 0.15877632 -0.11743713 -3028.426 0 Loop time of 1.82941 on 1 procs for 597 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.42466182 -3028.42604295 -3028.42604295 Force two-norm initial, final = 6.25803 0.00019674 Force max component initial, final = 4.42076 0.000150584 Final line search alpha, max atom move = 1 0.000150584 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3689 | 1.3689 | 1.3689 | 0.0 | 74.83 Neigh | 0.21197 | 0.21197 | 0.21197 | 0.0 | 11.59 Comm | 0.080584 | 0.080584 | 0.080584 | 0.0 | 4.40 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.04 Other | | 0.167 | | | 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: 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 = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725961 -3027.7101 -3027.7101 3765.6191 4224.0253 -3247.5505 10320.382 -3027.7101 0 726000 -3027.7322 -3027.7322 -121.12137 508.91727 -265.90768 -606.3737 -3027.7322 0 726100 -3027.7338 -3027.7338 21.083392 24.373665 22.253523 16.622988 -3027.7338 0 726200 -3027.7338 -3027.7338 -22.233726 2.7715858 -35.649058 -33.823707 -3027.7338 0 726300 -3027.7338 -3027.7338 -1.20426 -2.7963052 -0.93218545 0.11571069 -3027.7338 0 726400 -3027.7338 -3027.7338 0.83050905 0.91422405 1.2673635 0.30993957 -3027.7338 0 726420 -3027.7338 -3027.7338 -0.47061056 -0.62094645 -0.76117911 -0.029706127 -3027.7338 0 Loop time of 1.29131 on 1 procs for 459 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 = -3027.71013729 -3027.73382825 -3027.73382825 Force two-norm initial, final = 11.445 0.000988842 Force max component initial, final = 9.78661 0.00072199 Final line search alpha, max atom move = 1 0.00072199 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79554 | 0.79554 | 0.79554 | 0.0 | 61.61 Neigh | 0.31001 | 0.31001 | 0.31001 | 0.0 | 24.01 Comm | 0.048241 | 0.048241 | 0.048241 | 0.0 | 3.74 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.04 Other | | 0.1368 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 219 Dangerous builds = 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 : 726420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726420 -3026.2156 -3026.2156 7930.1271 3353.5368 -2063.8303 22500.675 -3026.2156 0 726500 -3026.3184 -3026.3184 277.39569 -115.12285 616.81147 330.49844 -3026.3184 0 726600 -3026.3204 -3026.3204 42.744595 55.505716 70.926924 1.801144 -3026.3204 0 726700 -3026.3205 -3026.3205 5.5916059 7.6192602 -1.6302797 10.785837 -3026.3205 0 726800 -3026.3205 -3026.3205 -10.08966 -12.652134 -4.5307423 -13.086104 -3026.3205 0 726900 -3026.3205 -3026.3205 1.1667266 1.1188555 0.25787239 2.1234518 -3026.3205 0 727000 -3026.3205 -3026.3205 0.0062994613 -0.0044235855 0.022732036 0.00058993332 -3026.3205 0 727046 -3026.3205 -3026.3205 -0.0021721068 0.0056118339 -0.004009307 -0.0081188474 -3026.3205 0 Loop time of 2.80071 on 1 procs for 626 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 = -3026.21557759 -3026.32049739 -3026.32049739 Force two-norm initial, final = 22.6873 1.01597e-05 Force max component initial, final = 21.3402 7.69954e-06 Final line search alpha, max atom move = 1 7.69954e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7902 | 1.7902 | 1.7902 | 0.0 | 63.92 Neigh | 0.63465 | 0.63465 | 0.63465 | 0.0 | 22.66 Comm | 0.081715 | 0.081715 | 0.081715 | 0.0 | 2.92 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.03 Other | | 0.2932 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 727046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727046 -3024.2295 -3024.2295 11014.564 2051.8839 -849.23646 31841.045 -3024.2295 0 727100 -3024.4193 -3024.4193 2156.8259 2561.8576 1840.0379 2068.5823 -3024.4193 0 727200 -3024.4272 -3024.4272 -92.15268 -83.422483 -142.52713 -50.508432 -3024.4272 0 727300 -3024.4273 -3024.4273 -13.695917 -35.023373 7.4787247 -13.543101 -3024.4273 0 727400 -3024.4274 -3024.4274 -0.91705371 -0.13907953 1.4768838 -4.0889654 -3024.4274 0 727500 -3024.4274 -3024.4274 0.12277442 -0.20312648 0.6045837 -0.033133949 -3024.4274 0 727600 -3024.4274 -3024.4274 0.099602091 -0.091627305 0.093204939 0.29722864 -3024.4274 0 727700 -3024.4274 -3024.4274 0.015987457 0.15210832 -0.085373525 -0.018772428 -3024.4274 0 727800 -3024.4274 -3024.4274 -0.0068475101 -0.0011514291 -0.010049447 -0.0093416543 -3024.4274 0 727900 -3024.4274 -3024.4274 9.6232628e-07 -1.8951449e-05 1.33785e-05 8.4599279e-06 -3024.4274 0 728000 -3024.4274 -3024.4274 -3.1138047e-07 -1.038189e-06 3.8133211e-08 6.5914414e-08 -3024.4274 0 728030 -3024.4274 -3024.4274 -1.229183e-07 -2.2039296e-07 -5.0931117e-08 -9.7430833e-08 -3024.4274 0 Loop time of 3.72171 on 1 procs for 984 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 = -3024.22954717 -3024.42735487 -3024.42735487 Force two-norm initial, final = 31.707 5.97787e-10 Force max component initial, final = 30.2085 2.09207e-10 Final line search alpha, max atom move = 1 2.09207e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.84 | 2.84 | 2.84 | 0.0 | 76.31 Neigh | 0.39524 | 0.39524 | 0.39524 | 0.0 | 10.62 Comm | 0.12149 | 0.12149 | 0.12149 | 0.0 | 3.26 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.03 Other | | 0.3635 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 728030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728030 -3022.076 -3022.076 12263.799 479.25327 -33.925569 36346.069 -3022.076 0 728100 -3022.3238 -3022.3238 886.57985 1919.283 583.82159 156.6349 -3022.3238 0 728200 -3022.3276 -3022.3276 75.064888 42.337314 108.89339 73.963963 -3022.3276 0 728300 -3022.3277 -3022.3277 10.40984 10.310998 20.586847 0.33167604 -3022.3277 0 728400 -3022.3277 -3022.3277 11.958209 38.307816 31.672517 -34.105706 -3022.3277 0 728500 -3022.3278 -3022.3278 1.7361855 0.75878444 2.9769308 1.4728413 -3022.3278 0 728600 -3022.3278 -3022.3278 -0.31878005 -0.56478704 2.2455544 -2.6371075 -3022.3278 0 728700 -3022.3278 -3022.3278 -0.6613712 0.89444798 -1.671373 -1.2071885 -3022.3278 0 728800 -3022.3278 -3022.3278 1.0365414 1.0018493 1.3201612 0.78761375 -3022.3278 0 728900 -3022.3278 -3022.3278 0.0083579984 -0.00083403501 0.038643807 -0.012735777 -3022.3278 0 729000 -3022.3278 -3022.3278 -0.005192458 -0.0035491001 -0.0063907094 -0.0056375644 -3022.3278 0 729100 -3022.3278 -3022.3278 0.00023450442 0.00046761299 0.00032178593 -8.5885648e-05 -3022.3278 0 729200 -3022.3278 -3022.3278 -4.9205195e-08 5.8411535e-08 -3.3343925e-07 1.2741213e-07 -3022.3278 0 729225 -3022.3278 -3022.3278 6.4907989e-09 1.2709656e-08 4.7101405e-08 -4.0338664e-08 -3022.3278 0 Loop time of 4.49651 on 1 procs for 1195 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 = -3022.07601068 -3022.32775034 -3022.32775034 Force two-norm initial, final = 36.1218 6.83898e-11 Force max component initial, final = 34.4979 4.47274e-11 Final line search alpha, max atom move = 1 4.47274e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3169 | 3.3169 | 3.3169 | 0.0 | 73.77 Neigh | 0.55853 | 0.55853 | 0.55853 | 0.0 | 12.42 Comm | 0.22971 | 0.22971 | 0.22971 | 0.0 | 5.11 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.03 Other | | 0.3896 | | | 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: 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 = 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 : 729225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729225 -3019.978 -3019.978 12471.778 -486.93064 431.44733 37470.819 -3019.978 0 729300 -3020.2343 -3020.2343 -1248.8425 -1777.0182 -1972.8275 3.3184056 -3020.2343 0 729400 -3020.2375 -3020.2375 -413.24259 -323.33888 -372.73985 -543.64904 -3020.2375 0 729500 -3020.2376 -3020.2376 20.393413 17.445203 -52.294184 96.029219 -3020.2376 0 729600 -3020.2376 -3020.2376 -5.3788242 -4.9888901 -3.213314 -7.9342684 -3020.2376 0 729700 -3020.2376 -3020.2376 -1.0402202 -1.1431553 -1.1316425 -0.84586274 -3020.2376 0 729800 -3020.2376 -3020.2376 -3.0416209 -0.64427392 -3.585012 -4.8955768 -3020.2376 0 729900 -3020.2376 -3020.2376 0.15492852 0.11311082 0.097378519 0.25429622 -3020.2376 0 729966 -3020.2376 -3020.2376 -0.0022209799 -0.0042856585 -0.018946091 0.01656881 -3020.2376 0 Loop time of 3.11214 on 1 procs for 741 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 = -3019.97799233 -3020.23760194 -3020.23760194 Force two-norm initial, final = 37.2048 4.31658e-05 Force max component initial, final = 35.5838 1.80006e-05 Final line search alpha, max atom move = 1 1.80006e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9792 | 1.9792 | 1.9792 | 0.0 | 63.60 Neigh | 0.67614 | 0.67614 | 0.67614 | 0.0 | 21.73 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 4.60 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.03 Other | | 0.3124 | | | 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 = 267 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 : 729966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729966 -3018.053 -3018.053 11756.718 -1251.6757 731.11331 35790.718 -3018.053 0 730000 -3018.2736 -3018.2736 26.688813 -612.61916 495.26501 197.42059 -3018.2736 0 730100 -3018.2866 -3018.2866 -185.60357 -106.85863 96.717357 -546.66945 -3018.2866 0 730200 -3018.2871 -3018.2871 -56.882764 -88.753142 -27.435899 -54.459251 -3018.2871 0 730300 -3018.2871 -3018.2871 -13.517419 -10.771563 -21.733132 -8.0475625 -3018.2871 0 730400 -3018.2871 -3018.2871 0.58167257 -0.58658659 -0.98123442 3.3128387 -3018.2871 0 730500 -3018.2871 -3018.2871 0.71446265 3.3838816 -3.2907339 2.0502402 -3018.2871 0 730600 -3018.2871 -3018.2871 0.35592438 -0.21519344 0.11317022 1.1697964 -3018.2871 0 730700 -3018.2871 -3018.2871 0.0085845983 0.034527376 -0.027779955 0.019006374 -3018.2871 0 730800 -3018.2871 -3018.2871 0.015142046 0.029101925 0.013206782 0.0031174313 -3018.2871 0 730900 -3018.2871 -3018.2871 0.00011008715 0.0008827474 -0.00020528022 -0.00034720573 -3018.2871 0 731000 -3018.2871 -3018.2871 5.5558359e-06 7.1458917e-06 4.7751321e-06 4.7464838e-06 -3018.2871 0 731093 -3018.2871 -3018.2871 -8.29767e-07 -1.1893549e-07 3.7983231e-07 -2.7501978e-06 -3018.2871 0 Loop time of 4.37635 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 = -3018.05300391 -3018.28713335 -3018.28713335 Force two-norm initial, final = 35.5324 2.65023e-09 Force max component initial, final = 34.0066 2.613e-09 Final line search alpha, max atom move = 1 2.613e-09 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9998 | 2.9998 | 2.9998 | 0.0 | 68.55 Neigh | 0.63896 | 0.63896 | 0.63896 | 0.0 | 14.60 Comm | 0.14233 | 0.14233 | 0.14233 | 0.0 | 3.25 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.03 Other | | 0.5936 | | | 13.56 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: 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 = 271 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 : 731093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731093 -3017.7336 -3017.7336 3079.2716 731.23272 -958.81197 9465.3941 -3017.7336 0 731100 -3017.745 -3017.745 748.07023 477.32424 615.7979 1151.0886 -3017.745 0 731200 -3017.751 -3017.751 44.070844 86.460619 8.4150894 37.336824 -3017.751 0 731300 -3017.751 -3017.751 12.989643 -0.20540437 28.121806 11.052526 -3017.751 0 731400 -3017.751 -3017.751 2.2506936 1.5818798 3.773979 1.396222 -3017.751 0 731500 -3017.751 -3017.751 -0.3121009 -0.47209048 -0.058825068 -0.40538716 -3017.751 0 731600 -3017.751 -3017.751 0.046371622 0.073156859 -0.64619145 0.71214945 -3017.751 0 731700 -3017.751 -3017.751 -0.021804705 -0.011036227 -0.034708066 -0.019669822 -3017.751 0 731749 -3017.751 -3017.751 -0.0075954995 -0.0033309934 -0.011485885 -0.0079696201 -3017.751 0 Loop time of 2.56115 on 1 procs for 656 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 = -3017.73359968 -3017.75104089 -3017.75104089 Force two-norm initial, final = 9.44337 1.39311e-05 Force max component initial, final = 8.99831 1.09209e-05 Final line search alpha, max atom move = 1 1.09209e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.947 | 1.947 | 1.947 | 0.0 | 76.02 Neigh | 0.33605 | 0.33605 | 0.33605 | 0.0 | 13.12 Comm | 0.051134 | 0.051134 | 0.051134 | 0.0 | 2.00 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.016935 | 0.016935 | 0.016935 | 0.0 | 0.66 Other | | 0.2098 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731749 -3015.814 -3015.814 10756.192 -1411.7536 501.49815 33178.83 -3015.814 0 731800 -3016.0032 -3016.0032 -133.04735 -59.038758 -115.96356 -224.13974 -3016.0032 0 731900 -3016.0102 -3016.0102 56.5711 490.50546 -195.42821 -125.36395 -3016.0102 0 732000 -3016.0105 -3016.0105 -11.385494 -3.195946 -3.7932705 -27.167267 -3016.0105 0 732100 -3016.0105 -3016.0105 -9.9461888 -10.134307 -20.178966 0.47470662 -3016.0105 0 732200 -3016.0105 -3016.0105 1.0580024 0.056187956 2.2249247 0.89289448 -3016.0105 0 732300 -3016.0105 -3016.0105 -0.11349359 0.28087592 -0.35769613 -0.26366057 -3016.0105 0 732400 -3016.0105 -3016.0105 -0.22553396 -0.93605111 0.25298514 0.006464088 -3016.0105 0 732500 -3016.0105 -3016.0105 -0.022126415 -0.063666274 0.1856157 -0.18832867 -3016.0105 0 732600 -3016.0105 -3016.0105 -0.035058193 -0.057336128 -0.022661569 -0.025176882 -3016.0105 0 732700 -3016.0105 -3016.0105 -0.001445194 -0.00046449766 -0.0012529011 -0.0026181831 -3016.0105 0 732800 -3016.0105 -3016.0105 -0.0007018483 7.0253491e-05 -0.0035753381 0.0013995397 -3016.0105 0 732900 -3016.0105 -3016.0105 -2.2991497e-07 -2.3399215e-07 -5.0906189e-08 -4.0484656e-07 -3016.0105 0 732965 -3016.0105 -3016.0105 -3.7244464e-08 -4.7116529e-08 -3.5444689e-08 -2.9172173e-08 -3016.0105 0 Loop time of 4.20071 on 1 procs for 1216 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 = -3015.81404171 -3016.01054064 -3016.01054064 Force two-norm initial, final = 32.8929 7.67422e-11 Force max component initial, final = 31.5464 4.48243e-11 Final line search alpha, max atom move = 1 4.48243e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2353 | 3.2353 | 3.2353 | 0.0 | 77.02 Neigh | 0.44763 | 0.44763 | 0.44763 | 0.0 | 10.66 Comm | 0.16719 | 0.16719 | 0.16719 | 0.0 | 3.98 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.04 Other | | 0.3488 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 252 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732965 -3014.3746 -3014.3746 9049.4248 -1840.9302 594.13604 28395.069 -3014.3746 0 733000 -3014.5136 -3014.5136 -861.96121 1768.5261 -630.69375 -3723.716 -3014.5136 0 733100 -3014.5212 -3014.5212 -146.43011 -117.68483 -464.33387 142.72838 -3014.5212 0 733200 -3014.5215 -3014.5215 -12.103466 -5.1512768 -13.214936 -17.944185 -3014.5215 0 733300 -3014.5215 -3014.5215 -11.060654 -3.8994377 -10.003504 -19.27902 -3014.5215 0 733400 -3014.5215 -3014.5215 -0.26712033 -0.11695843 -0.58522416 -0.099178393 -3014.5215 0 733500 -3014.5215 -3014.5215 -0.46255551 -0.35467287 -0.43339846 -0.59959522 -3014.5215 0 733592 -3014.5215 -3014.5215 -0.001403815 -0.0018325692 -0.0027116665 0.00033279077 -3014.5215 0 Loop time of 2.07396 on 1 procs for 627 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 = -3014.37459323 -3014.52147193 -3014.52147193 Force two-norm initial, final = 28.195 4.28388e-06 Force max component initial, final = 27.0117 2.58057e-06 Final line search alpha, max atom move = 1 2.58057e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2983 | 1.2983 | 1.2983 | 0.0 | 62.60 Neigh | 0.51987 | 0.51987 | 0.51987 | 0.0 | 25.07 Comm | 0.058939 | 0.058939 | 0.058939 | 0.0 | 2.84 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.04 Other | | 0.1958 | | | 9.44 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 220 Dangerous builds = 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 : 733592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733592 -3013.1793 -3013.1793 7534.7073 -1736.5306 509.00501 23831.648 -3013.1793 0 733600 -3013.2495 -3013.2495 -6040.2997 -6408.76 -11371.373 -340.76641 -3013.2495 0 733700 -3013.283 -3013.283 126.64075 -296.85473 -175.34962 852.12661 -3013.283 0 733800 -3013.2835 -3013.2835 76.64088 37.428802 42.418837 150.075 -3013.2835 0 733900 -3013.2835 -3013.2835 17.109867 0.48446174 54.162302 -3.3171631 -3013.2835 0 734000 -3013.2835 -3013.2835 -1.838743 -1.241536 -0.8583358 -3.4163572 -3013.2835 0 734100 -3013.2835 -3013.2835 -1.8562976 5.4536066 -1.3599054 -9.6625939 -3013.2835 0 734200 -3013.2835 -3013.2835 0.19299519 0.18890808 -0.12140612 0.5114836 -3013.2835 0 734278 -3013.2835 -3013.2835 -0.064284121 -0.2672588 0.31761149 -0.24320506 -3013.2835 0 Loop time of 2.47984 on 1 procs for 686 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 = -3013.1792721 -3013.28348447 -3013.28348447 Force two-norm initial, final = 23.6644 0.000493187 Force max component initial, final = 22.6806 0.000302374 Final line search alpha, max atom move = 1 0.000302374 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7209 | 1.7209 | 1.7209 | 0.0 | 69.39 Neigh | 0.43433 | 0.43433 | 0.43433 | 0.0 | 17.51 Comm | 0.12195 | 0.12195 | 0.12195 | 0.0 | 4.92 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.016459 | 0.016459 | 0.016459 | 0.0 | 0.66 Other | | 0.186 | | | 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: 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 = 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 : 734278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734278 -3012.221 -3012.221 5898.4149 -1716.7058 351.78323 19060.167 -3012.221 0 734300 -3012.2813 -3012.2813 174.70489 -449.19099 784.96066 188.345 -3012.2813 0 734400 -3012.2886 -3012.2886 483.13347 1440.8425 68.291955 -59.73404 -3012.2886 0 734500 -3012.289 -3012.289 20.711918 108.63388 -98.803917 52.305791 -3012.289 0 734600 -3012.289 -3012.289 -3.1743925 -5.9349785 -1.1365975 -2.4516014 -3012.289 0 734700 -3012.289 -3012.289 10.074648 -5.8147067 16.334381 19.704269 -3012.289 0 734800 -3012.289 -3012.289 -0.091383898 0.20199692 0.039065066 -0.51521368 -3012.289 0 734900 -3012.289 -3012.289 -0.15053609 -0.32550217 -0.10114129 -0.024964808 -3012.289 0 734930 -3012.289 -3012.289 -0.049596492 -0.043053113 -0.051665342 -0.054071019 -3012.289 0 Loop time of 2.87046 on 1 procs for 652 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 = -3012.22098361 -3012.28903099 -3012.28903099 Force two-norm initial, final = 18.9529 9.06821e-05 Force max component initial, final = 18.1465 5.1479e-05 Final line search alpha, max atom move = 1 5.1479e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0016 | 2.0016 | 2.0016 | 0.0 | 69.73 Neigh | 0.56968 | 0.56968 | 0.56968 | 0.0 | 19.85 Comm | 0.08818 | 0.08818 | 0.08818 | 0.0 | 3.07 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.03 Other | | 0.2099 | | | 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: 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 = 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 : 734930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734930 -3011.4897 -3011.4897 4552.4884 -1320.4771 328.62518 14649.317 -3011.4897 0 735000 -3011.5293 -3011.5293 -1194.375 -1335.3789 -1089.3482 -1158.3979 -3011.5293 0 735100 -3011.5301 -3011.5301 1.4298007 148.30346 -347.39473 203.38066 -3011.5301 0 735200 -3011.5301 -3011.5301 -0.98664906 -2.2365743 -7.8621229 7.13875 -3011.5301 0 735300 -3011.5301 -3011.5301 -6.8421623 -3.9315343 -12.933714 -3.661238 -3011.5301 0 735400 -3011.5301 -3011.5301 -0.56113425 0.34002819 -1.1123892 -0.91104169 -3011.5301 0 735500 -3011.5301 -3011.5301 0.35847279 -0.063103187 0.79183968 0.34668189 -3011.5301 0 735600 -3011.5301 -3011.5301 -0.0018730241 -0.1190809 -0.25648191 0.36994374 -3011.5301 0 735700 -3011.5301 -3011.5301 0.010732854 -0.0027113609 0.012475643 0.022434279 -3011.5301 0 735762 -3011.5301 -3011.5301 0.00035368152 -0.00047143531 0.0011278341 0.00040464576 -3011.5301 0 Loop time of 2.76822 on 1 procs for 832 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 = -3011.48968641 -3011.53014283 -3011.53014283 Force two-norm initial, final = 14.5592 1.4744e-06 Force max component initial, final = 13.9514 1.07434e-06 Final line search alpha, max atom move = 1 1.07434e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9789 | 1.9789 | 1.9789 | 0.0 | 71.49 Neigh | 0.40153 | 0.40153 | 0.40153 | 0.0 | 14.50 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 5.32 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.04 Other | | 0.2392 | | | 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: 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 = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735762 -3010.9769 -3010.9769 3193.1356 -999.01373 295.93679 10282.484 -3010.9769 0 735800 -3010.9957 -3010.9957 -118.3657 -409.29345 88.203623 -34.007272 -3010.9957 0 735900 -3010.997 -3010.997 72.061837 17.546512 57.278487 141.36051 -3010.997 0 736000 -3010.997 -3010.997 -59.467796 -73.620264 0.026516898 -104.80964 -3010.997 0 736100 -3010.997 -3010.997 -2.5275922 -0.72886023 -4.2044521 -2.6494644 -3010.997 0 736200 -3010.997 -3010.997 7.6071709 9.8369608 3.8540049 9.1305471 -3010.997 0 736300 -3010.997 -3010.997 0.10308984 -0.0078292988 0.24830504 0.068793772 -3010.997 0 736400 -3010.997 -3010.997 0.098740074 0.077277326 0.21398085 0.0049620488 -3010.997 0 736489 -3010.997 -3010.997 -0.0037486323 1.7613047e-05 0.0021443204 -0.01340783 -3010.997 0 Loop time of 1.5513 on 1 procs for 727 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 = -3010.97685664 -3010.99704429 -3010.99704429 Force two-norm initial, final = 10.2236 3.16169e-05 Force max component initial, final = 9.795 1.27722e-05 Final line search alpha, max atom move = 1 1.27722e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 65.34 Neigh | 0.3205 | 0.3205 | 0.3205 | 0.0 | 20.66 Comm | 0.068066 | 0.068066 | 0.068066 | 0.0 | 4.39 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.05 Other | | 0.1481 | | | 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: 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 = 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 : 736489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736489 -3010.6746 -3010.6746 1868.8238 -567.38298 143.55081 6030.3035 -3010.6746 0 736500 -3010.6802 -3010.6802 -358.04529 -135.11315 -435.03047 -503.99224 -3010.6802 0 736600 -3010.6816 -3010.6816 -27.717216 -44.179692 -23.989086 -14.98287 -3010.6816 0 736700 -3010.6817 -3010.6817 3.5826299 28.526614 -26.681408 8.9026834 -3010.6817 0 736800 -3010.6817 -3010.6817 -6.428462 -12.578903 -4.7548191 -1.9516642 -3010.6817 0 736900 -3010.6817 -3010.6817 0.2320516 0.068066902 0.58410124 0.043986667 -3010.6817 0 737000 -3010.6817 -3010.6817 -0.0021927676 0.034452399 -0.011530406 -0.029500296 -3010.6817 0 737100 -3010.6817 -3010.6817 -0.0012749268 0.00041781668 -0.0021752177 -0.0020673795 -3010.6817 0 737200 -3010.6817 -3010.6817 3.3691488e-05 1.666961e-05 1.7462658e-05 6.6942196e-05 -3010.6817 0 737205 -3010.6817 -3010.6817 3.4935123e-06 4.4180942e-05 -9.6681776e-05 6.298137e-05 -3010.6817 0 Loop time of 1.64992 on 1 procs for 716 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 = -3010.67459931 -3010.68165257 -3010.68165257 Force two-norm initial, final = 5.99257 1.18367e-07 Force max component initial, final = 5.74541 9.21229e-08 Final line search alpha, max atom move = 1 9.21229e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1871 | 1.1871 | 1.1871 | 0.0 | 71.95 Neigh | 0.24468 | 0.24468 | 0.24468 | 0.0 | 14.83 Comm | 0.065691 | 0.065691 | 0.065691 | 0.0 | 3.98 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.05 Other | | 0.1514 | | | 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: 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 = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737205 -3010.5811 -3010.5811 640.69088 -68.982205 47.323552 1943.7313 -3010.5811 0 737300 -3010.5819 -3010.5819 30.752353 -4.0984107 40.154501 56.200969 -3010.5819 0 737400 -3010.5819 -3010.5819 -3.0228066 -5.0782006 0.21588827 -4.2061076 -3010.5819 0 737500 -3010.5819 -3010.5819 -0.39745593 -0.22139739 -0.49550851 -0.47546187 -3010.5819 0 737600 -3010.5819 -3010.5819 -0.47129416 0.3150913 -0.06923999 -1.6597338 -3010.5819 0 737700 -3010.5819 -3010.5819 0.0010505241 0.00086594308 0.0015545503 0.00073107889 -3010.5819 0 737768 -3010.5819 -3010.5819 -7.3677158e-05 0.00031036888 -2.5944074e-05 -0.00050545628 -3010.5819 0 Loop time of 1.81571 on 1 procs for 563 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 = -3010.58112916 -3010.58186341 -3010.58186341 Force two-norm initial, final = 1.923 5.77449e-07 Force max component initial, final = 1.8521 4.81628e-07 Final line search alpha, max atom move = 1 4.81628e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3392 | 1.3392 | 1.3392 | 0.0 | 73.75 Neigh | 0.27067 | 0.27067 | 0.27067 | 0.0 | 14.91 Comm | 0.042592 | 0.042592 | 0.042592 | 0.0 | 2.35 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.1625 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 737768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737768 -3010.6943 -3010.6943 -598.57804 281.3666 -17.076656 -2060.024 -3010.6943 0 737800 -3010.6951 -3010.6951 2.8211862 64.966477 -59.170798 2.6678797 -3010.6951 0 737900 -3010.6952 -3010.6952 2.9858309 23.498769 -11.89089 -2.6503865 -3010.6952 0 738000 -3010.6952 -3010.6952 2.6859641 -0.58081821 1.1248198 7.5138908 -3010.6952 0 738100 -3010.6952 -3010.6952 -2.4397394 0.37082209 -6.4290281 -1.2610122 -3010.6952 0 738200 -3010.6952 -3010.6952 -0.60845911 -1.1918172 -0.4345763 -0.19898382 -3010.6952 0 738300 -3010.6952 -3010.6952 0.21316117 0.065142816 0.46943355 0.10490713 -3010.6952 0 738341 -3010.6952 -3010.6952 -0.040555077 -0.10554955 0.0074003054 -0.023515992 -3010.6952 0 Loop time of 1.89314 on 1 procs for 573 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 = -3010.69429907 -3010.69516252 -3010.69516252 Force two-norm initial, final = 2.05716 0.000116524 Force max component initial, final = 1.96298 0.000100573 Final line search alpha, max atom move = 1 0.000100573 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2925 | 1.2925 | 1.2925 | 0.0 | 68.27 Neigh | 0.31837 | 0.31837 | 0.31837 | 0.0 | 16.82 Comm | 0.095339 | 0.095339 | 0.095339 | 0.0 | 5.04 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.1861 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 134 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 : 738341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738341 -3011.0147 -3011.0147 -1860.018 550.24988 -136.69838 -5993.6056 -3011.0147 0 738400 -3011.0218 -3011.0218 -296.54035 -951.97826 -717.32659 779.68379 -3011.0218 0 738500 -3011.022 -3011.022 -22.864223 -34.803925 14.359473 -48.148216 -3011.022 0 738600 -3011.022 -3011.022 10.276832 33.570002 -1.4901034 -1.2494044 -3011.022 0 738700 -3011.022 -3011.022 -1.4335133 -0.64655972 -0.5253427 -3.1286375 -3011.022 0 738800 -3011.022 -3011.022 0.14829163 0.55986046 -0.32538692 0.21040135 -3011.022 0 738900 -3011.022 -3011.022 -0.22023263 -0.58427264 -0.21432066 0.13789541 -3011.022 0 739000 -3011.022 -3011.022 0.13089191 0.10951389 0.18672527 0.09643656 -3011.022 0 739100 -3011.022 -3011.022 0.00032205619 0.00080393223 0.00011920166 4.3034689e-05 -3011.022 0 739200 -3011.022 -3011.022 3.9613853e-08 1.7254244e-07 -9.9777493e-08 4.6076613e-08 -3011.022 0 739300 -3011.022 -3011.022 -1.5668479e-08 1.1853945e-08 -9.7635586e-08 3.8776205e-08 -3011.022 0 739337 -3011.022 -3011.022 1.2061283e-08 7.1636654e-09 1.933281e-08 9.6873718e-09 -3011.022 0 Loop time of 3.5522 on 1 procs for 996 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 = -3011.01465685 -3011.02200915 -3011.02200915 Force two-norm initial, final = 5.95423 4.20122e-11 Force max component initial, final = 5.71105 1.84196e-11 Final line search alpha, max atom move = 1 1.84196e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.75 | 2.75 | 2.75 | 0.0 | 77.42 Neigh | 0.29208 | 0.29208 | 0.29208 | 0.0 | 8.22 Comm | 0.097062 | 0.097062 | 0.097062 | 0.0 | 2.73 Output | 0.012534 | 0.012534 | 0.012534 | 0.0 | 0.35 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.03 Other | | 0.3993 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 739337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739337 -3011.5472 -3011.5472 -3002.7856 993.83452 -228.54543 -9773.6458 -3011.5472 0 739400 -3011.5667 -3011.5667 -304.86566 -762.42064 157.23113 -309.40748 -3011.5667 0 739500 -3011.5672 -3011.5672 -6.1579658 -7.7583296 -10.118056 -0.59751152 -3011.5672 0 739600 -3011.5672 -3011.5672 -3.0232188 -3.2754059 -6.5307862 0.73653567 -3011.5672 0 739700 -3011.5672 -3011.5672 -5.0150447 -12.132307 -2.4416047 -0.47122268 -3011.5672 0 739800 -3011.5672 -3011.5672 -0.018061419 -0.051357484 -0.057644408 0.054817635 -3011.5672 0 739889 -3011.5672 -3011.5672 0.0072437324 0.0089968204 0.0038385808 0.0088957959 -3011.5672 0 Loop time of 1.89129 on 1 procs for 552 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 = -3011.54715563 -3011.56717643 -3011.56717643 Force two-norm initial, final = 9.72106 1.4739e-05 Force max component initial, final = 9.31188 8.5701e-06 Final line search alpha, max atom move = 1 8.5701e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 68.49 Neigh | 0.39222 | 0.39222 | 0.39222 | 0.0 | 20.74 Comm | 0.045323 | 0.045323 | 0.045323 | 0.0 | 2.40 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.03 Other | | 0.1576 | | | 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: 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 = 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 : 739889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739889 -3012.299 -3012.299 -4214.2698 1080.6918 -202.65798 -13520.843 -3012.299 0 739900 -3012.3299 -3012.3299 -304.70682 -3048.5652 -832.95934 2967.4041 -3012.3299 0 740000 -3012.3379 -3012.3379 -482.30929 -701.96724 -252.26988 -492.69076 -3012.3379 0 740100 -3012.3381 -3012.3381 1.4939499 5.3160847 -5.0593166 4.2250815 -3012.3381 0 740200 -3012.3381 -3012.3381 40.39046 84.124866 -29.944121 66.990635 -3012.3381 0 740300 -3012.3381 -3012.3381 -0.55754803 -1.3474887 -0.55505818 0.22990282 -3012.3381 0 740400 -3012.3381 -3012.3381 0.11605616 -0.30843812 0.77954928 -0.12294268 -3012.3381 0 740500 -3012.3381 -3012.3381 -0.12704975 0.3570442 0.081623967 -0.81981741 -3012.3381 0 740566 -3012.3381 -3012.3381 -0.12013433 0.31823045 -0.086731739 -0.59190169 -3012.3381 0 Loop time of 2.4293 on 1 procs for 677 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 = -3012.29898417 -3012.33806042 -3012.33806042 Force two-norm initial, final = 13.423 0.000787264 Force max component initial, final = 12.8798 0.000563836 Final line search alpha, max atom move = 1 0.000563836 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7643 | 1.7643 | 1.7643 | 0.0 | 72.62 Neigh | 0.33101 | 0.33101 | 0.33101 | 0.0 | 13.63 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 4.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.03 Other | | 0.2305 | | | 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: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59607 Ave neighs/atom = 513.853 Neighbor list builds = 184 Dangerous builds = 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 : 740566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740566 -3013.2785 -3013.2785 -5419.2468 1338.1791 -381.37951 -17214.54 -3013.2785 0 740600 -3013.3389 -3013.3389 -262.63036 2361.7607 -1603.7859 -1545.8659 -3013.3389 0 740700 -3013.343 -3013.343 -110.42796 13.786588 34.857734 -379.92821 -3013.343 0 740800 -3013.3432 -3013.3432 -5.4155333 -14.239657 10.036149 -12.043092 -3013.3432 0 740900 -3013.3432 -3013.3432 0.30854187 0.67767297 2.1025531 -1.8546005 -3013.3432 0 741000 -3013.3432 -3013.3432 -0.39669836 -0.22011015 -1.0532291 0.083244218 -3013.3432 0 741100 -3013.3432 -3013.3432 0.022299358 0.12783748 0.014520315 -0.075459725 -3013.3432 0 741200 -3013.3432 -3013.3432 0.014904034 0.010639441 -0.011411774 0.045484435 -3013.3432 0 741300 -3013.3432 -3013.3432 -0.0058422824 -0.0058916018 -0.0061563766 -0.0054788687 -3013.3432 0 741400 -3013.3432 -3013.3432 -1.3010273e-06 -1.2102059e-06 -1.3964064e-06 -1.2964697e-06 -3013.3432 0 741494 -3013.3432 -3013.3432 -8.8007017e-10 -4.7243527e-08 3.6051675e-08 8.5516409e-09 -3013.3432 0 Loop time of 3.01039 on 1 procs for 928 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.27849771 -3013.34319466 -3013.34319466 Force two-norm initial, final = 17.0903 1.95048e-10 Force max component initial, final = 16.3943 5.64478e-11 Final line search alpha, max atom move = 1 5.64478e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2552 | 2.2552 | 2.2552 | 0.0 | 74.91 Neigh | 0.34261 | 0.34261 | 0.34261 | 0.0 | 11.38 Comm | 0.13221 | 0.13221 | 0.13221 | 0.0 | 4.39 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.04 Other | | 0.279 | | | 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: 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 = 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 : 741494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741494 -3014.4969 -3014.4969 -6515.6171 1524.5897 -410.88491 -20660.556 -3014.4969 0 741500 -3014.5609 -3014.5609 -4048.205 -3409.4482 -6935.1883 -1799.9784 -3014.5609 0 741600 -3014.5922 -3014.5922 104.08459 61.281348 249.72391 1.2485166 -3014.5922 0 741700 -3014.5926 -3014.5926 -11.879319 -13.691099 43.574907 -65.521766 -3014.5926 0 741800 -3014.5926 -3014.5926 -33.268812 -44.260624 -70.742309 15.196495 -3014.5926 0 741900 -3014.5926 -3014.5926 1.1998571 3.5106425 -0.25064348 0.33957244 -3014.5926 0 742000 -3014.5926 -3014.5926 0.49864369 14.449647 -5.7077334 -7.2459823 -3014.5926 0 742100 -3014.5926 -3014.5926 -0.61292378 1.096042 -1.6301385 -1.3046748 -3014.5926 0 742200 -3014.5926 -3014.5926 -0.51719024 -0.48202792 -0.51838147 -0.55116133 -3014.5926 0 742300 -3014.5926 -3014.5926 0.0097894515 0.011313143 0.10555593 -0.087500716 -3014.5926 0 742400 -3014.5926 -3014.5926 -0.0080753278 -0.0067374896 -0.017721459 0.0002329649 -3014.5926 0 742500 -3014.5926 -3014.5926 0.0007242601 -0.00027973265 0.00068911971 0.0017633933 -3014.5926 0 742600 -3014.5926 -3014.5926 -1.0819902e-07 2.5445233e-06 -2.7800337e-06 -8.9086601e-08 -3014.5926 0 742668 -3014.5926 -3014.5926 -2.0581291e-07 -6.1149368e-08 -4.3179834e-07 -1.2449103e-07 -3014.5926 0 Loop time of 4.33861 on 1 procs for 1174 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 = -3014.4969024 -3014.59263127 -3014.59263127 Force two-norm initial, final = 20.5178 4.34575e-10 Force max component initial, final = 19.6698 4.10952e-10 Final line search alpha, max atom move = 1 4.10952e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.047 | 3.047 | 3.047 | 0.0 | 70.23 Neigh | 0.67952 | 0.67952 | 0.67952 | 0.0 | 15.66 Comm | 0.16745 | 0.16745 | 0.16745 | 0.0 | 3.86 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.03 Other | | 0.4429 | | | 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: 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 = 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 : 742668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742668 -3015.9603 -3015.9603 -7737.3503 1387.775 -452.91496 -24146.911 -3015.9603 0 742700 -3016.0831 -3016.0831 -785.70516 -1776.9991 6.6141728 -586.7306 -3016.0831 0 742800 -3016.093 -3016.093 83.228524 180.65906 -260.28106 329.30758 -3016.093 0 742900 -3016.0932 -3016.0932 -17.883014 -7.2882364 -9.6890984 -36.671707 -3016.0932 0 743000 -3016.0932 -3016.0932 -2.2047341 -2.5468988 -0.43707162 -3.630232 -3016.0932 0 743100 -3016.0932 -3016.0932 0.15102865 0.28425517 0.12724995 0.041580828 -3016.0932 0 743200 -3016.0932 -3016.0932 0.14362838 -0.1320974 -0.14880388 0.71178644 -3016.0932 0 743300 -3016.0932 -3016.0932 0.030957249 0.014182219 0.0089811509 0.069708378 -3016.0932 0 743400 -3016.0932 -3016.0932 0.00052080113 -0.0039168071 -0.0025367282 0.0080159387 -3016.0932 0 743500 -3016.0932 -3016.0932 -4.3792618e-08 6.3566887e-07 -6.6410949e-08 -7.0063578e-07 -3016.0932 0 743600 -3016.0932 -3016.0932 -4.715205e-08 -3.4835523e-08 -1.3586672e-07 2.9246092e-08 -3016.0932 0 743605 -3016.0932 -3016.0932 3.9524366e-07 3.0899654e-07 2.2374758e-08 8.5435969e-07 -3016.0932 0 Loop time of 3.51824 on 1 procs for 937 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 = -3015.96030924 -3016.09321068 -3016.09321068 Force two-norm initial, final = 23.9552 8.96259e-10 Force max component initial, final = 22.9802 8.13087e-10 Final line search alpha, max atom move = 1 8.13087e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5661 | 2.5661 | 2.5661 | 0.0 | 72.94 Neigh | 0.56652 | 0.56652 | 0.56652 | 0.0 | 16.10 Comm | 0.13191 | 0.13191 | 0.13191 | 0.0 | 3.75 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.03 Other | | 0.2523 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743605 -3017.6696 -3017.6696 -8841.9272 1151.5568 -444.43872 -27232.9 -3017.6696 0 743700 -3017.8422 -3017.8422 272.31886 154.06409 109.31254 553.57995 -3017.8422 0 743800 -3017.8428 -3017.8428 -31.544672 -67.4791 14.801352 -41.956266 -3017.8428 0 743900 -3017.8429 -3017.8429 -5.6503248 -17.892577 -16.926452 17.868054 -3017.8429 0 744000 -3017.8429 -3017.8429 1.5368783 2.1213631 1.2322524 1.2570194 -3017.8429 0 744100 -3017.8429 -3017.8429 2.0954123 3.325721 -0.25036961 3.2108855 -3017.8429 0 744200 -3017.8429 -3017.8429 -0.59977557 0.14479562 -1.671113 -0.27300937 -3017.8429 0 744300 -3017.8429 -3017.8429 -0.40203283 -0.40338732 -0.25322817 -0.54948299 -3017.8429 0 744400 -3017.8429 -3017.8429 -0.081669986 -0.14460581 -0.011313482 -0.089090666 -3017.8429 0 744500 -3017.8429 -3017.8429 -0.0052080369 -0.023918051 -0.001693761 0.0099877011 -3017.8429 0 744600 -3017.8429 -3017.8429 -0.0016351791 -0.0026392769 0.0026044593 -0.0048707196 -3017.8429 0 744663 -3017.8429 -3017.8429 0.0019052967 0.0024304144 0.0022901036 0.00099537199 -3017.8429 0 Loop time of 3.42193 on 1 procs for 1058 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 = -3017.66957943 -3017.84288143 -3017.84288143 Force two-norm initial, final = 27.0065 8.13775e-06 Force max component initial, final = 25.9055 2.31061e-06 Final line search alpha, max atom move = 1 2.31061e-06 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4281 | 2.4281 | 2.4281 | 0.0 | 70.96 Neigh | 0.56239 | 0.56239 | 0.56239 | 0.0 | 16.43 Comm | 0.14152 | 0.14152 | 0.14152 | 0.0 | 4.14 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.04 Other | | 0.2884 | | | 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: 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 = 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 : 744663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744663 -3019.6102 -3019.6102 -9757.5118 832.98222 -383.49836 -29722.019 -3019.6102 0 744700 -3019.808 -3019.808 -2252.2935 -5135.2261 1240.2629 -2861.9173 -3019.808 0 744800 -3019.8204 -3019.8204 189.51477 103.90236 282.79396 181.84799 -3019.8204 0 744900 -3019.8216 -3019.8216 2.2305477 10.445268 -17.561244 13.807619 -3019.8216 0 745000 -3019.8216 -3019.8216 -42.810655 -99.13695 -49.670503 20.37549 -3019.8216 0 745100 -3019.8216 -3019.8216 -1.0730329 -1.2670584 4.3729482 -6.3249885 -3019.8216 0 745200 -3019.8216 -3019.8216 0.084418941 0.02553282 0.12280603 0.10491797 -3019.8216 0 745300 -3019.8216 -3019.8216 0.017598076 0.026519548 0.0091806991 0.017093982 -3019.8216 0 745315 -3019.8216 -3019.8216 0.0097881528 -0.0080446487 0.034890654 0.0025184526 -3019.8216 0 Loop time of 2.44769 on 1 procs for 652 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 = -3019.61019199 -3019.8216415 -3019.8216415 Force two-norm initial, final = 29.477 3.4575e-05 Force max component initial, final = 28.259 3.31571e-05 Final line search alpha, max atom move = 1 3.31571e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6843 | 1.6843 | 1.6843 | 0.0 | 68.81 Neigh | 0.47723 | 0.47723 | 0.47723 | 0.0 | 19.50 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 4.45 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.03 Other | | 0.1764 | | | 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: 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 = 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 : 745315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745315 -3021.7314 -3021.7314 -10408.105 261.28177 -242.34204 -31243.256 -3021.7314 0 745400 -3021.9647 -3021.9647 -372.90129 -529.9071 -690.06668 101.2699 -3021.9647 0 745500 -3021.9692 -3021.9692 -11.877315 -12.949705 -10.933957 -11.748282 -3021.9692 0 745600 -3021.9693 -3021.9693 0.87167155 37.65642 -54.048295 19.006889 -3021.9693 0 745700 -3021.9693 -3021.9693 6.3555905 8.7921956 6.1391875 4.1353883 -3021.9693 0 745800 -3021.9693 -3021.9693 -0.8543187 -1.6459351 -2.1126926 1.1956716 -3021.9693 0 745900 -3021.9693 -3021.9693 -0.41691568 -0.73030911 1.4256516 -1.9460895 -3021.9693 0 746000 -3021.9693 -3021.9693 0.32296426 0.67860982 -0.099905179 0.39018814 -3021.9693 0 746100 -3021.9693 -3021.9693 -0.023123126 -0.0047384936 -0.029587912 -0.035042973 -3021.9693 0 746200 -3021.9693 -3021.9693 -0.0076817056 -0.010438121 -0.0045393702 -0.0080676258 -3021.9693 0 746300 -3021.9693 -3021.9693 0.00036461644 0.00050518607 0.00036003855 0.0002286247 -3021.9693 0 746309 -3021.9693 -3021.9693 0.00010564324 0.00010312214 6.4319079e-05 0.0001494885 -3021.9693 0 Loop time of 3.35847 on 1 procs for 994 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 = -3021.73138186 -3021.96929356 -3021.96929356 Force two-norm initial, final = 30.9936 1.99672e-07 Force max component initial, final = 29.6891 1.4206e-07 Final line search alpha, max atom move = 1 1.4206e-07 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3552 | 2.3552 | 2.3552 | 0.0 | 70.13 Neigh | 0.56058 | 0.56058 | 0.56058 | 0.0 | 16.69 Comm | 0.15246 | 0.15246 | 0.15246 | 0.0 | 4.54 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.03 Other | | 0.2888 | | | 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: 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 = 248 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746309 -3023.9277 -3023.9277 -10515.913 -714.45301 294.92682 -31128.214 -3023.9277 0 746400 -3024.1651 -3024.1651 -298.02127 213.1988 -699.72338 -407.53922 -3024.1651 0 746500 -3024.1682 -3024.1682 -38.544256 -64.482148 182.2954 -233.44602 -3024.1682 0 746600 -3024.1683 -3024.1683 -5.9733406 15.611167 -47.970911 14.439722 -3024.1683 0 746700 -3024.1683 -3024.1683 -8.4799564 -10.802821 -9.8038351 -4.8332134 -3024.1683 0 746800 -3024.1683 -3024.1683 -2.8806353 -2.8355224 1.4185415 -7.224925 -3024.1683 0 746900 -3024.1683 -3024.1683 -0.0096447315 -0.78715634 -0.19223102 0.95045316 -3024.1683 0 747000 -3024.1683 -3024.1683 -0.37094499 -0.5482748 -0.41111671 -0.15344346 -3024.1683 0 747100 -3024.1683 -3024.1683 -0.016739956 -0.029355916 -0.042742266 0.021878314 -3024.1683 0 747200 -3024.1683 -3024.1683 -2.8526624e-05 0.0027463777 -0.0033456535 0.00051369587 -3024.1683 0 747300 -3024.1683 -3024.1683 3.8517773e-05 4.8315807e-05 3.6554373e-05 3.0683138e-05 -3024.1683 0 747332 -3024.1683 -3024.1683 3.9630937e-06 -9.3389365e-07 -8.1247466e-07 1.363565e-05 -3024.1683 0 Loop time of 2.3567 on 1 procs for 1023 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 = -3023.92772573 -3024.16830299 -3024.16830299 Force two-norm initial, final = 30.9095 1.3158e-08 Force max component initial, final = 29.5633 1.29511e-08 Final line search alpha, max atom move = 1 1.29511e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7004 | 1.7004 | 1.7004 | 0.0 | 72.15 Neigh | 0.33438 | 0.33438 | 0.33438 | 0.0 | 14.19 Comm | 0.087825 | 0.087825 | 0.087825 | 0.0 | 3.73 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.05 Other | | 0.2327 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 747332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747332 -3026.0191 -3026.0191 -9852.6537 -1932.0808 953.98913 -28579.869 -3026.0191 0 747400 -3026.2198 -3026.2198 1526.4456 3253.125 522.13616 804.07581 -3026.2198 0 747500 -3026.2245 -3026.2245 -33.134731 -47.308845 -23.508604 -28.586744 -3026.2245 0 747600 -3026.2245 -3026.2245 16.883046 45.158367 -4.2219998 9.7127705 -3026.2245 0 747700 -3026.2246 -3026.2246 -1.9593712 0.102318 -3.0887687 -2.8916628 -3026.2246 0 747800 -3026.2246 -3026.2246 0.82553779 -0.61608781 2.7041779 0.38852329 -3026.2246 0 747900 -3026.2246 -3026.2246 -0.23212806 -2.1281034 1.0491094 0.38260978 -3026.2246 0 748000 -3026.2246 -3026.2246 0.15772113 0.2104674 -0.13071489 0.3934109 -3026.2246 0 748100 -3026.2246 -3026.2246 0.073842737 0.040585041 -0.040818701 0.22176187 -3026.2246 0 748200 -3026.2246 -3026.2246 0.001652514 -0.0025837348 0.0028243884 0.0047168885 -3026.2246 0 748285 -3026.2246 -3026.2246 -8.1652864e-05 -0.00021966005 -0.00034777712 0.00032247858 -3026.2246 0 Loop time of 3.06511 on 1 procs for 953 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 = -3026.01912073 -3026.22455843 -3026.22455843 Force two-norm initial, final = 28.4678 5.02578e-07 Force max component initial, final = 27.1282 3.29953e-07 Final line search alpha, max atom move = 1 3.29953e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3127 | 2.3127 | 2.3127 | 0.0 | 75.45 Neigh | 0.41353 | 0.41353 | 0.41353 | 0.0 | 13.49 Comm | 0.097083 | 0.097083 | 0.097083 | 0.0 | 3.17 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.04 Other | | 0.2405 | | | 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: 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 = 258 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748285 -3027.7418 -3027.7418 -8038.4893 -3331.2779 1995.585 -22779.775 -3027.7418 0 748300 -3027.8508 -3027.8508 -6099.3944 -11201.865 -2235.1427 -4861.1754 -3027.8508 0 748400 -3027.8704 -3027.8704 -12.28902 1047.9223 -487.32358 -597.46577 -3027.8704 0 748500 -3027.8712 -3027.8712 -24.3099 -23.634091 -16.197493 -33.098115 -3027.8712 0 748600 -3027.8712 -3027.8712 1.7641651 -1.3914986 6.8938196 -0.2098258 -3027.8712 0 748700 -3027.8712 -3027.8712 0.60720026 1.9022567 -0.56884909 0.48819316 -3027.8712 0 748800 -3027.8712 -3027.8712 -0.31206527 -0.79896731 -0.38443332 0.24720483 -3027.8712 0 748900 -3027.8712 -3027.8712 -0.60570086 -0.80065603 -0.49889038 -0.51755616 -3027.8712 0 749000 -3027.8712 -3027.8712 -0.44176583 0.22826259 -1.2616298 -0.2919303 -3027.8712 0 749100 -3027.8712 -3027.8712 0.04306776 -0.23526283 0.27075783 0.093708283 -3027.8712 0 749200 -3027.8712 -3027.8712 0.0016258767 0.0030668157 0.00016271539 0.0016480991 -3027.8712 0 749241 -3027.8712 -3027.8712 -0.00041796041 -0.00048923834 -0.00055444371 -0.00021019918 -3027.8712 0 Loop time of 3.3834 on 1 procs for 956 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 = -3027.74184452 -3027.87121284 -3027.87121284 Force two-norm initial, final = 22.9479 7.89653e-07 Force max component initial, final = 21.6121 5.25804e-07 Final line search alpha, max atom move = 1 5.25804e-07 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4372 | 2.4372 | 2.4372 | 0.0 | 72.03 Neigh | 0.47839 | 0.47839 | 0.47839 | 0.0 | 14.14 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 3.15 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.3599 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 215 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749241 -3028.7966 -3028.7966 -4844.2739 -4490.2417 3462.5898 -13505.17 -3028.7966 0 749300 -3028.8402 -3028.8402 330.42898 1030.3366 1077.9169 -1116.9665 -3028.8402 0 749400 -3028.8414 -3028.8414 -209.87686 -148.09462 57.132366 -538.66831 -3028.8414 0 749500 -3028.8415 -3028.8415 -8.0340474 -17.231064 0.5748375 -7.4459154 -3028.8415 0 749600 -3028.8415 -3028.8415 15.485158 46.559465 -4.8544063 4.7504145 -3028.8415 0 749700 -3028.8415 -3028.8415 -2.2227835 -2.4540473 2.9548081 -7.1691114 -3028.8415 0 749800 -3028.8415 -3028.8415 0.55739779 0.65489809 -0.44648496 1.4637802 -3028.8415 0 749900 -3028.8415 -3028.8415 0.1832048 0.338929 0.072727248 0.13795814 -3028.8415 0 749906 -3028.8415 -3028.8415 0.030199829 0.045142556 0.010660587 0.034796346 -3028.8415 0 Loop time of 1.87704 on 1 procs for 665 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 = -3028.79664597 -3028.84150052 -3028.84150052 Force two-norm initial, final = 14.4766 9.3751e-05 Force max component initial, final = 12.8081 4.28058e-05 Final line search alpha, max atom move = 1 4.28058e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4009 | 1.4009 | 1.4009 | 0.0 | 74.63 Neigh | 0.21172 | 0.21172 | 0.21172 | 0.0 | 11.28 Comm | 0.070631 | 0.070631 | 0.070631 | 0.0 | 3.76 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.1929 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 168 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749906 -3029.0076 -3029.0076 -874.15171 -5454.3305 4941.8016 -2109.9262 -3029.0076 0 750000 -3029.0094 -3029.0094 -33.297786 -37.130038 17.957015 -80.720335 -3029.0094 0 750100 -3029.0094 -3029.0094 -5.9667971 -5.373267 -3.2918934 -9.2352308 -3029.0094 0 750200 -3029.0094 -3029.0094 -0.17869864 1.2764101 -0.67097519 -1.1415309 -3029.0094 0 750300 -3029.0094 -3029.0094 -0.099643246 -0.089549005 -0.054718804 -0.15466193 -3029.0094 0 750400 -3029.0094 -3029.0094 -0.025420053 0.0088596966 -0.0098646327 -0.075255222 -3029.0094 0 750424 -3029.0094 -3029.0094 -0.094226474 -0.27409409 -0.088233404 0.079648076 -3029.0094 0 Loop time of 1.75371 on 1 procs for 518 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 = -3029.00756053 -3029.00941531 -3029.00941531 Force two-norm initial, final = 7.29079 0.000308987 Force max component initial, final = 5.1717 0.000259921 Final line search alpha, max atom move = 1 0.000259921 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.244 | 1.244 | 1.244 | 0.0 | 70.93 Neigh | 0.25284 | 0.25284 | 0.25284 | 0.0 | 14.42 Comm | 0.050539 | 0.050539 | 0.050539 | 0.0 | 2.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.03 Other | | 0.2056 | | | 11.72 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: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 100 Dangerous builds = 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 : 750424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750424 -3028.4396 -3028.4396 2731.6496 -6011.4817 5812.2924 8394.1382 -3028.4396 0 750500 -3028.4565 -3028.4565 -142.99275 30.306427 -366.31241 -92.972265 -3028.4565 0 750600 -3028.4567 -3028.4567 -30.402261 5.2190271 -23.246808 -73.179003 -3028.4567 0 750700 -3028.4567 -3028.4567 -12.248726 -15.697737 -9.2256716 -11.822768 -3028.4567 0 750800 -3028.4567 -3028.4567 4.6504626 3.6280059 9.4474842 0.8758976 -3028.4567 0 750900 -3028.4567 -3028.4567 -0.010810333 2.9053286 0.33189209 -3.2696517 -3028.4567 0 751000 -3028.4567 -3028.4567 -0.21240327 -0.29980995 -0.20436539 -0.13303446 -3028.4567 0 751100 -3028.4567 -3028.4567 -0.00015507035 0.0028305238 -0.0080736836 0.0047779488 -3028.4567 0 751200 -3028.4567 -3028.4567 5.714104e-05 6.4223949e-05 4.654996e-05 6.0649211e-05 -3028.4567 0 751300 -3028.4567 -3028.4567 5.6420186e-08 1.0638095e-07 1.2511061e-07 -6.2231011e-08 -3028.4567 0 751330 -3028.4567 -3028.4567 2.6125309e-07 3.3698594e-07 5.8538777e-07 -1.3861445e-07 -3028.4567 0 Loop time of 3.12228 on 1 procs for 906 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 = -3028.43962814 -3028.45671833 -3028.45671833 Force two-norm initial, final = 11.5257 6.90674e-10 Force max component initial, final = 7.95889 5.55007e-10 Final line search alpha, max atom move = 1 5.55007e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1724 | 2.1724 | 2.1724 | 0.0 | 69.58 Neigh | 0.4551 | 0.4551 | 0.4551 | 0.0 | 14.58 Comm | 0.14004 | 0.14004 | 0.14004 | 0.0 | 4.49 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.03 Other | | 0.3534 | | | 11.32 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: 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 = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751330 -3027.3607 -3027.3607 5545.7989 -5600.4475 6219.6077 16018.237 -3027.3607 0 751400 -3027.4167 -3027.4167 57.250286 138.36312 137.29845 -103.91071 -3027.4167 0 751500 -3027.4178 -3027.4178 12.187518 23.354777 2.5099933 10.697784 -3027.4178 0 751600 -3027.4178 -3027.4178 31.36778 39.610645 16.036113 38.456582 -3027.4178 0 751700 -3027.4178 -3027.4178 -10.084671 -3.8959641 -7.0898997 -19.268148 -3027.4178 0 751800 -3027.4178 -3027.4178 -3.6788516 -4.0352169 -2.8101718 -4.1911663 -3027.4178 0 751900 -3027.4178 -3027.4178 -0.27131753 -0.41496472 -0.1420652 -0.25692267 -3027.4178 0 752000 -3027.4178 -3027.4178 0.015858925 0.14016607 -0.022463007 -0.070126283 -3027.4178 0 752100 -3027.4178 -3027.4178 -0.010065719 -0.0094868875 -0.0042296426 -0.016480627 -3027.4178 0 752197 -3027.4178 -3027.4178 -3.6021359e-05 -7.2757644e-07 -9.1785242e-06 -9.8157977e-05 -3027.4178 0 Loop time of 3.29845 on 1 procs for 867 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.36073461 -3027.41781877 -3027.41781877 Force two-norm initial, final = 17.826 1.49036e-07 Force max component initial, final = 15.1893 9.30728e-08 Final line search alpha, max atom move = 1 9.30728e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3569 | 2.3569 | 2.3569 | 0.0 | 71.45 Neigh | 0.52727 | 0.52727 | 0.52727 | 0.0 | 15.99 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 3.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.03 Other | | 0.29 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 752197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752197 -3026.0709 -3026.0709 7106.4557 -5041.3856 5998.6337 20362.119 -3026.0709 0 752200 -3026.0828 -3026.0828 7369.057 3585.0998 331.92471 18190.147 -3026.0828 0 752300 -3026.156 -3026.156 -1151.6465 -867.71698 -1237.4157 -1349.8068 -3026.156 0 752400 -3026.1563 -3026.1563 -23.101361 -1.1500861 -7.5408354 -60.613161 -3026.1563 0 752500 -3026.1563 -3026.1563 -15.988606 88.522184 -66.545978 -69.942023 -3026.1563 0 752600 -3026.1563 -3026.1563 -0.099813831 -0.27973342 -0.79426121 0.77455315 -3026.1563 0 752700 -3026.1563 -3026.1563 0.4939227 0.41895189 0.80008176 0.26273445 -3026.1563 0 752800 -3026.1563 -3026.1563 -0.034208522 -0.02829927 -0.077773112 0.0034468162 -3026.1563 0 752900 -3026.1563 -3026.1563 0.016566962 -0.013942715 0.050514548 0.013129052 -3026.1563 0 753000 -3026.1563 -3026.1563 -0.0029690393 -0.0016943997 -0.0024071918 -0.0048055264 -3026.1563 0 753100 -3026.1563 -3026.1563 -7.4425168e-07 -1.3690493e-06 4.0404917e-07 -1.2677549e-06 -3026.1563 0 753200 -3026.1563 -3026.1563 5.7486874e-09 1.1741411e-08 1.574278e-08 -1.0238129e-08 -3026.1563 0 753253 -3026.1563 -3026.1563 3.7650037e-07 4.194868e-07 4.6025864e-07 2.4975566e-07 -3026.1563 0 Loop time of 3.71427 on 1 procs for 1056 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 = -3026.07090316 -3026.15632388 -3026.15632388 Force two-norm initial, final = 21.5583 6.39961e-10 Force max component initial, final = 19.3128 4.36622e-10 Final line search alpha, max atom move = 1 4.36622e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6726 | 2.6726 | 2.6726 | 0.0 | 71.96 Neigh | 0.48935 | 0.48935 | 0.48935 | 0.0 | 13.17 Comm | 0.18948 | 0.18948 | 0.18948 | 0.0 | 5.10 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.04 Other | | 0.3612 | | | 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 197 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 : 753253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753253 -3024.7865 -3024.7865 7204.8099 -4406.2171 5309.1767 20711.47 -3024.7865 0 753300 -3024.8711 -3024.8711 -527.79163 -594.0763 266.43145 -1255.73 -3024.8711 0 753400 -3024.8751 -3024.8751 -4.0626582 -8.2914593 -9.3677459 5.4712306 -3024.8751 0 753500 -3024.8752 -3024.8752 -8.7275124 -12.617788 -12.977113 -0.5876357 -3024.8752 0 753600 -3024.8752 -3024.8752 11.777651 23.080966 -6.7757789 19.027767 -3024.8752 0 753700 -3024.8752 -3024.8752 -2.0427179 -3.2489247 -2.8300803 -0.049148637 -3024.8752 0 753800 -3024.8752 -3024.8752 -0.067669408 -0.1825109 0.013316215 -0.033813534 -3024.8752 0 753900 -3024.8752 -3024.8752 -0.00043303608 -0.0019234191 0.0023971303 -0.0017728195 -3024.8752 0 754000 -3024.8752 -3024.8752 -1.4221012e-06 -2.724736e-06 2.9822406e-07 -1.8397917e-06 -3024.8752 0 754100 -3024.8752 -3024.8752 1.6864431e-07 3.7062352e-07 8.430796e-07 -7.0777018e-07 -3024.8752 0 754200 -3024.8752 -3024.8752 4.2791918e-07 9.852625e-07 1.5406458e-07 1.4443048e-07 -3024.8752 0 754218 -3024.8752 -3024.8752 6.9650621e-08 -3.3975945e-08 7.0504993e-08 1.7242282e-07 -3024.8752 0 Loop time of 3.47155 on 1 procs for 965 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.78645516 -3024.87515648 -3024.87515648 Force two-norm initial, final = 21.6075 2.53719e-10 Force max component initial, final = 19.6499 1.63576e-10 Final line search alpha, max atom move = 1 1.63576e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5733 | 2.5733 | 2.5733 | 0.0 | 74.13 Neigh | 0.50747 | 0.50747 | 0.50747 | 0.0 | 14.62 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 2.93 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.03 Other | | 0.2874 | | | 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: 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 = 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 : 754218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754218 -3023.634 -3023.634 6552.3187 -3714.362 4454.7358 18916.582 -3023.634 0 754300 -3023.7053 -3023.7053 237.95324 240.94901 226.12622 246.7845 -3023.7053 0 754400 -3023.7073 -3023.7073 16.48002 45.490495 -54.213914 58.163479 -3023.7073 0 754500 -3023.7074 -3023.7074 8.2321118 -6.1368949 -1.9812543 32.814485 -3023.7074 0 754600 -3023.7074 -3023.7074 4.0839262 5.6157337 4.3939425 2.2421024 -3023.7074 0 754700 -3023.7074 -3023.7074 -0.71609815 -0.04657056 -1.9361611 -0.16556278 -3023.7074 0 754800 -3023.7074 -3023.7074 -0.44745948 0.00095007839 0.40806955 -1.7513981 -3023.7074 0 754900 -3023.7074 -3023.7074 1.1679454 0.80226083 0.53304785 2.1685274 -3023.7074 0 755000 -3023.7074 -3023.7074 -0.10891031 -0.15565193 -0.064456163 -0.10662283 -3023.7074 0 755010 -3023.7074 -3023.7074 0.011851441 0.011624203 0.012638979 0.011291142 -3023.7074 0 Loop time of 3.02744 on 1 procs for 792 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 = -3023.63402087 -3023.70742573 -3023.70742573 Force two-norm initial, final = 19.5964 2.68964e-05 Force max component initial, final = 17.9525 1.19976e-05 Final line search alpha, max atom move = 1 1.19976e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1935 | 2.1935 | 2.1935 | 0.0 | 72.45 Neigh | 0.50848 | 0.50848 | 0.50848 | 0.0 | 16.80 Comm | 0.093005 | 0.093005 | 0.093005 | 0.0 | 3.07 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.03 Other | | 0.2313 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755010 -3022.6754 -3022.6754 5597.1023 -2848.0482 3597.8723 16041.483 -3022.6754 0 755100 -3022.7267 -3022.7267 7.1982961 190.8496 27.196721 -196.45143 -3022.7267 0 755200 -3022.7277 -3022.7277 22.032221 2.9296345 33.007582 30.159447 -3022.7277 0 755300 -3022.7277 -3022.7277 4.5892465 -0.84550497 17.401462 -2.7882176 -3022.7277 0 755400 -3022.7277 -3022.7277 -3.9954404 -2.3092541 -6.7925344 -2.8845327 -3022.7277 0 755500 -3022.7277 -3022.7277 0.062334226 -0.0257596 0.2744824 -0.061720125 -3022.7277 0 755600 -3022.7277 -3022.7277 0.0028176568 0.013851063 0.0021859639 -0.0075840563 -3022.7277 0 755700 -3022.7277 -3022.7277 0.0018447324 0.0010350396 0.0036904596 0.00080869815 -3022.7277 0 755791 -3022.7277 -3022.7277 6.3467648e-06 6.1722867e-07 6.4848833e-06 1.1938182e-05 -3022.7277 0 Loop time of 2.81714 on 1 procs for 781 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 = -3022.67544212 -3022.72773315 -3022.72773315 Force two-norm initial, final = 16.5176 1.36018e-08 Force max component initial, final = 15.2282 1.13326e-08 Final line search alpha, max atom move = 1 1.13326e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9922 | 1.9922 | 1.9922 | 0.0 | 70.72 Neigh | 0.46503 | 0.46503 | 0.46503 | 0.0 | 16.51 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 4.55 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.03 Other | | 0.2305 | | | 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: 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 = 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 : 755791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755791 -3021.9461 -3021.9461 4317.2097 -2118.9255 2694.2338 12376.321 -3021.9461 0 755800 -3021.9685 -3021.9685 -1978.5569 5701.9085 -6049.3436 -5588.2356 -3021.9685 0 755900 -3021.977 -3021.977 -45.892941 -53.633774 -44.395165 -39.649886 -3021.977 0 756000 -3021.9772 -3021.9772 -39.630839 -10.720529 -120.39479 12.222801 -3021.9772 0 756100 -3021.9772 -3021.9772 -7.2319609 21.916038 2.3629109 -45.974831 -3021.9772 0 756200 -3021.9772 -3021.9772 -1.0153737 -1.5223812 -0.37021229 -1.1535277 -3021.9772 0 756300 -3021.9772 -3021.9772 -0.36099656 0.096552882 -0.75069346 -0.42884909 -3021.9772 0 756400 -3021.9772 -3021.9772 -0.2830822 -0.29843026 -0.38159241 -0.16922393 -3021.9772 0 756500 -3021.9772 -3021.9772 -0.068169866 -0.059719892 -0.11017949 -0.034610211 -3021.9772 0 756600 -3021.9772 -3021.9772 -0.00871747 -0.0076663386 7.7184231e-06 -0.01849379 -3021.9772 0 756700 -3021.9772 -3021.9772 -0.023264372 0.035849445 -0.053882985 -0.051759577 -3021.9772 0 756800 -3021.9772 -3021.9772 -0.0015065253 -0.012049931 -0.00076320676 0.0082935617 -3021.9772 0 756900 -3021.9772 -3021.9772 -0.0001639323 -0.00016297128 -0.00016260243 -0.00016622319 -3021.9772 0 757000 -3021.9772 -3021.9772 -4.8870414e-07 -6.2080914e-07 -2.0723733e-07 -6.3806595e-07 -3021.9772 0 757044 -3021.9772 -3021.9772 4.4234206e-08 4.3831343e-08 3.3339101e-09 8.5537364e-08 -3021.9772 0 Loop time of 4.27012 on 1 procs for 1253 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 = -3021.94612547 -3021.97716835 -3021.97716835 Force two-norm initial, final = 12.706 1.1006e-10 Force max component initial, final = 11.7518 8.12195e-11 Final line search alpha, max atom move = 1 8.12195e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.15 | 3.15 | 3.15 | 0.0 | 73.77 Neigh | 0.5053 | 0.5053 | 0.5053 | 0.0 | 11.83 Comm | 0.22493 | 0.22493 | 0.22493 | 0.0 | 5.27 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.012525 | 0.012525 | 0.012525 | 0.0 | 0.29 Other | | 0.3771 | | | 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: 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 = 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 : 757044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757044 -3021.4605 -3021.4605 2800.619 -1538.7923 1752.2627 8188.3866 -3021.4605 0 757100 -3021.4738 -3021.4738 -87.365861 198.92624 -484.88914 23.865321 -3021.4738 0 757200 -3021.4744 -3021.4744 -8.5655853 -9.7335912 -10.559442 -5.4037227 -3021.4744 0 757300 -3021.4744 -3021.4744 -13.204588 -11.399716 -18.741545 -9.4725038 -3021.4744 0 757400 -3021.4744 -3021.4744 1.0835402 1.3217519 2.3443257 -0.41545716 -3021.4744 0 757500 -3021.4744 -3021.4744 -1.2410859 -4.7810595 -2.5844026 3.6422043 -3021.4744 0 757600 -3021.4744 -3021.4744 -0.32589896 -1.5633671 -0.75707459 1.3427448 -3021.4744 0 757700 -3021.4744 -3021.4744 0.014443264 -0.21154276 0.19917601 0.055696541 -3021.4744 0 757775 -3021.4744 -3021.4744 0.035524802 -0.12388463 0.14845706 0.082001976 -3021.4744 0 Loop time of 2.60174 on 1 procs for 731 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 = -3021.4605151 -3021.47441845 -3021.47441845 Force two-norm initial, final = 8.42612 0.000207873 Force max component initial, final = 7.77668 0.000141009 Final line search alpha, max atom move = 1 0.000141009 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8754 | 1.8754 | 1.8754 | 0.0 | 72.08 Neigh | 0.39211 | 0.39211 | 0.39211 | 0.0 | 15.07 Comm | 0.085752 | 0.085752 | 0.085752 | 0.0 | 3.30 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.03 Other | | 0.2474 | | | 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: 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 = 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 : 757775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757775 -3021.2248 -3021.2248 1407.0532 -650.2833 831.20332 4040.2394 -3021.2248 0 757800 -3021.2279 -3021.2279 -352.87919 -813.83144 7.3087566 -252.11487 -3021.2279 0 757900 -3021.2282 -3021.2282 -23.393023 -17.444228 -79.289348 26.554508 -3021.2282 0 758000 -3021.2282 -3021.2282 -7.4719944 -21.298315 -8.9328133 7.8151454 -3021.2282 0 758100 -3021.2282 -3021.2282 2.1042028 -0.60300568 2.9318174 3.9837967 -3021.2282 0 758188 -3021.2282 -3021.2282 -0.30907635 -0.54135107 -0.14607888 -0.2397991 -3021.2282 0 Loop time of 1.72484 on 1 procs for 413 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 = -3021.22480134 -3021.22821295 -3021.22821295 Force two-norm initial, final = 4.13274 0.000724323 Force max component initial, final = 3.8376 0.000514238 Final line search alpha, max atom move = 1 0.000514238 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 65.90 Neigh | 0.35206 | 0.35206 | 0.35206 | 0.0 | 20.41 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 5.80 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.03 Other | | 0.1353 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 758188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758188 -3021.2393 -3021.2393 -50.051636 23.641733 -26.690304 -147.10634 -3021.2393 0 758200 -3021.2393 -3021.2393 -1.1403469 5.0288385 1.0484894 -9.4983686 -3021.2393 0 758300 -3021.2393 -3021.2393 -0.51971549 1.1945727 2.790165 -5.5438841 -3021.2393 0 758400 -3021.2393 -3021.2393 1.5770236 0.7771896 0.83056185 3.1233192 -3021.2393 0 758500 -3021.2393 -3021.2393 -0.13773826 0.82959607 0.24111154 -1.4839224 -3021.2393 0 758600 -3021.2393 -3021.2393 0.0024490572 -0.006070489 0.0047064645 0.008711196 -3021.2393 0 758700 -3021.2393 -3021.2393 0.0082627856 0.014272061 0.011170235 -0.00065394015 -3021.2393 0 758800 -3021.2393 -3021.2393 -9.7974231e-07 -2.1490452e-06 5.6580723e-06 -6.4482541e-06 -3021.2393 0 758879 -3021.2393 -3021.2393 -5.4285613e-08 -9.9804081e-08 -1.6424593e-07 1.0119317e-07 -3021.2393 0 Loop time of 2.10172 on 1 procs for 691 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 = -3021.23932813 -3021.23933217 -3021.23933217 Force two-norm initial, final = 0.148688 2.49027e-10 Force max component initial, final = 0.139737 1.56018e-10 Final line search alpha, max atom move = 1 1.56018e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 82.62 Neigh | 0.069196 | 0.069196 | 0.069196 | 0.0 | 3.29 Comm | 0.051311 | 0.051311 | 0.051311 | 0.0 | 2.44 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.04 Other | | 0.2438 | | | 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: 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 = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758879 -3021.5048 -3021.5048 -1497.8348 698.98589 -884.61639 -4307.8738 -3021.5048 0 758900 -3021.5083 -3021.5083 -607.42062 -1126.1242 -1328.0914 631.9537 -3021.5083 0 759000 -3021.5087 -3021.5087 72.834239 188.58815 26.021393 3.8931748 -3021.5087 0 759100 -3021.5087 -3021.5087 -1.6008659 -5.7644152 0.029247828 0.93256953 -3021.5087 0 759200 -3021.5087 -3021.5087 -0.29284066 -0.49328202 -0.36685618 -0.018383781 -3021.5087 0 759222 -3021.5087 -3021.5087 -0.40827242 -1.1066221 -0.4585697 0.34037456 -3021.5087 0 Loop time of 1.24849 on 1 procs for 343 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 = -3021.50483516 -3021.50870468 -3021.50870468 Force two-norm initial, final = 4.39832 0.00119715 Force max component initial, final = 4.09207 0.0010511 Final line search alpha, max atom move = 1 0.0010511 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83954 | 0.83954 | 0.83954 | 0.0 | 67.24 Neigh | 0.23607 | 0.23607 | 0.23607 | 0.0 | 18.91 Comm | 0.061335 | 0.061335 | 0.061335 | 0.0 | 4.91 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.03 Other | | 0.111 | | | 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: 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 = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759222 -3022.0201 -3022.0201 -2631.0259 1544.1932 -1508.1556 -7929.1154 -3022.0201 0 759300 -3022.0341 -3022.0341 78.847105 500.57194 439.41675 -703.44737 -3022.0341 0 759400 -3022.0342 -3022.0342 -10.171641 -0.55407262 -11.092488 -18.868361 -3022.0342 0 759500 -3022.0342 -3022.0342 -5.9473796 -7.9104053 -16.379288 6.4475546 -3022.0342 0 759600 -3022.0342 -3022.0342 -1.1464061 -2.0333299 -0.46919432 -0.9366941 -3022.0342 0 759700 -3022.0342 -3022.0342 -0.17313932 -0.40879879 0.53792478 -0.64854397 -3022.0342 0 759760 -3022.0342 -3022.0342 -0.0038987857 -3.4926812e-05 -0.0045470972 -0.0071143331 -3022.0342 0 Loop time of 1.87208 on 1 procs for 538 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 = -3022.02008228 -3022.03422329 -3022.03422329 Force two-norm initial, final = 8.14092 1.89372e-05 Force max component initial, final = 7.53136 6.75755e-06 Final line search alpha, max atom move = 1 6.75755e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 71.89 Neigh | 0.33106 | 0.33106 | 0.33106 | 0.0 | 17.68 Comm | 0.071551 | 0.071551 | 0.071551 | 0.0 | 3.82 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.03 Other | | 0.1228 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 168 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759760 -3022.7767 -3022.7767 -4029.0195 2045.4753 -2474.7933 -11657.741 -3022.7767 0 759800 -3022.8055 -3022.8055 -233.5661 -2536.3179 2016.9494 -181.32987 -3022.8055 0 759900 -3022.8072 -3022.8072 18.490227 27.047781 27.063247 1.3596531 -3022.8072 0 760000 -3022.8072 -3022.8072 -16.788968 -23.516921 -8.3851985 -18.464786 -3022.8072 0 760100 -3022.8072 -3022.8072 27.575975 36.365675 -6.9921018 53.354352 -3022.8072 0 760200 -3022.8072 -3022.8072 0.6384416 -0.035887019 3.8641328 -1.912921 -3022.8072 0 760300 -3022.8072 -3022.8072 0.5782596 1.7722749 0.13752718 -0.17502331 -3022.8072 0 760400 -3022.8072 -3022.8072 -1.3115598 -3.1233648 0.65096119 -1.4622758 -3022.8072 0 760500 -3022.8072 -3022.8072 -0.09137339 -0.095360647 -0.075605382 -0.10315414 -3022.8072 0 760600 -3022.8072 -3022.8072 0.036961757 0.0088729062 0.032278047 0.069734319 -3022.8072 0 760650 -3022.8072 -3022.8072 0.050509551 0.077713842 0.011977379 0.061837433 -3022.8072 0 Loop time of 2.86342 on 1 procs for 890 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.77668287 -3022.8072422 -3022.8072422 Force two-norm initial, final = 11.9662 0.00010051 Force max component initial, final = 11.0715 7.37884e-05 Final line search alpha, max atom move = 1 7.37884e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.04 | 2.04 | 2.04 | 0.0 | 71.24 Neigh | 0.51424 | 0.51424 | 0.51424 | 0.0 | 17.96 Comm | 0.087568 | 0.087568 | 0.087568 | 0.0 | 3.06 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.04 Other | | 0.2204 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 760650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760650 -3023.7555 -3023.7555 -5196.4975 2692.7933 -3386.8914 -14895.394 -3023.7555 0 760700 -3023.8042 -3023.8042 -141.59448 -118.42141 -83.454699 -222.90733 -3023.8042 0 760800 -3023.8059 -3023.8059 -117.36777 -141.68302 -135.52236 -74.897919 -3023.8059 0 760900 -3023.806 -3023.806 -22.354383 -14.680739 -39.216774 -13.165635 -3023.806 0 761000 -3023.806 -3023.806 1.6613503 6.2000108 -3.7031777 2.4872177 -3023.806 0 761100 -3023.806 -3023.806 0.30581067 0.65928235 0.52697918 -0.26882951 -3023.806 0 761199 -3023.806 -3023.806 -0.071448442 0.045633499 -0.14723694 -0.11274189 -3023.806 0 Loop time of 1.52573 on 1 procs for 549 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 = -3023.75546145 -3023.80597618 -3023.80597618 Force two-norm initial, final = 15.3416 0.000269646 Force max component initial, final = 14.1436 0.000139776 Final line search alpha, max atom move = 1 0.000139776 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 73.00 Neigh | 0.23791 | 0.23791 | 0.23791 | 0.0 | 15.59 Comm | 0.05853 | 0.05853 | 0.05853 | 0.0 | 3.84 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.04 Other | | 0.1147 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 172 Dangerous builds = 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 : 761199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761199 -3024.9198 -3024.9198 -6015.8778 3208.2987 -4077.6561 -17178.276 -3024.9198 0 761200 -3024.9232 -3024.9232 2881.0084 5303.8082 2699.773 639.44401 -3024.9232 0 761300 -3024.9885 -3024.9885 -218.29516 -94.589195 345.92152 -906.2178 -3024.9885 0 761400 -3024.9894 -3024.9894 67.829223 7.9313935 48.988142 146.56813 -3024.9894 0 761500 -3024.9895 -3024.9895 -2.0890839 0.29976039 -6.3277107 -0.23930127 -3024.9895 0 761600 -3024.9895 -3024.9895 3.8017387 7.3203576 0.91044692 3.1744116 -3024.9895 0 761700 -3024.9895 -3024.9895 -1.4412429 -5.1678144 1.866153 -1.0220673 -3024.9895 0 761800 -3024.9895 -3024.9895 -0.32556211 0.37627894 -1.0167166 -0.33624871 -3024.9895 0 761900 -3024.9895 -3024.9895 0.59852715 -0.21934828 1.3295161 0.68541364 -3024.9895 0 762000 -3024.9895 -3024.9895 0.0035557633 0.0043863743 0.0046595231 0.0016213926 -3024.9895 0 762100 -3024.9895 -3024.9895 -0.00059327245 -0.00066935739 -0.00018960268 -0.00092085726 -3024.9895 0 762200 -3024.9895 -3024.9895 -7.2596794e-07 -1.0396739e-06 -2.7679317e-06 1.6297018e-06 -3024.9895 0 762268 -3024.9895 -3024.9895 5.6996555e-07 -9.1446641e-07 2.4616435e-06 1.6271958e-07 -3024.9895 0 Loop time of 2.46369 on 1 procs for 1069 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 = -3024.91978137 -3024.9894963 -3024.9894963 Force two-norm initial, final = 17.7619 2.50542e-09 Force max component initial, final = 16.3072 2.33626e-09 Final line search alpha, max atom move = 1 2.33626e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8013 | 1.8013 | 1.8013 | 0.0 | 73.12 Neigh | 0.30952 | 0.30952 | 0.30952 | 0.0 | 12.56 Comm | 0.095321 | 0.095321 | 0.095321 | 0.0 | 3.87 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.05 Other | | 0.256 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 762268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762268 -3026.1986 -3026.1986 -6403.8435 3938.105 -4715.8056 -18433.83 -3026.1986 0 762300 -3026.2753 -3026.2753 -819.03148 -682.66835 -2341.6111 567.18505 -3026.2753 0 762400 -3026.2801 -3026.2801 82.735549 -256.45932 422.25737 82.4086 -3026.2801 0 762500 -3026.2802 -3026.2802 -33.172015 -144.35951 17.213021 27.630441 -3026.2802 0 762600 -3026.2802 -3026.2802 -11.890738 -5.5158725 -7.3852128 -22.771129 -3026.2802 0 762700 -3026.2802 -3026.2802 -1.6373258 -1.7852986 0.033541096 -3.1602198 -3026.2802 0 762800 -3026.2802 -3026.2802 0.015405678 -0.95664589 0.60094127 0.40192165 -3026.2802 0 762900 -3026.2802 -3026.2802 0.070874993 0.012231362 0.10194059 0.098453028 -3026.2802 0 763000 -3026.2802 -3026.2802 -0.049610433 -0.10337917 -0.0022840278 -0.043168099 -3026.2802 0 763100 -3026.2802 -3026.2802 -0.00032920714 -0.00014553019 -0.00084083754 -1.2536902e-06 -3026.2802 0 763197 -3026.2802 -3026.2802 -3.4375213e-06 -2.5597622e-06 -6.0860663e-06 -1.6667354e-06 -3026.2802 0 Loop time of 2.63918 on 1 procs for 929 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 = -3026.19859026 -3026.2802256 -3026.2802256 Force two-norm initial, final = 19.2231 8.50115e-09 Force max component initial, final = 17.494 5.77444e-09 Final line search alpha, max atom move = 1 5.77444e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7962 | 1.7962 | 1.7962 | 0.0 | 68.06 Neigh | 0.52722 | 0.52722 | 0.52722 | 0.0 | 19.98 Comm | 0.12231 | 0.12231 | 0.12231 | 0.0 | 4.63 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.04 Other | | 0.1922 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763197 -3027.462 -3027.462 -6056.0867 4646.8203 -5253.5621 -17561.518 -3027.462 0 763200 -3027.473 -3027.473 2023.7381 -14392.582 8396.1381 12067.658 -3027.473 0 763300 -3027.5381 -3027.5381 -98.603253 -223.13882 52.939349 -125.61029 -3027.5381 0 763400 -3027.5388 -3027.5388 -36.616765 -23.889663 -81.751058 -4.2095725 -3027.5388 0 763500 -3027.5389 -3027.5389 -48.399928 -56.443769 -59.16438 -29.591634 -3027.5389 0 763600 -3027.5389 -3027.5389 0.26745669 -4.9382971 2.316146 3.4245212 -3027.5389 0 763700 -3027.5389 -3027.5389 0.14384149 -0.42701065 0.30310738 0.55542773 -3027.5389 0 763800 -3027.5389 -3027.5389 -0.13047738 -0.18120918 0.076640672 -0.28686363 -3027.5389 0 763900 -3027.5389 -3027.5389 0.020875081 -0.25486374 0.023973686 0.2935153 -3027.5389 0 764000 -3027.5389 -3027.5389 -0.0014861069 0.019900817 -0.0013997283 -0.02295941 -3027.5389 0 764100 -3027.5389 -3027.5389 -0.0084769919 -0.010487471 -0.033921608 0.018978103 -3027.5389 0 764200 -3027.5389 -3027.5389 -0.0026696836 -0.0034122769 -0.0057019788 0.0011052049 -3027.5389 0 764300 -3027.5389 -3027.5389 0.0037355542 -0.0042777503 0.011107316 0.004377097 -3027.5389 0 764400 -3027.5389 -3027.5389 1.1067176e-05 1.2223569e-05 2.1000477e-05 -2.251909e-08 -3027.5389 0 764492 -3027.5389 -3027.5389 -5.1690369e-07 -2.6360669e-07 -7.4807283e-08 -1.2122971e-06 -3027.5389 0 Loop time of 2.51485 on 1 procs for 1295 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 = -3027.46202403 -3027.53887442 -3027.53887442 Force two-norm initial, final = 18.7044 1.20038e-09 Force max component initial, final = 16.661 1.15021e-09 Final line search alpha, max atom move = 1 1.15021e-09 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9521 | 1.9521 | 1.9521 | 0.0 | 77.62 Neigh | 0.2378 | 0.2378 | 0.2378 | 0.0 | 9.46 Comm | 0.09345 | 0.09345 | 0.09345 | 0.0 | 3.72 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.02 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.06 Other | | 0.2296 | | | 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: 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 = 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 : 764492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764492 -3028.506 -3028.506 -4960.9873 5066.2743 -5611.3012 -14337.935 -3028.506 0 764500 -3028.5413 -3028.5413 41.019461 863.073 2393.9634 -3133.978 -3028.5413 0 764600 -3028.557 -3028.557 -42.853314 -59.110724 -42.422876 -27.026342 -3028.557 0 764700 -3028.5572 -3028.5572 22.825965 5.8167353 24.646102 38.015057 -3028.5572 0 764800 -3028.5572 -3028.5572 1.8377396 -54.893454 20.117405 40.289268 -3028.5572 0 764900 -3028.5572 -3028.5572 -0.63361806 -0.18890993 -0.65292068 -1.0590236 -3028.5572 0 765000 -3028.5572 -3028.5572 0.079969713 0.13013506 0.049938473 0.059835609 -3028.5572 0 765100 -3028.5572 -3028.5572 0.11446678 0.100596 0.026002784 0.21680155 -3028.5572 0 765112 -3028.5572 -3028.5572 0.03968122 0.026086569 0.046590488 0.046366602 -3028.5572 0 Loop time of 2.00945 on 1 procs for 620 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 = -3028.50596504 -3028.55722909 -3028.55722909 Force two-norm initial, final = 15.9718 8.16374e-05 Force max component initial, final = 13.5989 4.41854e-05 Final line search alpha, max atom move = 1 4.41854e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3089 | 1.3089 | 1.3089 | 0.0 | 65.14 Neigh | 0.46362 | 0.46362 | 0.46362 | 0.0 | 23.07 Comm | 0.076289 | 0.076289 | 0.076289 | 0.0 | 3.80 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.04 Other | | 0.1598 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 765112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765112 -3029.056 -3029.056 -2506.8149 5476.7452 -5480.2332 -7516.9568 -3029.056 0 765200 -3029.0703 -3029.0703 32.146507 127.21799 11.190808 -41.969282 -3029.0703 0 765300 -3029.0705 -3029.0705 15.544258 12.31165 10.092822 24.228301 -3029.0705 0 765400 -3029.0705 -3029.0705 9.1421651 1.3668932 17.418401 8.6412015 -3029.0705 0 765500 -3029.0705 -3029.0705 0.37016058 0.69357246 -0.41237919 0.82928847 -3029.0705 0 765600 -3029.0705 -3029.0705 -0.04531516 -0.064418291 -0.06872952 -0.0027976689 -3029.0705 0 765700 -3029.0705 -3029.0705 -0.0036517613 -0.0044461301 0.001346717 -0.0078558708 -3029.0705 0 765800 -3029.0705 -3029.0705 -0.00064945525 7.5442135e-05 -0.0020835958 5.9787952e-05 -3029.0705 0 765900 -3029.0705 -3029.0705 1.0850421e-08 2.0097222e-07 1.7047196e-07 -3.3889292e-07 -3029.0705 0 766000 -3029.0705 -3029.0705 -1.5637344e-08 -2.687279e-07 1.3227782e-07 8.9538047e-08 -3029.0705 0 Loop time of 2.42373 on 1 procs for 888 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 = -3029.05601265 -3029.07049267 -3029.07049267 Force two-norm initial, final = 10.4851 3.23248e-10 Force max component initial, final = 7.12792 2.54741e-10 Final line search alpha, max atom move = 1 2.54741e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7268 | 1.7268 | 1.7268 | 0.0 | 71.25 Neigh | 0.42343 | 0.42343 | 0.42343 | 0.0 | 17.47 Comm | 0.079976 | 0.079976 | 0.079976 | 0.0 | 3.30 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.04 Other | | 0.1923 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 220 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 : 766000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766000 -3028.8456 -3028.8456 1243.4861 5498.0643 -4803.408 3035.8022 -3028.8456 0 766100 -3028.8484 -3028.8484 5.7134818 23.897909 -24.656581 17.899118 -3028.8484 0 766200 -3028.8484 -3028.8484 -0.94058093 9.0578078 11.378307 -23.257858 -3028.8484 0 766300 -3028.8484 -3028.8484 -0.98328836 -0.75717975 -2.0296819 -0.16300348 -3028.8484 0 766333 -3028.8484 -3028.8484 -0.46827885 -1.2730859 0.58472694 -0.71647757 -3028.8484 0 Loop time of 1.08471 on 1 procs for 333 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 = -3028.84558807 -3028.84837214 -3028.84837214 Force two-norm initial, final = 7.5528 0.00165895 Force max component initial, final = 5.21295 0.00120695 Final line search alpha, max atom move = 1 0.00120695 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62429 | 0.62429 | 0.62429 | 0.0 | 57.55 Neigh | 0.31085 | 0.31085 | 0.31085 | 0.0 | 28.66 Comm | 0.079127 | 0.079127 | 0.079127 | 0.0 | 7.29 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.06997 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 124 Dangerous builds = 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 : 766333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766333 -3027.7682 -3027.7682 5641.5081 4967.3741 -3644.7461 15601.896 -3027.7682 0 766400 -3027.8194 -3027.8194 -92.149348 -46.527862 -167.85977 -62.060407 -3027.8194 0 766500 -3027.8211 -3027.8211 -20.365931 -22.144966 -21.179988 -17.772839 -3027.8211 0 766600 -3027.8211 -3027.8211 34.50334 32.620747 0.40086791 70.488404 -3027.8211 0 766700 -3027.8211 -3027.8211 -6.0140797 12.692545 -41.834829 11.100045 -3027.8211 0 766800 -3027.8211 -3027.8211 1.5551068 2.9091681 0.58643229 1.1697202 -3027.8211 0 766900 -3027.8211 -3027.8211 -9.658005e-05 0.047628074 -0.058087008 0.010169194 -3027.8211 0 767000 -3027.8211 -3027.8211 -0.0057123858 -0.002546469 -0.0063829957 -0.0082076929 -3027.8211 0 767100 -3027.8211 -3027.8211 -5.2504287e-08 -4.5767062e-06 3.3455515e-06 1.0736418e-06 -3027.8211 0 767154 -3027.8211 -3027.8211 -3.3376425e-07 -1.5971877e-07 -2.1178976e-07 -6.2978422e-07 -3027.8211 0 Loop time of 2.58211 on 1 procs for 821 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 = -3027.76816288 -3027.82114537 -3027.82114537 Force two-norm initial, final = 16.5906 7.38635e-10 Force max component initial, final = 14.7936 5.97122e-10 Final line search alpha, max atom move = 1 5.97122e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.737 | 1.737 | 1.737 | 0.0 | 67.27 Neigh | 0.47236 | 0.47236 | 0.47236 | 0.0 | 18.29 Comm | 0.091736 | 0.091736 | 0.091736 | 0.0 | 3.55 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.03 Other | | 0.28 | | | 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: 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 = 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 : 767154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767154 -3025.981 -3025.981 9676.0581 4004.2205 -2260.6743 27284.628 -3025.981 0 767200 -3026.1227 -3026.1227 153.96568 2122.4432 -2554.1484 893.60222 -3026.1227 0 767300 -3026.1316 -3026.1316 -69.399805 -85.167865 -88.545309 -34.486241 -3026.1316 0 767400 -3026.1323 -3026.1323 -18.006454 13.253773 -78.815747 11.542613 -3026.1323 0 767500 -3026.1323 -3026.1323 -0.79811167 25.54374 -19.742971 -8.1951037 -3026.1323 0 767600 -3026.1323 -3026.1323 -0.81693868 -1.1324671 -1.3110448 -0.0073041246 -3026.1323 0 767700 -3026.1323 -3026.1323 1.2701194 -0.20764188 2.445509 1.572491 -3026.1323 0 767800 -3026.1323 -3026.1323 0.057194597 -0.089192425 0.034945658 0.22583056 -3026.1323 0 767900 -3026.1323 -3026.1323 -0.098969654 -0.032177538 -0.19513942 -0.069592001 -3026.1323 0 768000 -3026.1323 -3026.1323 0.0001601413 -0.00016170484 0.0011447957 -0.00050266692 -3026.1323 0 768100 -3026.1323 -3026.1323 -5.7256587e-05 1.8458531e-05 -9.3285526e-05 -9.6942766e-05 -3026.1323 0 768103 -3026.1323 -3026.1323 1.2555964e-06 -1.6591865e-06 6.0346979e-05 -5.4921003e-05 -3026.1323 0 Loop time of 2.83994 on 1 procs for 949 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 = -3025.98100846 -3026.13233229 -3026.13233229 Force two-norm initial, final = 27.4838 7.9622e-08 Force max component initial, final = 25.8769 5.72578e-08 Final line search alpha, max atom move = 1 5.72578e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0811 | 2.0811 | 2.0811 | 0.0 | 73.28 Neigh | 0.38212 | 0.38212 | 0.38212 | 0.0 | 13.46 Comm | 0.11121 | 0.11121 | 0.11121 | 0.0 | 3.92 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.04 Other | | 0.2641 | | | 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: 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 = 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 : 768103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768103 -3023.8117 -3023.8117 12180.389 2381.3624 -1201.179 35360.982 -3023.8117 0 768200 -3024.0505 -3024.0505 -384.00051 -54.272098 -178.22578 -919.50366 -3024.0505 0 768300 -3024.0521 -3024.0521 -200.82239 -31.117317 -235.03544 -336.31441 -3024.0521 0 768400 -3024.0521 -3024.0521 -17.116646 -17.980575 -22.280506 -11.088857 -3024.0521 0 768500 -3024.0521 -3024.0521 10.119626 12.831664 7.6748731 9.8523404 -3024.0521 0 768600 -3024.0521 -3024.0521 -11.363071 -10.4061 -14.112114 -9.5709981 -3024.0521 0 768700 -3024.0521 -3024.0521 -0.47291762 -1.8792692 -2.1132309 2.5737472 -3024.0521 0 768800 -3024.0521 -3024.0521 -0.014790815 0.0062149759 -0.20818965 0.15760223 -3024.0521 0 768900 -3024.0521 -3024.0521 0.0018505249 0.0096229422 -0.0033886831 -0.00068268438 -3024.0521 0 769000 -3024.0521 -3024.0521 0.00068145036 -2.7615837e-05 0.0015338957 0.0005380712 -3024.0521 0 769100 -3024.0521 -3024.0521 6.0007719e-08 -2.717605e-07 -8.5387714e-08 5.3717137e-07 -3024.0521 0 769164 -3024.0521 -3024.0521 -5.1343391e-08 -9.7278732e-08 -6.9596918e-09 -4.9791751e-08 -3024.0521 0 Loop time of 3.78391 on 1 procs for 1061 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 = -3023.8117054 -3024.05214868 -3024.05214868 Force two-norm initial, final = 35.2272 1.4549e-10 Force max component initial, final = 33.5494 9.235e-11 Final line search alpha, max atom move = 1 9.235e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6025 | 2.6025 | 2.6025 | 0.0 | 68.78 Neigh | 0.58172 | 0.58172 | 0.58172 | 0.0 | 15.37 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 3.76 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.03 Other | | 0.4559 | | | 12.05 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: 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 = 306 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 : 769164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769164 -3021.563 -3021.563 13101.394 833.02587 -289.68837 38760.845 -3021.563 0 769200 -3021.8289 -3021.8289 357.65128 815.6071 2330.8081 -2073.4613 -3021.8289 0 769300 -3021.844 -3021.844 -30.025353 -169.23465 19.009199 60.14939 -3021.844 0 769400 -3021.8442 -3021.8442 -144.42725 -134.15011 -18.685526 -280.44613 -3021.8442 0 769500 -3021.8442 -3021.8442 -4.8991099 2.262519 -5.8091953 -11.150653 -3021.8442 0 769600 -3021.8442 -3021.8442 0.51146275 0.9427193 0.84951445 -0.25784549 -3021.8442 0 769700 -3021.8442 -3021.8442 0.032042997 0.10140489 -0.12597227 0.12069637 -3021.8442 0 769800 -3021.8442 -3021.8442 -0.025324356 -0.029655523 -0.031485769 -0.014831776 -3021.8442 0 769900 -3021.8442 -3021.8442 0.0047129403 0.005588181 0.0059972296 0.0025534104 -3021.8442 0 770000 -3021.8442 -3021.8442 -0.002750256 -0.0021079876 -0.0021801795 -0.0039626008 -3021.8442 0 770100 -3021.8442 -3021.8442 0.00014668131 -4.250511e-05 -0.00035400766 0.0008365567 -3021.8442 0 770133 -3021.8442 -3021.8442 -0.00031586368 -0.00012677953 -0.00026269383 -0.00055811768 -3021.8442 0 Loop time of 2.80831 on 1 procs for 969 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 = -3021.56297853 -3021.84420607 -3021.84420607 Force two-norm initial, final = 38.5131 6.77119e-07 Force max component initial, final = 36.7932 5.29745e-07 Final line search alpha, max atom move = 1 5.29745e-07 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9182 | 1.9182 | 1.9182 | 0.0 | 68.31 Neigh | 0.52386 | 0.52386 | 0.52386 | 0.0 | 18.65 Comm | 0.13293 | 0.13293 | 0.13293 | 0.0 | 4.73 Output | 0.015915 | 0.015915 | 0.015915 | 0.0 | 0.57 Modify | 0.01794 | 0.01794 | 0.01794 | 0.0 | 0.64 Other | | 0.1994 | | | 7.10 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: 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 = 263 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 : 770133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770133 -3019.4254 -3019.4254 12883.597 -336.85312 218.03151 38769.612 -3019.4254 0 770200 -3019.6952 -3019.6952 -200.22569 -128.96094 -184.40552 -287.31061 -3019.6952 0 770300 -3019.7007 -3019.7007 -83.770073 -124.48415 -30.146529 -96.679543 -3019.7007 0 770400 -3019.7009 -3019.7009 -10.153311 25.614522 -28.234808 -27.839647 -3019.7009 0 770500 -3019.701 -3019.701 3.0506196 2.9735336 4.380765 1.7975601 -3019.701 0 770600 -3019.701 -3019.701 -1.9069983 -2.691839 -4.6542409 1.6250849 -3019.701 0 770700 -3019.701 -3019.701 0.85338997 0.99491175 0.14931377 1.4159444 -3019.701 0 770800 -3019.701 -3019.701 -2.7635304 -5.8975538 0.75623314 -3.1492707 -3019.701 0 770900 -3019.701 -3019.701 0.098185268 0.060036195 0.14991604 0.084603572 -3019.701 0 771000 -3019.701 -3019.701 0.00039373519 0.0014852085 -0.00023277245 -7.1230456e-05 -3019.701 0 771100 -3019.701 -3019.701 2.0868393e-06 4.6800569e-07 1.9452837e-06 3.8472286e-06 -3019.701 0 771177 -3019.701 -3019.701 -1.0997679e-06 3.8157685e-07 -2.306187e-06 -1.3746937e-06 -3019.701 0 Loop time of 3.01697 on 1 procs for 1044 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 = -3019.42542458 -3019.70095477 -3019.70095477 Force two-norm initial, final = 38.4873 2.58539e-09 Force max component initial, final = 36.8217 2.19141e-09 Final line search alpha, max atom move = 1 2.19141e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0465 | 2.0465 | 2.0465 | 0.0 | 67.83 Neigh | 0.47318 | 0.47318 | 0.47318 | 0.0 | 15.68 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 4.38 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.04 Other | | 0.3637 | | | 12.05 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: 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 = 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 : 771177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771177 -3017.4896 -3017.4896 11947.428 -1112.7835 473.76493 36481.302 -3017.4896 0 771200 -3017.7079 -3017.7079 -538.47427 -403.49038 -358.86206 -853.07038 -3017.7079 0 771300 -3017.7308 -3017.7308 -54.670485 -103.13284 -51.157845 -9.7207745 -3017.7308 0 771400 -3017.7314 -3017.7314 -11.711947 -48.735085 5.1686291 8.4306154 -3017.7314 0 771500 -3017.7314 -3017.7314 -14.31428 30.737554 -125.15323 51.472832 -3017.7314 0 771600 -3017.7314 -3017.7314 1.0737086 -0.22812197 -0.33800632 3.7872541 -3017.7314 0 771700 -3017.7314 -3017.7314 -0.052850487 -0.33889677 -0.31979264 0.50013794 -3017.7314 0 771800 -3017.7314 -3017.7314 0.22734832 -0.24250998 0.65684471 0.26771022 -3017.7314 0 771900 -3017.7314 -3017.7314 -0.10165944 0.16540332 -0.55040567 0.080024032 -3017.7314 0 771981 -3017.7314 -3017.7314 -0.0012304528 0.00030040142 3.1407514e-05 -0.0040231675 -3017.7314 0 Loop time of 2.03775 on 1 procs for 804 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 = -3017.48959416 -3017.73142098 -3017.73142098 Force two-norm initial, final = 36.2025 1.77039e-05 Force max component initial, final = 34.6677 3.82303e-06 Final line search alpha, max atom move = 1 3.82303e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 66.49 Neigh | 0.42484 | 0.42484 | 0.42484 | 0.0 | 20.85 Comm | 0.066196 | 0.066196 | 0.066196 | 0.0 | 3.25 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.05 Other | | 0.1906 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 265 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771981 -3017.2609 -3017.2609 2583.0188 614.20867 -851.18082 7986.0287 -3017.2609 0 772000 -3017.272 -3017.272 167.07555 19.076022 417.40821 64.742407 -3017.272 0 772100 -3017.2736 -3017.2736 26.058088 -72.793039 149.9141 1.0532018 -3017.2736 0 772200 -3017.2736 -3017.2736 4.6709713 -11.594134 33.842434 -8.2353859 -3017.2736 0 772300 -3017.2736 -3017.2736 4.0983059 -0.13650485 10.691241 1.7401812 -3017.2736 0 772400 -3017.2736 -3017.2736 1.0030746 3.3574759 -1.4418097 1.0935575 -3017.2736 0 772423 -3017.2736 -3017.2736 -0.36150715 -0.7034015 0.56732644 -0.9484464 -3017.2736 0 Loop time of 1.40479 on 1 procs for 442 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 = -3017.26087509 -3017.27364596 -3017.27364596 Force two-norm initial, final = 7.9796 0.00129847 Force max component initial, final = 7.59314 0.000901779 Final line search alpha, max atom move = 1 0.000901779 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91462 | 0.91462 | 0.91462 | 0.0 | 65.11 Neigh | 0.29599 | 0.29599 | 0.29599 | 0.0 | 21.07 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 3.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.04 Other | | 0.1397 | | | 9.95 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 147 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 : 772423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772423 -3015.3373 -3015.3373 10819.646 -1243.6919 399.28409 33303.347 -3015.3373 0 772500 -3015.5328 -3015.5328 -753.34601 1085.4925 -957.12841 -2388.4021 -3015.5328 0 772600 -3015.5348 -3015.5348 348.33375 -356.01168 1134.9597 266.0532 -3015.5348 0 772700 -3015.535 -3015.535 3.7803088 -10.352667 10.026031 11.667563 -3015.535 0 772800 -3015.535 -3015.535 0.048784391 4.9868351 -3.9386154 -0.90186657 -3015.535 0 772900 -3015.535 -3015.535 0.46243879 3.3749586 6.6917724 -8.6794146 -3015.535 0 773000 -3015.535 -3015.535 0.043978694 -0.27108072 0.28449331 0.11852349 -3015.535 0 773100 -3015.535 -3015.535 0.0033828253 0.031092998 -0.055121282 0.03417676 -3015.535 0 773200 -3015.535 -3015.535 0.0077927303 0.009751396 0.0068537247 0.0067730702 -3015.535 0 773300 -3015.535 -3015.535 0.00034673949 0.00019462678 0.00043312124 0.00041247045 -3015.535 0 773353 -3015.535 -3015.535 -9.835647e-05 -0.0002054904 7.6512474e-05 -0.00016609149 -3015.535 0 Loop time of 2.58292 on 1 procs for 930 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 = -3015.33730566 -3015.53501756 -3015.53501756 Force two-norm initial, final = 33.0125 3.19052e-07 Force max component initial, final = 31.6691 1.9552e-07 Final line search alpha, max atom move = 1 1.9552e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 64.06 Neigh | 0.58955 | 0.58955 | 0.58955 | 0.0 | 22.82 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 4.05 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.04 Other | | 0.2328 | | | 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: 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 = 283 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 : 773353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773353 -3013.9063 -3013.9063 9016.0755 -1799.4904 394.94956 28452.767 -3013.9063 0 773400 -3014.0455 -3014.0455 251.75059 771.0165 -258.87535 243.11062 -3014.0455 0 773500 -3014.0526 -3014.0526 -107.19721 -140.74146 -218.95788 38.107721 -3014.0526 0 773600 -3014.0533 -3014.0533 24.935788 -1.7346012 15.821317 60.720649 -3014.0533 0 773700 -3014.0533 -3014.0533 0.035895949 -0.45874658 -0.3051259 0.87156032 -3014.0533 0 773800 -3014.0533 -3014.0533 -0.1409159 -0.49749559 0.069907921 0.0048399536 -3014.0533 0 773900 -3014.0533 -3014.0533 0.069143414 -0.097180799 0.2425564 0.062054642 -3014.0533 0 774000 -3014.0533 -3014.0533 0.09929215 0.1426771 -0.041880912 0.19708027 -3014.0533 0 774100 -3014.0533 -3014.0533 0.00028511675 -0.0013978959 -0.00046779016 0.0027210363 -3014.0533 0 774164 -3014.0533 -3014.0533 1.8509643e-06 1.7337077e-06 1.8173188e-06 2.0018665e-06 -3014.0533 0 Loop time of 1.92691 on 1 procs for 811 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 = -3013.9063039 -3014.05333076 -3014.05333076 Force two-norm initial, final = 28.2426 5.76209e-09 Force max component initial, final = 27.0703 1.90459e-09 Final line search alpha, max atom move = 1 1.90459e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 71.95 Neigh | 0.31184 | 0.31184 | 0.31184 | 0.0 | 16.18 Comm | 0.065485 | 0.065485 | 0.065485 | 0.0 | 3.40 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.1621 | | | 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: 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 = 246 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774164 -3012.722 -3012.722 7449.8681 -1759.9334 342.88456 23766.653 -3012.722 0 774200 -3012.8192 -3012.8192 2973.163 1670.5874 6011.6592 1237.2424 -3012.8192 0 774300 -3012.8256 -3012.8256 -20.179887 -6.8620101 -33.55785 -20.119802 -3012.8256 0 774400 -3012.8257 -3012.8257 -83.313996 -81.913013 -57.734054 -110.29492 -3012.8257 0 774500 -3012.8257 -3012.8257 0.80618179 3.584602 2.2192482 -3.3853048 -3012.8257 0 774600 -3012.8257 -3012.8257 0.019478149 0.10634187 1.0630602 -1.1109677 -3012.8257 0 774618 -3012.8257 -3012.8257 -0.66074111 -0.02751662 -2.2474957 0.29278898 -3012.8257 0 Loop time of 1.60426 on 1 procs for 454 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 = -3012.72198462 -3012.82574344 -3012.82574344 Force two-norm initial, final = 23.5979 0.00237949 Force max component initial, final = 22.622 0.00213998 Final line search alpha, max atom move = 1 0.00213998 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 65.33 Neigh | 0.3276 | 0.3276 | 0.3276 | 0.0 | 20.42 Comm | 0.08429 | 0.08429 | 0.08429 | 0.0 | 5.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.03 Other | | 0.1436 | | | 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 192 Dangerous builds = 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 : 774618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774618 -3011.774 -3011.774 5908.8556 -1583.6674 248.65412 19061.58 -3011.774 0 774700 -3011.8408 -3011.8408 -395.86132 245.64608 -608.83867 -824.39136 -3011.8408 0 774800 -3011.8417 -3011.8417 -19.337092 -34.990062 9.8315637 -32.852778 -3011.8417 0 774900 -3011.8418 -3011.8418 -15.653746 29.271381 -50.00544 -26.227179 -3011.8418 0 775000 -3011.8418 -3011.8418 1.7241607 2.1651022 1.2837023 1.7236777 -3011.8418 0 775100 -3011.8418 -3011.8418 0.033331697 -0.13107404 0.1638943 0.067174831 -3011.8418 0 775200 -3011.8418 -3011.8418 0.036185489 -0.025862961 0.08828632 0.046133107 -3011.8418 0 775300 -3011.8418 -3011.8418 0.00029337466 -0.015297265 -0.0049793148 0.021156704 -3011.8418 0 775348 -3011.8418 -3011.8418 2.5043317e-05 2.8123661e-05 2.5338301e-05 2.1667988e-05 -3011.8418 0 Loop time of 1.68698 on 1 procs for 730 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 = -3011.77396901 -3011.8417765 -3011.8417765 Force two-norm initial, final = 18.9351 9.51914e-08 Force max component initial, final = 18.1505 2.67886e-08 Final line search alpha, max atom move = 1 2.67886e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 67.39 Neigh | 0.30505 | 0.30505 | 0.30505 | 0.0 | 18.08 Comm | 0.069075 | 0.069075 | 0.069075 | 0.0 | 4.09 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.05 Other | | 0.175 | | | 10.37 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: 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 = 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 : 775348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775348 -3011.0524 -3011.0524 4356.6866 -1503.21 164.93442 14408.335 -3011.0524 0 775400 -3011.0902 -3011.0902 -4195.0827 -3975.0835 -5369.2099 -3240.9547 -3011.0902 0 775500 -3011.092 -3011.092 3.4700002 3.7488508 -1.4058139 8.0669637 -3011.092 0 775600 -3011.092 -3011.092 11.619853 11.799701 0.29924129 22.760616 -3011.092 0 775700 -3011.092 -3011.092 -2.5314266 -3.9749619 -1.189386 -2.4299318 -3011.092 0 775800 -3011.092 -3011.092 -4.3921897 -10.795902 -0.88362213 -1.4970454 -3011.092 0 775900 -3011.092 -3011.092 0.0087414655 -0.1433721 0.43940997 -0.26981348 -3011.092 0 776000 -3011.092 -3011.092 1.4864636 0.86674034 1.5944863 1.9981642 -3011.092 0 776100 -3011.092 -3011.092 0.087254023 0.10364615 0.093274148 0.064841766 -3011.092 0 776200 -3011.092 -3011.092 0.011379323 0.021081797 0.0055753249 0.0074808456 -3011.092 0 776300 -3011.092 -3011.092 -4.9392187e-05 1.7567626e-05 0.00017088973 -0.00033663392 -3011.092 0 776342 -3011.092 -3011.092 5.3888116e-07 -1.1877756e-06 -5.1546292e-06 7.9590483e-06 -3011.092 0 Loop time of 2.96241 on 1 procs for 994 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 = -3011.05244675 -3011.09199793 -3011.09199793 Force two-norm initial, final = 14.3431 5.01637e-08 Force max component initial, final = 13.7239 1.21745e-08 Final line search alpha, max atom move = 1 1.21745e-08 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2462 | 2.2462 | 2.2462 | 0.0 | 75.82 Neigh | 0.29081 | 0.29081 | 0.29081 | 0.0 | 9.82 Comm | 0.15313 | 0.15313 | 0.15313 | 0.0 | 5.17 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.04 Other | | 0.2709 | | | 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: 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 = 210 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776342 -3010.5466 -3010.5466 3158.9825 -922.98864 192.70191 10207.234 -3010.5466 0 776400 -3010.5659 -3010.5659 -59.414934 -379.19199 273.64596 -72.698778 -3010.5659 0 776500 -3010.5665 -3010.5665 8.7515557 65.79011 -61.471221 21.935778 -3010.5665 0 776600 -3010.5665 -3010.5665 -1.1357059 -0.98725577 -1.8364317 -0.58343011 -3010.5665 0 776700 -3010.5665 -3010.5665 -13.096908 0.24279332 -38.539897 -0.99361982 -3010.5665 0 776800 -3010.5665 -3010.5665 -0.77568229 -0.80047915 -0.5298341 -0.99673363 -3010.5665 0 776900 -3010.5665 -3010.5665 0.0053321532 -0.0048115564 0.0034116193 0.017396397 -3010.5665 0 777000 -3010.5665 -3010.5665 2.75079e-05 6.438014e-05 0.00017688768 -0.00015874412 -3010.5665 0 777100 -3010.5665 -3010.5665 -3.9744053e-08 -4.2496033e-07 -7.4990901e-07 1.0556372e-06 -3010.5665 0 777200 -3010.5665 -3010.5665 1.1483843e-08 5.7515227e-09 6.2819039e-08 -3.4119032e-08 -3010.5665 0 777210 -3010.5665 -3010.5665 -7.7933266e-08 -1.7768073e-07 -2.4606795e-08 -3.1512278e-08 -3010.5665 0 Loop time of 2.12935 on 1 procs for 868 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 = -3010.54664616 -3010.56650154 -3010.56650154 Force two-norm initial, final = 10.1396 1.76783e-10 Force max component initial, final = 9.7247 1.69313e-10 Final line search alpha, max atom move = 1 1.69313e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 73.46 Neigh | 0.25747 | 0.25747 | 0.25747 | 0.0 | 12.09 Comm | 0.074311 | 0.074311 | 0.074311 | 0.0 | 3.49 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.232 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777210 -3010.2497 -3010.2497 1894.325 -467.07757 172.7071 5977.3455 -3010.2497 0 777300 -3010.2565 -3010.2565 186.60994 291.45547 -244.68483 513.05917 -3010.2565 0 777400 -3010.2566 -3010.2566 2.0880761 12.404925 -0.48314239 -5.6575547 -3010.2566 0 777500 -3010.2566 -3010.2566 -12.855109 -0.65466959 -13.345494 -24.565163 -3010.2566 0 777600 -3010.2566 -3010.2566 -0.091099907 1.3201327 -0.73675841 -0.85667404 -3010.2566 0 777700 -3010.2566 -3010.2566 0.10734773 -0.2949202 -0.10584856 0.72281194 -3010.2566 0 777800 -3010.2566 -3010.2566 0.050055075 0.12981737 0.13483079 -0.11448294 -3010.2566 0 777860 -3010.2566 -3010.2566 0.0091639352 0.012683535 -0.00059811393 0.015406384 -3010.2566 0 Loop time of 2.21746 on 1 procs for 650 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.24966617 -3010.25658433 -3010.25658433 Force two-norm initial, final = 5.93254 1.96439e-05 Force max component initial, final = 5.69576 1.46807e-05 Final line search alpha, max atom move = 1 1.46807e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5669 | 1.5669 | 1.5669 | 0.0 | 70.66 Neigh | 0.36459 | 0.36459 | 0.36459 | 0.0 | 16.44 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 5.05 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.04 Other | | 0.173 | | | 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: 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 = 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 : 777860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777860 -3010.1589 -3010.1589 547.30727 -173.85867 2.6453119 1813.1352 -3010.1589 0 777900 -3010.1595 -3010.1595 20.868817 19.948987 16.771224 25.886238 -3010.1595 0 778000 -3010.1596 -3010.1596 38.688829 34.812245 46.250261 35.003983 -3010.1596 0 778100 -3010.1596 -3010.1596 -1.0503979 -2.7705214 -1.552065 1.1713927 -3010.1596 0 778200 -3010.1596 -3010.1596 0.037149363 -0.032266027 -0.13007711 0.27379123 -3010.1596 0 778300 -3010.1596 -3010.1596 -0.0092731001 -0.013054622 -0.016683305 0.001918627 -3010.1596 0 778400 -3010.1596 -3010.1596 -0.00041428925 0.00037829776 -0.00047925651 -0.001141909 -3010.1596 0 778500 -3010.1596 -3010.1596 0.00050064028 -4.0758275e-05 0.00037307085 0.0011696083 -3010.1596 0 778600 -3010.1596 -3010.1596 6.3996251e-07 2.4957793e-07 3.3648366e-07 1.333826e-06 -3010.1596 0 778700 -3010.1596 -3010.1596 8.5914446e-08 5.9368248e-07 -1.3318303e-07 -2.0275611e-07 -3010.1596 0 778744 -3010.1596 -3010.1596 -6.4414255e-08 -6.3748817e-08 -6.753504e-08 -6.1958909e-08 -3010.1596 0 Loop time of 2.12124 on 1 procs for 884 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 = -3010.15890708 -3010.15957862 -3010.15957862 Force two-norm initial, final = 1.80405 1.12703e-10 Force max component initial, final = 1.7279 6.43623e-11 Final line search alpha, max atom move = 1 6.43623e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6948 | 1.6948 | 1.6948 | 0.0 | 79.90 Neigh | 0.1049 | 0.1049 | 0.1049 | 0.0 | 4.95 Comm | 0.068619 | 0.068619 | 0.068619 | 0.0 | 3.23 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.04 Other | | 0.2517 | | | 11.87 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 778744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778744 -3010.2733 -3010.2733 -530.30808 393.16404 26.750722 -2010.839 -3010.2733 0 778800 -3010.2742 -3010.2742 -107.98161 -37.04465 -171.54942 -115.35075 -3010.2742 0 778900 -3010.2742 -3010.2742 -2.0756256 -16.213672 0.20555735 9.7812382 -3010.2742 0 779000 -3010.2742 -3010.2742 0.87267077 0.78972261 1.6868465 0.14144316 -3010.2742 0 779100 -3010.2742 -3010.2742 -0.0018663545 0.280982 -0.29527725 0.0086961853 -3010.2742 0 779131 -3010.2742 -3010.2742 -0.14887245 -0.027013594 -0.19671857 -0.22288519 -3010.2742 0 Loop time of 0.709236 on 1 procs for 387 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 = -3010.27331027 -3010.27417242 -3010.27417242 Force two-norm initial, final = 2.03033 0.00047308 Force max component initial, final = 1.91638 0.000212415 Final line search alpha, max atom move = 1 0.000212415 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50389 | 0.50389 | 0.50389 | 0.0 | 71.05 Neigh | 0.11015 | 0.11015 | 0.11015 | 0.0 | 15.53 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 3.65 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.05 Other | | 0.06882 | | | 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: 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 = 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 : 779131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779131 -3010.5924 -3010.5924 -1885.6069 529.02853 -168.24109 -6017.6082 -3010.5924 0 779200 -3010.5997 -3010.5997 15.402131 73.325197 -80.244375 53.125571 -3010.5997 0 779300 -3010.5998 -3010.5998 5.2707506 26.440793 -24.344425 13.715884 -3010.5998 0 779400 -3010.5998 -3010.5998 -6.6530402 -1.0735852 -13.757821 -5.1277139 -3010.5998 0 779500 -3010.5998 -3010.5998 -0.012492473 0.46494362 -0.57447313 0.072052087 -3010.5998 0 779600 -3010.5998 -3010.5998 -0.25176563 -0.25944601 -0.29546295 -0.20038793 -3010.5998 0 779700 -3010.5998 -3010.5998 0.0033759208 0.045842282 -0.039686707 0.0039721876 -3010.5998 0 779800 -3010.5998 -3010.5998 0.065443964 0.076149497 0.079272395 0.040910001 -3010.5998 0 779900 -3010.5998 -3010.5998 -0.0016419292 0.00391022 -0.0062510016 -0.002585006 -3010.5998 0 780000 -3010.5998 -3010.5998 -2.9542683e-05 0.00040571197 2.693366e-05 -0.00052127368 -3010.5998 0 780100 -3010.5998 -3010.5998 -3.2950076e-07 -2.8479704e-06 2.3897159e-06 -5.3024778e-07 -3010.5998 0 780146 -3010.5998 -3010.5998 -1.2578222e-07 -1.1861862e-07 -1.3634937e-07 -1.2237866e-07 -3010.5998 0 Loop time of 2.55884 on 1 procs for 1015 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 = -3010.59240648 -3010.59981865 -3010.59981865 Force two-norm initial, final = 5.9763 2.70132e-10 Force max component initial, final = 5.73473 1.29927e-10 Final line search alpha, max atom move = 1 1.29927e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 73.75 Neigh | 0.28669 | 0.28669 | 0.28669 | 0.0 | 11.20 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 4.18 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.04 Other | | 0.2768 | | | 10.82 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: 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 = 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 : 780146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780146 -3011.1214 -3011.1214 -2994.9818 926.66035 -130.18909 -9781.4166 -3011.1214 0 780200 -3011.1406 -3011.1406 169.81765 -342.27969 3.7320824 848.00055 -3011.1406 0 780300 -3011.1413 -3011.1413 -101.80304 -100.08761 -94.540613 -110.78091 -3011.1413 0 780400 -3011.1414 -3011.1414 -2.1136244 -8.3927322 3.8331355 -1.7812766 -3011.1414 0 780500 -3011.1414 -3011.1414 -0.27069735 0.099077966 -0.31925372 -0.59191629 -3011.1414 0 780600 -3011.1414 -3011.1414 -0.10997089 0.11505735 -0.3145377 -0.13043232 -3011.1414 0 780700 -3011.1414 -3011.1414 0.0016357073 -0.00038576544 -0.003434985 0.0087278723 -3011.1414 0 780800 -3011.1414 -3011.1414 0.00086250622 0.0025925813 -0.00082348633 0.00081842371 -3011.1414 0 780877 -3011.1414 -3011.1414 -0.00016055056 -0.0014923357 0.00073746873 0.00027321525 -3011.1414 0 Loop time of 1.99569 on 1 procs for 731 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 = -3011.12135495 -3011.14137727 -3011.14137727 Force two-norm initial, final = 9.72013 1.81954e-06 Force max component initial, final = 9.32057 1.42175e-06 Final line search alpha, max atom move = 1 1.42175e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.357 | 1.357 | 1.357 | 0.0 | 68.00 Neigh | 0.44904 | 0.44904 | 0.44904 | 0.0 | 22.50 Comm | 0.064299 | 0.064299 | 0.064299 | 0.0 | 3.22 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.013029 | 0.013029 | 0.013029 | 0.0 | 0.65 Other | | 0.1121 | | | 5.62 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: 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 = 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 : 780877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780877 -3011.8681 -3011.8681 -4227.9953 1109.9584 -237.53306 -13556.411 -3011.8681 0 780900 -3011.9025 -3011.9025 324.17174 386.01796 287.56544 298.93183 -3011.9025 0 781000 -3011.907 -3011.907 -331.73872 -443.1389 -143.11608 -408.96118 -3011.907 0 781100 -3011.9072 -3011.9072 0.3408504 -13.734137 6.4019559 8.3547328 -3011.9072 0 781200 -3011.9072 -3011.9072 7.7140159 4.7972102 -1.2125036 19.557341 -3011.9072 0 781300 -3011.9072 -3011.9072 0.981701 -9.4793015 9.2458903 3.1785143 -3011.9072 0 781400 -3011.9072 -3011.9072 0.10905691 0.082693576 -0.43012738 0.67460454 -3011.9072 0 781500 -3011.9072 -3011.9072 0.003469993 0.0049660402 0.0027049314 0.0027390072 -3011.9072 0 781502 -3011.9072 -3011.9072 -0.0061462742 -0.0077288726 -0.0042317806 -0.0064781693 -3011.9072 0 Loop time of 2.13628 on 1 procs for 625 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 = -3011.86809509 -3011.90722447 -3011.90722447 Force two-norm initial, final = 13.4575 1.13326e-05 Force max component initial, final = 12.9154 7.36144e-06 Final line search alpha, max atom move = 1 7.36144e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 61.22 Neigh | 0.54872 | 0.54872 | 0.54872 | 0.0 | 25.69 Comm | 0.067183 | 0.067183 | 0.067183 | 0.0 | 3.14 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.03 Other | | 0.2117 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 781502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781502 -3012.8422 -3012.8422 -5356.6746 1346.5793 -271.76322 -17144.84 -3012.8422 0 781600 -3012.9056 -3012.9056 106.17109 -218.99239 -63.553816 601.05949 -3012.9056 0 781700 -3012.9068 -3012.9068 -1.0919111 13.619672 -3.9489871 -12.946419 -3012.9068 0 781800 -3012.9068 -3012.9068 0.69519437 17.837843 15.337696 -31.089956 -3012.9068 0 781900 -3012.9068 -3012.9068 -2.1827336 -1.5780711 -2.6777342 -2.2923953 -3012.9068 0 782000 -3012.9068 -3012.9068 -0.002985507 -0.024365751 0.007937131 0.0074720993 -3012.9068 0 782100 -3012.9068 -3012.9068 -0.00053821429 0.00097769133 -0.0012299765 -0.0013623577 -3012.9068 0 782200 -3012.9068 -3012.9068 -0.00010160144 -0.00020023352 -7.7964365e-05 -2.6606443e-05 -3012.9068 0 782296 -3012.9068 -3012.9068 -3.7593078e-07 5.0562703e-07 -8.4800206e-08 -1.5486192e-06 -3012.9068 0 Loop time of 1.95759 on 1 procs for 794 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 = -3012.84217987 -3012.90678559 -3012.90678559 Force two-norm initial, final = 17.0239 1.56199e-09 Force max component initial, final = 16.3301 1.47502e-09 Final line search alpha, max atom move = 1 1.47502e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4363 | 1.4363 | 1.4363 | 0.0 | 73.37 Neigh | 0.28885 | 0.28885 | 0.28885 | 0.0 | 14.76 Comm | 0.063988 | 0.063988 | 0.063988 | 0.0 | 3.27 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.05 Other | | 0.1673 | | | 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: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 216 Dangerous builds = 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 : 782296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782296 -3014.0554 -3014.0554 -6536.9717 1436.9883 -339.42849 -20708.475 -3014.0554 0 782300 -3014.1097 -3014.1097 8353.0196 11897.719 16995.455 -3834.1145 -3014.1097 0 782400 -3014.1502 -3014.1502 601.28982 965.32407 563.42565 275.11974 -3014.1502 0 782500 -3014.1514 -3014.1514 -51.535673 -127.67888 165.27849 -192.20663 -3014.1514 0 782600 -3014.1514 -3014.1514 37.65831 49.142685 61.728615 2.1036284 -3014.1514 0 782700 -3014.1514 -3014.1514 10.832324 7.9273515 4.7389931 19.830626 -3014.1514 0 782800 -3014.1514 -3014.1514 -2.7999108 -6.0828208 8.9614234 -11.278335 -3014.1514 0 782900 -3014.1514 -3014.1514 -0.1242704 -0.13629222 -0.13037645 -0.10614253 -3014.1514 0 783000 -3014.1514 -3014.1514 0.00089321139 -0.0049219075 -0.0042200843 0.011821626 -3014.1514 0 783034 -3014.1514 -3014.1514 -4.0689582e-05 0.00051091276 -0.0030612563 0.0024282748 -3014.1514 0 Loop time of 1.85409 on 1 procs for 738 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 = -3014.05540206 -3014.15140153 -3014.15140153 Force two-norm initial, final = 20.5557 5.85402e-06 Force max component initial, final = 19.7181 2.91386e-06 Final line search alpha, max atom move = 1 2.91386e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2674 | 1.2674 | 1.2674 | 0.0 | 68.36 Neigh | 0.37235 | 0.37235 | 0.37235 | 0.0 | 20.08 Comm | 0.068481 | 0.068481 | 0.068481 | 0.0 | 3.69 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.04 Other | | 0.1448 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 783034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783034 -3015.5156 -3015.5156 -7749.2076 1346.0545 -346.89429 -24246.783 -3015.5156 0 783100 -3015.6464 -3015.6464 -207.49791 -3.1719811 -322.49059 -296.83117 -3015.6464 0 783200 -3015.6493 -3015.6493 -58.971498 201.84796 -273.684 -105.07845 -3015.6493 0 783300 -3015.6493 -3015.6493 -24.356924 -40.090628 -3.3957498 -29.584395 -3015.6493 0 783400 -3015.6493 -3015.6493 -5.4868177 -3.2881426 -12.741716 -0.43059468 -3015.6493 0 783500 -3015.6493 -3015.6493 -4.045983 -4.0983648 -8.1970065 0.15742222 -3015.6493 0 783600 -3015.6493 -3015.6493 0.32778443 0.31696354 -0.14189662 0.80828638 -3015.6493 0 783624 -3015.6493 -3015.6493 0.44803488 1.0444841 0.34861785 -0.048997259 -3015.6493 0 Loop time of 1.73487 on 1 procs for 590 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 = -3015.51557047 -3015.64931425 -3015.64931425 Force two-norm initial, final = 24.0474 0.00108005 Force max component initial, final = 23.0783 0.000993647 Final line search alpha, max atom move = 1 0.000993647 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 59.08 Neigh | 0.48286 | 0.48286 | 0.48286 | 0.0 | 27.83 Comm | 0.078996 | 0.078996 | 0.078996 | 0.0 | 4.55 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.04 Other | | 0.1472 | | | 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: 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 = 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 : 783624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783624 -3017.227 -3017.227 -8861.5642 1071.5477 -244.66815 -27411.572 -3017.227 0 783700 -3017.3983 -3017.3983 -420.15789 -548.25677 -280.83756 -431.37933 -3017.3983 0 783800 -3017.4024 -3017.4024 -124.01475 -153.36786 16.729601 -235.40601 -3017.4024 0 783900 -3017.4024 -3017.4024 -7.9772902 -16.805327 1.4926163 -8.6191599 -3017.4024 0 784000 -3017.4024 -3017.4024 2.5147366 0.90277324 -0.50006028 7.1414968 -3017.4024 0 784100 -3017.4024 -3017.4024 1.7725906 0.80798798 0.54858014 3.9612038 -3017.4024 0 784200 -3017.4024 -3017.4024 1.3678751 2.2273721 0.22589171 1.6503616 -3017.4024 0 784235 -3017.4024 -3017.4024 0.0072555072 0.0058468831 -0.12380119 0.13972083 -3017.4024 0 Loop time of 1.76505 on 1 procs for 611 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 = -3017.22702936 -3017.40242154 -3017.40242154 Force two-norm initial, final = 27.1767 0.000201399 Force max component initial, final = 26.0789 0.00013293 Final line search alpha, max atom move = 1 0.00013293 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 66.42 Neigh | 0.38809 | 0.38809 | 0.38809 | 0.0 | 21.99 Comm | 0.084326 | 0.084326 | 0.084326 | 0.0 | 4.78 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.04 Other | | 0.1194 | | | 6.76 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 242 Dangerous builds = 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 : 784235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784235 -3019.1826 -3019.1826 -9765.7306 814.41532 -59.271088 -30052.336 -3019.1826 0 784300 -3019.3932 -3019.3932 301.68239 368.89872 -62.582666 598.73111 -3019.3932 0 784400 -3019.3988 -3019.3988 -82.513507 -163.35924 -49.802518 -34.378763 -3019.3988 0 784500 -3019.399 -3019.399 127.32399 118.67975 -44.716001 308.00822 -3019.399 0 784600 -3019.399 -3019.399 0.3946292 1.8668724 -2.0696292 1.3866444 -3019.399 0 784700 -3019.399 -3019.399 -1.0288486 -1.3059852 -0.73450782 -1.0460528 -3019.399 0 784800 -3019.399 -3019.399 0.086785694 -0.029830613 0.16535984 0.12482785 -3019.399 0 784900 -3019.399 -3019.399 -0.052043987 -0.075314929 -0.2150148 0.13419777 -3019.399 0 784993 -3019.399 -3019.399 -0.010901051 -0.013588075 -0.013667796 -0.0054472815 -3019.399 0 Loop time of 2.48975 on 1 procs for 758 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.18259763 -3019.39897282 -3019.39897282 Force two-norm initial, final = 29.8017 2.58685e-05 Force max component initial, final = 28.5765 1.29902e-05 Final line search alpha, max atom move = 1 1.29902e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7784 | 1.7784 | 1.7784 | 0.0 | 71.43 Neigh | 0.32518 | 0.32518 | 0.32518 | 0.0 | 13.06 Comm | 0.095136 | 0.095136 | 0.095136 | 0.0 | 3.82 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.04 Other | | 0.29 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784993 -3021.343 -3021.343 -10607.311 158.63094 171.25719 -32151.82 -3021.343 0 785000 -3021.5107 -3021.5107 421.09197 101.96871 -998.90459 2160.2118 -3021.5107 0 785100 -3021.5916 -3021.5916 -104.37505 0.85921929 -75.435805 -238.54855 -3021.5916 0 785200 -3021.5925 -3021.5925 41.883573 11.12389 57.013393 57.513437 -3021.5925 0 785300 -3021.5925 -3021.5925 -62.594965 -52.785309 -49.261058 -85.738527 -3021.5925 0 785400 -3021.5925 -3021.5925 2.7805799 2.9242642 4.7052747 0.71220077 -3021.5925 0 785500 -3021.5925 -3021.5925 -2.0625807 -9.4545002 -0.035343958 3.3021019 -3021.5925 0 785600 -3021.5925 -3021.5925 -0.60019958 -1.1183021 -1.9520812 1.2697846 -3021.5925 0 785700 -3021.5925 -3021.5925 -0.1475053 0.44161208 0.23974555 -1.1238735 -3021.5925 0 785800 -3021.5925 -3021.5925 -0.003725697 0.000782864 -0.0075340782 -0.0044258768 -3021.5925 0 785900 -3021.5925 -3021.5925 0.0050254396 0.0047564581 0.0029987936 0.0073210671 -3021.5925 0 786000 -3021.5925 -3021.5925 -3.2321039e-05 -5.3489986e-05 -2.5490579e-05 -1.7982551e-05 -3021.5925 0 786100 -3021.5925 -3021.5925 3.2391767e-07 1.548266e-07 1.8089654e-07 6.3602988e-07 -3021.5925 0 786200 -3021.5925 -3021.5925 -7.4774735e-08 -2.4350927e-07 1.301599e-07 -1.1097483e-07 -3021.5925 0 786254 -3021.5925 -3021.5925 5.5618222e-09 -3.958826e-08 -8.5759636e-09 6.484969e-08 -3021.5925 0 Loop time of 4.91215 on 1 procs for 1261 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 = -3021.34297423 -3021.59251711 -3021.59251711 Force two-norm initial, final = 31.8738 8.28854e-11 Force max component initial, final = 30.5559 6.16344e-11 Final line search alpha, max atom move = 1 6.16344e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5355 | 3.5355 | 3.5355 | 0.0 | 71.97 Neigh | 0.74676 | 0.74676 | 0.74676 | 0.0 | 15.20 Comm | 0.18405 | 0.18405 | 0.18405 | 0.0 | 3.75 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.03 Other | | 0.444 | | | 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: 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 = 306 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 : 786254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786254 -3023.6209 -3023.6209 -10953.502 -920.3673 441.25161 -32381.39 -3023.6209 0 786300 -3023.8639 -3023.8639 447.80237 186.77026 1139.2599 17.376973 -3023.8639 0 786400 -3023.8811 -3023.8811 48.403204 67.481879 88.051009 -10.323276 -3023.8811 0 786500 -3023.8816 -3023.8816 -22.508161 -6.2412221 -48.36734 -12.915922 -3023.8816 0 786600 -3023.8817 -3023.8817 -115.22284 -213.72307 -61.163761 -70.781686 -3023.8817 0 786700 -3023.8817 -3023.8817 -10.427658 17.016133 -10.554309 -37.7448 -3023.8817 0 786800 -3023.8817 -3023.8817 -1.7755932 -0.72623545 -1.146246 -3.4542981 -3023.8817 0 786900 -3023.8817 -3023.8817 -2.3253929 -2.1837122 -2.1429933 -2.6494733 -3023.8817 0 787000 -3023.8817 -3023.8817 -2.3321037 -1.7477671 -3.9273173 -1.3212268 -3023.8817 0 787100 -3023.8817 -3023.8817 -0.26915251 -0.20070154 -0.36792656 -0.23882944 -3023.8817 0 787200 -3023.8817 -3023.8817 -0.0011892231 -0.00066219898 -0.00062616628 -0.0022793039 -3023.8817 0 787300 -3023.8817 -3023.8817 -7.7575045e-05 -0.0001174284 1.3017688e-05 -0.00012831443 -3023.8817 0 787346 -3023.8817 -3023.8817 -3.1141787e-06 -7.398314e-05 -0.00010014854 0.00016478914 -3023.8817 0 Loop time of 4.46997 on 1 procs for 1092 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 = -3023.62090036 -3023.88168403 -3023.88168403 Force two-norm initial, final = 32.155 1.97128e-07 Force max component initial, final = 30.7564 1.56531e-07 Final line search alpha, max atom move = 1 1.56531e-07 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1551 | 3.1551 | 3.1551 | 0.0 | 70.59 Neigh | 0.80816 | 0.80816 | 0.80816 | 0.0 | 18.08 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 3.00 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.03 Other | | 0.371 | | | 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: 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 = 342 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 : 787346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787346 -3025.8561 -3025.8561 -10666.411 -2315.9415 1039.5711 -30722.861 -3025.8561 0 787400 -3026.0844 -3026.0844 -2989.0347 -1189.0984 -5216.6695 -2561.3363 -3026.0844 0 787500 -3026.0925 -3026.0925 -21.910684 -25.182082 0.43385245 -40.983823 -3026.0925 0 787600 -3026.0927 -3026.0927 129.27806 34.921618 318.50243 34.410146 -3026.0927 0 787700 -3026.0928 -3026.0928 12.220622 6.2702988 17.082568 13.309001 -3026.0928 0 787800 -3026.0928 -3026.0928 -1.8124258 -1.4795077 -1.5631891 -2.3945806 -3026.0928 0 787900 -3026.0928 -3026.0928 0.27648447 0.32004261 0.4385041 0.07090671 -3026.0928 0 788000 -3026.0928 -3026.0928 -0.037246575 -0.058845982 -0.048215334 -0.0046784088 -3026.0928 0 788100 -3026.0928 -3026.0928 0.055209293 0.068395182 0.044168039 0.053064657 -3026.0928 0 788200 -3026.0928 -3026.0928 1.7820212e-06 2.3163198e-06 7.8027158e-07 2.2494724e-06 -3026.0928 0 788300 -3026.0928 -3026.0928 1.3349143e-07 1.6774632e-07 3.116557e-07 -7.8927724e-08 -3026.0928 0 788400 -3026.0928 -3026.0928 1.9247474e-08 1.463168e-08 -5.2151561e-10 4.3632258e-08 -3026.0928 0 788413 -3026.0928 -3026.0928 -4.8849149e-09 1.0152708e-09 1.5903997e-07 -1.7470998e-07 -3026.0928 0 Loop time of 4.23087 on 1 procs for 1067 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 = -3025.8560658 -3026.09275847 -3026.09275847 Force two-norm initial, final = 30.6046 2.26981e-10 Force max component initial, final = 29.1644 1.65863e-10 Final line search alpha, max atom move = 1 1.65863e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0375 | 3.0375 | 3.0375 | 0.0 | 71.79 Neigh | 0.64607 | 0.64607 | 0.64607 | 0.0 | 15.27 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 3.50 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.03 Other | | 0.3977 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 788413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788413 -3027.8054 -3027.8054 -9078.6339 -3690.048 2204.5896 -25750.443 -3027.8054 0 788500 -3027.9716 -3027.9716 -37.525544 -96.003794 -319.42746 302.85462 -3027.9716 0 788600 -3027.9725 -3027.9725 15.415038 138.09189 -42.284495 -49.562284 -3027.9725 0 788700 -3027.9726 -3027.9726 -89.991252 -139.02948 -150.63376 19.689487 -3027.9726 0 788800 -3027.9726 -3027.9726 -4.6791421 6.9413045 -4.4875643 -16.491166 -3027.9726 0 788900 -3027.9726 -3027.9726 -0.2197462 -0.11843771 -0.4564263 -0.084374589 -3027.9726 0 789000 -3027.9726 -3027.9726 0.94517316 0.20452725 2.0667267 0.56426549 -3027.9726 0 789055 -3027.9726 -3027.9726 -0.16917468 0.047342259 -0.67768014 0.12281385 -3027.9726 0 Loop time of 2.75653 on 1 procs for 642 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 = -3027.80541157 -3027.97258515 -3027.97258515 Force two-norm initial, final = 25.9251 0.000657492 Force max component initial, final = 24.4312 0.000642657 Final line search alpha, max atom move = 1 0.000642657 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9793 | 1.9793 | 1.9793 | 0.0 | 71.80 Neigh | 0.41688 | 0.41688 | 0.41688 | 0.0 | 15.12 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 4.27 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.03 Other | | 0.2416 | | | 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: 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 = 234 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789055 -3029.1625 -3029.1625 -6271.9783 -5039.9317 3638.757 -17414.76 -3029.1625 0 789100 -3029.234 -3029.234 468.10027 -553.47685 1316.5079 641.26977 -3029.234 0 789200 -3029.2377 -3029.2377 195.75334 275.41049 299.42865 12.420886 -3029.2377 0 789300 -3029.2379 -3029.2379 -95.813017 -132.73398 -63.460024 -91.245045 -3029.2379 0 789400 -3029.238 -3029.238 -4.8208533 -7.3351345 -10.971562 3.8441362 -3029.238 0 789500 -3029.238 -3029.238 1.281262 -3.8616958 0.31408919 7.3913927 -3029.238 0 789600 -3029.238 -3029.238 -0.35938972 -0.52905732 -0.18850142 -0.36061043 -3029.238 0 789663 -3029.238 -3029.238 0.2306642 0.063958603 0.16745758 0.46057643 -3029.238 0 Loop time of 2.62313 on 1 procs for 608 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 = -3029.16246379 -3029.2379556 -3029.2379556 Force two-norm initial, final = 18.3043 0.000735914 Force max component initial, final = 16.5155 0.000436825 Final line search alpha, max atom move = 1 0.000436825 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7546 | 1.7546 | 1.7546 | 0.0 | 66.89 Neigh | 0.49346 | 0.49346 | 0.49346 | 0.0 | 18.81 Comm | 0.098416 | 0.098416 | 0.098416 | 0.0 | 3.75 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.03 Other | | 0.2758 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 236 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789663 -3029.6986 -3029.6986 -2498.3025 -6193.0389 5239.5427 -6541.4115 -3029.6986 0 789700 -3029.709 -3029.709 -247.67963 -481.10268 144.73299 -406.66918 -3029.709 0 789800 -3029.7096 -3029.7096 -4.6427706 -37.329089 39.773503 -16.372726 -3029.7096 0 789900 -3029.7096 -3029.7096 10.980475 58.202586 29.975786 -55.236946 -3029.7096 0 790000 -3029.7096 -3029.7096 0.68784391 0.43319838 0.98917496 0.64115838 -3029.7096 0 790100 -3029.7096 -3029.7096 -0.0090738783 -0.0088490053 -0.016035203 -0.0023374271 -3029.7096 0 790200 -3029.7096 -3029.7096 0.049135117 0.11108367 0.024635184 0.011686497 -3029.7096 0 790300 -3029.7096 -3029.7096 0.0017076973 0.0013124066 0.0030541349 0.0007565504 -3029.7096 0 790400 -3029.7096 -3029.7096 5.6150871e-05 0.00011635051 0.00019447535 -0.00014237325 -3029.7096 0 790476 -3029.7096 -3029.7096 -6.8814012e-07 -8.5118245e-07 -8.1198691e-07 -4.01251e-07 -3029.7096 0 Loop time of 3.07071 on 1 procs for 813 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 = -3029.69862977 -3029.70964099 -3029.70964099 Force two-norm initial, final = 10.0766 1.18088e-09 Force max component initial, final = 6.20191 8.07043e-10 Final line search alpha, max atom move = 1 8.07043e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4428 | 2.4428 | 2.4428 | 0.0 | 79.55 Neigh | 0.22615 | 0.22615 | 0.22615 | 0.0 | 7.36 Comm | 0.072928 | 0.072928 | 0.072928 | 0.0 | 2.37 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.03 Other | | 0.3277 | | | 10.67 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: 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 = 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 : 790476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790476 -3029.4072 -3029.4072 1330.1562 -6725.858 6412.4098 4303.9169 -3029.4072 0 790500 -3029.4127 -3029.4127 -1042.654 -965.61567 -1183.9264 -978.41985 -3029.4127 0 790600 -3029.4131 -3029.4131 -9.4604966 -8.0003549 -10.181792 -10.199343 -3029.4131 0 790700 -3029.4131 -3029.4131 1.5071722 1.7271267 0.55357404 2.2408159 -3029.4131 0 790800 -3029.4131 -3029.4131 0.98119545 2.3440162 -1.4571804 2.0567504 -3029.4131 0 790900 -3029.4131 -3029.4131 0.3215399 -1.4827247 0.8064972 1.6408472 -3029.4131 0 791000 -3029.4131 -3029.4131 0.006897561 -0.046542675 0.020944893 0.046290466 -3029.4131 0 791100 -3029.4131 -3029.4131 -7.9507499e-05 -0.00013785174 0.00028856761 -0.00038923837 -3029.4131 0 791200 -3029.4131 -3029.4131 -2.6270938e-07 -2.605999e-06 2.3265286e-06 -5.0865781e-07 -3029.4131 0 791277 -3029.4131 -3029.4131 1.189617e-07 1.3473485e-07 1.7120037e-07 5.0949871e-08 -3029.4131 0 Loop time of 2.99067 on 1 procs for 801 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.40721973 -3029.41313194 -3029.41313194 Force two-norm initial, final = 9.80723 2.85187e-10 Force max component initial, final = 6.37612 1.62277e-10 Final line search alpha, max atom move = 1 1.62277e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2024 | 2.2024 | 2.2024 | 0.0 | 73.64 Neigh | 0.37091 | 0.37091 | 0.37091 | 0.0 | 12.40 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 3.55 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.03 Other | | 0.3099 | | | 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 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 : 791277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791277 -3028.5119 -3028.5119 4608.4708 -6325.498 6928.1393 13222.771 -3028.5119 0 791300 -3028.5462 -3028.5462 648.44011 1433.219 -820.81567 1332.917 -3028.5462 0 791400 -3028.5513 -3028.5513 -133.23711 -243.66805 12.324907 -168.3682 -3028.5513 0 791500 -3028.5514 -3028.5514 4.9788644 26.607534 -4.465078 -7.2058629 -3028.5514 0 791600 -3028.5514 -3028.5514 -34.769219 -45.618163 -39.794022 -18.895472 -3028.5514 0 791700 -3028.5514 -3028.5514 -1.3491315 -5.1719401 -2.9498336 4.0743793 -3028.5514 0 791800 -3028.5514 -3028.5514 0.34336115 0.48698167 0.14290958 0.4001922 -3028.5514 0 791900 -3028.5514 -3028.5514 0.28492767 0.03716232 0.45520589 0.3624148 -3028.5514 0 792000 -3028.5514 -3028.5514 -0.0088337547 0.11015981 -0.11350089 -0.023160184 -3028.5514 0 792043 -3028.5514 -3028.5514 0.00039906654 -0.0053957044 0.002416699 0.004176205 -3028.5514 0 Loop time of 2.93505 on 1 procs for 766 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 = -3028.5119208 -3028.55142726 -3028.55142726 Force two-norm initial, final = 15.887 3.87021e-05 Force max component initial, final = 12.5359 7.93978e-06 Final line search alpha, max atom move = 1 7.93978e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2157 | 2.2157 | 2.2157 | 0.0 | 75.49 Neigh | 0.33955 | 0.33955 | 0.33955 | 0.0 | 11.57 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 3.45 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.03 Other | | 0.2774 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 792043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792043 -3027.3216 -3027.3216 6478.15 -5639.0417 6732.5308 18340.961 -3027.3216 0 792100 -3027.3905 -3027.3905 -255.77683 -331.05296 -436.81829 0.54077715 -3027.3905 0 792200 -3027.3924 -3027.3924 51.59688 173.98598 124.57611 -143.77145 -3027.3924 0 792300 -3027.3924 -3027.3924 23.220221 4.9774855 27.484352 37.198826 -3027.3924 0 792400 -3027.3924 -3027.3924 7.6748571 6.9513247 11.269884 4.8033627 -3027.3924 0 792500 -3027.3924 -3027.3924 -0.010875335 1.1598863 -1.0861352 -0.10637718 -3027.3924 0 792600 -3027.3924 -3027.3924 -0.048544962 -0.02681559 -0.11461747 -0.0042018212 -3027.3924 0 792700 -3027.3924 -3027.3924 0.039440471 0.04166756 0.023052812 0.053601041 -3027.3924 0 792800 -3027.3924 -3027.3924 -0.0016224268 -0.0046730159 0.00078718129 -0.00098144575 -3027.3924 0 792900 -3027.3924 -3027.3924 -1.8990886e-08 -1.70407e-07 -2.4296815e-07 3.5640249e-07 -3027.3924 0 792923 -3027.3924 -3027.3924 -9.7948947e-08 -2.9258456e-07 -2.561267e-08 2.4350392e-08 -3027.3924 0 Loop time of 3.5003 on 1 procs for 880 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 = -3027.32163017 -3027.39244927 -3027.39244927 Force two-norm initial, final = 20.0434 3.65484e-10 Force max component initial, final = 17.3914 2.7756e-10 Final line search alpha, max atom move = 1 2.7756e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3985 | 2.3985 | 2.3985 | 0.0 | 68.52 Neigh | 0.6245 | 0.6245 | 0.6245 | 0.0 | 17.84 Comm | 0.18151 | 0.18151 | 0.18151 | 0.0 | 5.19 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.03 Other | | 0.2946 | | | 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: 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 = 279 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 : 792923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792923 -3026.083 -3026.083 6947.2166 -4849.9365 6132.3224 19559.264 -3026.083 0 793000 -3026.1616 -3026.1616 -1345.4199 -798.78303 -2500.9731 -736.50349 -3026.1616 0 793100 -3026.1627 -3026.1627 1.6794187 5.2122008 -1.848078 1.6741332 -3026.1627 0 793200 -3026.1627 -3026.1627 -9.6162188 -2.0124477 -16.462923 -10.373286 -3026.1627 0 793300 -3026.1627 -3026.1627 1.1088854 1.9830427 0.14677511 1.1968382 -3026.1627 0 793386 -3026.1627 -3026.1627 -0.061975212 -0.18900113 0.060495255 -0.057419761 -3026.1627 0 Loop time of 2.05216 on 1 procs for 463 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 = -3026.08299827 -3026.16270964 -3026.16270964 Force two-norm initial, final = 20.8141 0.000358886 Force max component initial, final = 18.5514 0.000179339 Final line search alpha, max atom move = 1 0.000179339 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1912 | 1.1912 | 1.1912 | 0.0 | 58.04 Neigh | 0.51947 | 0.51947 | 0.51947 | 0.0 | 25.31 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 5.36 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.03 Other | | 0.2308 | | | 11.25 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: 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 = 188 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793386 -3024.946 -3024.946 6481.7529 -4042.3788 5188.7647 18298.873 -3024.946 0 793400 -3025.0027 -3025.0027 -370.66726 -2079.2105 -2533.0214 3500.2302 -3025.0027 0 793500 -3025.0152 -3025.0152 7.8870924 -22.4754 103.51422 -57.377548 -3025.0152 0 793600 -3025.0154 -3025.0154 6.72953 8.8680986 5.5432354 5.7772561 -3025.0154 0 793700 -3025.0154 -3025.0154 -1.7305049 36.56897 2.059214 -43.819698 -3025.0154 0 793800 -3025.0154 -3025.0154 -13.781105 -2.9511627 -37.518736 -0.87341622 -3025.0154 0 793900 -3025.0154 -3025.0154 -0.019347912 -0.0051506034 -0.0042659345 -0.048627197 -3025.0154 0 794000 -3025.0154 -3025.0154 -0.03106021 -0.04741776 -0.034309584 -0.011453287 -3025.0154 0 794100 -3025.0154 -3025.0154 0.0025699231 0.0037142242 0.0014724034 0.0025231415 -3025.0154 0 794200 -3025.0154 -3025.0154 1.7770266e-05 2.2368419e-05 2.0312294e-05 1.0630085e-05 -3025.0154 0 794242 -3025.0154 -3025.0154 9.8010127e-07 -5.6359956e-08 -1.321131e-06 4.3177948e-06 -3025.0154 0 Loop time of 3.44308 on 1 procs for 856 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 = -3024.9459601 -3025.01542081 -3025.01542081 Force two-norm initial, final = 19.2351 4.62342e-09 Force max component initial, final = 17.361 4.09631e-09 Final line search alpha, max atom move = 1 4.09631e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3157 | 2.3157 | 2.3157 | 0.0 | 67.26 Neigh | 0.64572 | 0.64572 | 0.64572 | 0.0 | 18.75 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 3.39 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.03 Other | | 0.3636 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 794242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794242 -3023.9893 -3023.9893 5496.9423 -3224.4713 4113.5764 15601.722 -3023.9893 0 794300 -3024.0379 -3024.0379 387.01398 -176.74107 358.72702 979.05599 -3024.0379 0 794400 -3024.0396 -3024.0396 -15.023712 -142.68151 156.25952 -58.649149 -3024.0396 0 794500 -3024.0397 -3024.0397 -33.718288 -36.416199 -4.5281516 -60.210513 -3024.0397 0 794600 -3024.0397 -3024.0397 0.66776033 5.5815913 -5.9576856 2.3793753 -3024.0397 0 794700 -3024.0397 -3024.0397 -6.9413078 -5.2920564 32.426367 -47.958234 -3024.0397 0 794800 -3024.0397 -3024.0397 0.21363606 0.19189776 -0.24659357 0.69560399 -3024.0397 0 794900 -3024.0397 -3024.0397 -0.46873796 -0.49297799 -0.24689013 -0.66634577 -3024.0397 0 795000 -3024.0397 -3024.0397 -0.0021554448 -0.0038014 -0.0023949379 -0.00026999671 -3024.0397 0 795100 -3024.0397 -3024.0397 0.00012813232 -6.4541381e-05 0.00016448524 0.00028445311 -3024.0397 0 795200 -3024.0397 -3024.0397 6.7737247e-06 5.5300981e-05 3.1311713e-06 -3.8110978e-05 -3024.0397 0 795279 -3024.0397 -3024.0397 -4.4145487e-08 -6.5425168e-09 -5.7333784e-08 -6.8560162e-08 -3024.0397 0 Loop time of 3.98763 on 1 procs for 1037 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 = -3023.98927237 -3024.03966379 -3024.03966379 Force two-norm initial, final = 16.2801 1.19555e-10 Force max component initial, final = 14.8061 6.50618e-11 Final line search alpha, max atom move = 1 6.50618e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8239 | 2.8239 | 2.8239 | 0.0 | 70.82 Neigh | 0.65028 | 0.65028 | 0.65028 | 0.0 | 16.31 Comm | 0.18265 | 0.18265 | 0.18265 | 0.0 | 4.58 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.03 Other | | 0.3293 | | | 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: 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 = 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 : 795279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795279 -3023.2567 -3023.2567 4415.7458 -2137.7783 3168.4139 12216.602 -3023.2567 0 795300 -3023.2833 -3023.2833 -757.00233 3257.5075 -3537.4682 -1991.0462 -3023.2833 0 795400 -3023.287 -3023.287 -57.230397 -44.949357 -118.29143 -8.4504013 -3023.287 0 795500 -3023.2872 -3023.2872 -2.977343 4.2359097 -6.7741658 -6.393773 -3023.2872 0 795600 -3023.2872 -3023.2872 5.2503914 0.78379568 12.510381 2.4569976 -3023.2872 0 795700 -3023.2872 -3023.2872 -0.76414754 0.52520616 -3.0553741 0.23772536 -3023.2872 0 795800 -3023.2872 -3023.2872 -0.13434504 -0.040279362 -0.3416343 -0.021121471 -3023.2872 0 795900 -3023.2872 -3023.2872 -0.00059762632 0.0035236539 0.0013534324 -0.0066699653 -3023.2872 0 796000 -3023.2872 -3023.2872 -0.018132729 -0.020012284 -0.017293391 -0.017092512 -3023.2872 0 796100 -3023.2872 -3023.2872 2.6404447e-06 3.7868185e-06 2.8656418e-06 1.2688737e-06 -3023.2872 0 796197 -3023.2872 -3023.2872 -6.0240662e-08 -2.9329435e-08 -8.7309302e-08 -6.4083248e-08 -3023.2872 0 Loop time of 3.43083 on 1 procs for 918 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 = -3023.25665098 -3023.28719867 -3023.28719867 Force two-norm initial, final = 12.6565 1.27366e-10 Force max component initial, final = 11.5963 8.28904e-11 Final line search alpha, max atom move = 1 8.28904e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6543 | 2.6543 | 2.6543 | 0.0 | 77.37 Neigh | 0.35961 | 0.35961 | 0.35961 | 0.0 | 10.48 Comm | 0.15064 | 0.15064 | 0.15064 | 0.0 | 4.39 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.03 Other | | 0.2649 | | | 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: 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 = 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 : 796197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796197 -3022.7678 -3022.7678 2754.7855 -1705.3795 1941.4 8028.3361 -3022.7678 0 796200 -3022.7697 -3022.7697 3029.0991 1392.7325 295.33754 7399.2273 -3022.7697 0 796300 -3022.7813 -3022.7813 -71.511583 -131.34464 -71.305497 -11.884614 -3022.7813 0 796400 -3022.7814 -3022.7814 -11.459877 -32.262833 -13.816005 11.699206 -3022.7814 0 796500 -3022.7814 -3022.7814 1.998488 -3.7687914 8.2174187 1.5468367 -3022.7814 0 796600 -3022.7814 -3022.7814 -24.055384 -24.035908 -27.648101 -20.482142 -3022.7814 0 796700 -3022.7814 -3022.7814 -0.024463742 0.18236639 -0.12474043 -0.13101719 -3022.7814 0 796800 -3022.7814 -3022.7814 -0.030409288 -0.044039046 -0.0091068652 -0.038081952 -3022.7814 0 796900 -3022.7814 -3022.7814 -0.0022218462 0.0060061267 -0.0014730514 -0.011198614 -3022.7814 0 797000 -3022.7814 -3022.7814 8.4718498e-08 -1.7018933e-06 2.4269293e-06 -4.7088043e-07 -3022.7814 0 797045 -3022.7814 -3022.7814 8.0538172e-07 -5.7671356e-07 9.8678272e-07 2.006076e-06 -3022.7814 0 Loop time of 2.97141 on 1 procs for 848 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 = -3022.76780114 -3022.78141463 -3022.78141463 Force two-norm initial, final = 8.34576 2.21653e-09 Force max component initial, final = 7.6222 1.90456e-09 Final line search alpha, max atom move = 1 1.90456e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1909 | 2.1909 | 2.1909 | 0.0 | 73.73 Neigh | 0.35 | 0.35 | 0.35 | 0.0 | 11.78 Comm | 0.078219 | 0.078219 | 0.078219 | 0.0 | 2.63 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.03 Other | | 0.351 | | | 11.81 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: 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 = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797045 -3022.5314 -3022.5314 1405.4628 -698.70565 950.28831 3964.8058 -3022.5314 0 797100 -3022.5347 -3022.5347 -48.631023 72.211731 -107.05015 -111.05465 -3022.5347 0 797200 -3022.5348 -3022.5348 -0.6113633 -3.3392525 -0.26673464 1.7718973 -3022.5348 0 797300 -3022.5348 -3022.5348 -0.35727061 0.29075923 -2.0668839 0.70431287 -3022.5348 0 797400 -3022.5348 -3022.5348 1.6398616 0.7058125 4.4996209 -0.28584857 -3022.5348 0 797500 -3022.5348 -3022.5348 -0.11157454 -0.45261344 -0.19921068 0.3171005 -3022.5348 0 797572 -3022.5348 -3022.5348 -0.052365136 -0.016379198 0.026242696 -0.16695891 -3022.5348 0 Loop time of 2.11555 on 1 procs for 527 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 = -3022.53142522 -3022.53475717 -3022.53475717 Force two-norm initial, final = 4.09267 0.000175108 Force max component initial, final = 3.7647 0.000158532 Final line search alpha, max atom move = 1 0.000158532 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5508 | 1.5508 | 1.5508 | 0.0 | 73.30 Neigh | 0.32446 | 0.32446 | 0.32446 | 0.0 | 15.34 Comm | 0.082702 | 0.082702 | 0.082702 | 0.0 | 3.91 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.03 Other | | 0.1568 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797572 -3022.5489 -3022.5489 -65.551232 34.594695 -40.197716 -191.05068 -3022.5489 0 797600 -3022.5489 -3022.5489 -19.469944 -18.035855 -21.479988 -18.893991 -3022.5489 0 797700 -3022.5489 -3022.5489 0.45124416 1.1255649 3.8368745 -3.6087069 -3022.5489 0 797800 -3022.5489 -3022.5489 -0.048118626 -0.046864354 -0.045274525 -0.052216999 -3022.5489 0 797900 -3022.5489 -3022.5489 -0.00017638226 0.0012283277 0.0010243958 -0.0027818702 -3022.5489 0 798000 -3022.5489 -3022.5489 -1.7877914e-07 1.1945412e-06 1.9398458e-07 -1.9248632e-06 -3022.5489 0 798064 -3022.5489 -3022.5489 -3.8536322e-07 -3.2589446e-07 2.7542758e-07 -1.1056228e-06 -3022.5489 0 Loop time of 1.29082 on 1 procs for 492 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 = -3022.54887973 -3022.54888676 -3022.54888676 Force two-norm initial, final = 0.194958 1.13182e-09 Force max component initial, final = 0.18142 1.04989e-09 Final line search alpha, max atom move = 1 1.04989e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 80.46 Neigh | 0.10644 | 0.10644 | 0.10644 | 0.0 | 8.25 Comm | 0.038229 | 0.038229 | 0.038229 | 0.0 | 2.96 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.1068 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -3022.8213 -3022.8213 -1477.0423 813.26723 -954.35228 -4290.0418 -3022.8213 0 798100 -3022.825 -3022.825 -135.06783 -753.4059 -17.74247 365.94488 -3022.825 0 798200 -3022.8252 -3022.8252 14.399923 39.352613 27.853026 -24.005872 -3022.8252 0 798300 -3022.8253 -3022.8253 -0.37862982 -0.57881323 -2.0019847 1.4449085 -3022.8253 0 798400 -3022.8253 -3022.8253 -13.68591 -5.444195 -16.311075 -19.302461 -3022.8253 0 798500 -3022.8253 -3022.8253 -0.054385712 -0.36294353 0.020637613 0.17914878 -3022.8253 0 798600 -3022.8253 -3022.8253 0.064286205 0.22682129 0.2205058 -0.25446847 -3022.8253 0 798700 -3022.8253 -3022.8253 -0.40944673 -0.50028127 -0.21559757 -0.51246135 -3022.8253 0 798800 -3022.8253 -3022.8253 -0.077602077 -0.26915857 0.16241574 -0.1260634 -3022.8253 0 798900 -3022.8253 -3022.8253 -0.0003430299 -0.00035345867 0.00022049198 -0.000896123 -3022.8253 0 799000 -3022.8253 -3022.8253 -3.8868014e-05 -1.466403e-05 -0.00010348371 1.5436973e-06 -3022.8253 0 799100 -3022.8253 -3022.8253 -1.0160801e-06 -1.6456101e-06 -1.0996172e-06 -3.0301314e-07 -3022.8253 0 799118 -3022.8253 -3022.8253 -2.4365104e-07 -2.5055987e-07 3.8082216e-07 -8.612154e-07 -3022.8253 0 Loop time of 2.5743 on 1 procs for 1054 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 = -3022.82133862 -3022.82525122 -3022.82525122 Force two-norm initial, final = 4.41546 9.38841e-10 Force max component initial, final = 4.07377 8.17807e-10 Final line search alpha, max atom move = 1 8.17807e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 77.27 Neigh | 0.26303 | 0.26303 | 0.26303 | 0.0 | 10.22 Comm | 0.091541 | 0.091541 | 0.091541 | 0.0 | 3.56 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.05 Other | | 0.229 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 162 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799118 -3023.3464 -3023.3464 -2798.1965 1619.6971 -1973.0875 -8041.1991 -3023.3464 0 799200 -3023.3606 -3023.3606 -262.18022 -263.77736 -15.352323 -507.41097 -3023.3606 0 799300 -3023.3608 -3023.3608 -2.6932525 2.1954626 -9.6835768 -0.59164345 -3023.3608 0 799400 -3023.3608 -3023.3608 -4.7128654 -5.9549279 -7.5212854 -0.6623829 -3023.3608 0 799500 -3023.3608 -3023.3608 -0.24852668 -0.42138986 0.27575515 -0.59994533 -3023.3608 0 799600 -3023.3608 -3023.3608 -0.14465436 0.091590394 -0.77122054 0.24566707 -3023.3608 0 799700 -3023.3608 -3023.3608 -0.16374039 -0.0020910221 -0.49985642 0.010726282 -3023.3608 0 799800 -3023.3608 -3023.3608 -0.0073143522 -0.018511663 -0.00047327281 -0.0029581212 -3023.3608 0 799900 -3023.3608 -3023.3608 0.00036384078 0.00010898543 0.00085573187 0.00012680505 -3023.3608 0 800000 -3023.3608 -3023.3608 7.9578328e-07 4.1514113e-06 2.5031771e-06 -4.2672386e-06 -3023.3608 0 800100 -3023.3608 -3023.3608 -4.8294013e-08 1.0412385e-07 -4.0031983e-07 1.5131394e-07 -3023.3608 0 800128 -3023.3608 -3023.3608 1.3935764e-08 2.0199075e-07 -2.260851e-08 -1.3757495e-07 -3023.3608 0 Loop time of 2.40934 on 1 procs for 1010 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 = -3023.34639759 -3023.36080594 -3023.36080594 Force two-norm initial, final = 8.34286 2.71672e-10 Force max component initial, final = 7.6353 1.91763e-10 Final line search alpha, max atom move = 1 1.91763e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7847 | 1.7847 | 1.7847 | 0.0 | 74.08 Neigh | 0.26839 | 0.26839 | 0.26839 | 0.0 | 11.14 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 4.25 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.05 Other | | 0.2524 | | | 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: 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 = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800128 -3024.1114 -3024.1114 -4056.3642 2241.7473 -2870.6368 -11540.203 -3024.1114 0 800200 -3024.1409 -3024.1409 152.96643 5.4479182 252.13566 201.31571 -3024.1409 0 800300 -3024.1416 -3024.1416 -44.210264 -64.288575 -45.22323 -23.118987 -3024.1416 0 800400 -3024.1417 -3024.1417 -15.327742 -60.519785 11.715588 2.8209725 -3024.1417 0 800500 -3024.1417 -3024.1417 -12.419392 -18.745599 0.83979409 -19.35237 -3024.1417 0 800600 -3024.1417 -3024.1417 -4.9299798 -9.4317311 -1.2318055 -4.1264027 -3024.1417 0 800700 -3024.1417 -3024.1417 -0.94982013 -1.8581085 -0.71337406 -0.27797782 -3024.1417 0 800800 -3024.1417 -3024.1417 0.63994082 -0.46402044 0.99688566 1.3869572 -3024.1417 0 800819 -3024.1417 -3024.1417 -0.12094997 -0.32074509 -0.66834364 0.62623882 -3024.1417 0 Loop time of 2.87991 on 1 procs for 691 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 = -3024.11135296 -3024.14166989 -3024.14166989 Force two-norm initial, final = 11.9702 0.00103252 Force max component initial, final = 10.9562 0.000634418 Final line search alpha, max atom move = 1 0.000634418 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8954 | 1.8954 | 1.8954 | 0.0 | 65.82 Neigh | 0.53727 | 0.53727 | 0.53727 | 0.0 | 18.66 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 4.58 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.03 Other | | 0.3141 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 800819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800819 -3025.0913 -3025.0913 -5106.2361 2972.493 -3783.0143 -14508.187 -3025.0913 0 800900 -3025.1396 -3025.1396 -858.85535 -2017.0683 634.28411 -1193.7819 -3025.1396 0 801000 -3025.1402 -3025.1402 -32.116224 -80.022968 -19.468102 3.1423985 -3025.1402 0 801100 -3025.1402 -3025.1402 -9.9395417 -71.84368 20.560747 21.464308 -3025.1402 0 801200 -3025.1403 -3025.1403 6.9175156 10.206579 2.7545611 7.7914066 -3025.1403 0 801300 -3025.1403 -3025.1403 0.026505369 -0.036069997 0.097424114 0.018161989 -3025.1403 0 801400 -3025.1403 -3025.1403 -0.012219461 -0.0060920732 -0.020287367 -0.010278941 -3025.1403 0 801500 -3025.1403 -3025.1403 -4.024641e-05 0.00064335929 -0.0002192454 -0.00054485313 -3025.1403 0 801600 -3025.1403 -3025.1403 9.7865063e-07 -2.2640309e-07 7.8762695e-07 2.374728e-06 -3025.1403 0 801617 -3025.1403 -3025.1403 1.0790936e-06 1.4853614e-07 1.3523844e-06 1.7363604e-06 -3025.1403 0 Loop time of 2.57554 on 1 procs for 798 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 = -3025.09126523 -3025.14025085 -3025.14025085 Force two-norm initial, final = 15.1183 2.10281e-09 Force max component initial, final = 13.7714 1.64823e-09 Final line search alpha, max atom move = 1 1.64823e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9365 | 1.9365 | 1.9365 | 0.0 | 75.19 Neigh | 0.3555 | 0.3555 | 0.3555 | 0.0 | 13.80 Comm | 0.067318 | 0.067318 | 0.067318 | 0.0 | 2.61 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.04 Other | | 0.2149 | | | 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: 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 = 202 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801617 -3026.24 -3026.24 -5966.1203 3567.4731 -4718.3911 -16747.443 -3026.24 0 801700 -3026.3051 -3026.3051 -1771.5128 -924.52976 -3277.8428 -1112.1657 -3026.3051 0 801800 -3026.3062 -3026.3062 -73.469058 -49.638112 -53.385198 -117.38386 -3026.3062 0 801900 -3026.3062 -3026.3062 -39.644494 -54.225684 -13.646123 -51.061675 -3026.3062 0 802000 -3026.3062 -3026.3062 1.8241457 -9.2506739 8.5507084 6.1724027 -3026.3062 0 802100 -3026.3062 -3026.3062 0.2030854 0.51538141 -0.064002315 0.1578771 -3026.3062 0 802200 -3026.3062 -3026.3062 -0.0012302913 0.010343729 -0.0063708153 -0.0076637879 -3026.3062 0 802300 -3026.3062 -3026.3062 -0.00016706353 -0.00033781291 -0.0011140707 0.00095069301 -3026.3062 0 802325 -3026.3062 -3026.3062 0.0001906351 -0.0004693049 4.7604256e-05 0.00099360596 -3026.3062 0 Loop time of 1.90587 on 1 procs for 708 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 = -3026.2400237 -3026.30617881 -3026.30617881 Force two-norm initial, final = 17.5561 1.0718e-06 Force max component initial, final = 15.8931 9.42959e-07 Final line search alpha, max atom move = 1 9.42959e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.39 | 1.39 | 1.39 | 0.0 | 72.93 Neigh | 0.2731 | 0.2731 | 0.2731 | 0.0 | 14.33 Comm | 0.07303 | 0.07303 | 0.07303 | 0.0 | 3.83 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.04 Other | | 0.1687 | | | 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: 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 = 208 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802325 -3027.4703 -3027.4703 -6139.5782 4459.6562 -5461.2495 -17417.141 -3027.4703 0 802400 -3027.5417 -3027.5417 22.725064 186.18197 -84.647185 -33.35959 -3027.5417 0 802500 -3027.5437 -3027.5437 -4.0070718 2.673304 -18.567245 3.8727252 -3027.5437 0 802600 -3027.5438 -3027.5438 27.559557 30.536691 25.703004 26.438976 -3027.5438 0 802700 -3027.5438 -3027.5438 7.2864327 9.5920658 -6.3050269 18.572259 -3027.5438 0 802800 -3027.5438 -3027.5438 -0.89452201 -1.1473517 -0.65274104 -0.88347329 -3027.5438 0 802900 -3027.5438 -3027.5438 -0.092340567 -0.14468356 -0.10224932 -0.030088822 -3027.5438 0 803000 -3027.5438 -3027.5438 -0.018078381 -0.15719681 0.01623404 0.08672763 -3027.5438 0 803022 -3027.5438 -3027.5438 -0.10338072 -0.063366951 -0.12745958 -0.11931564 -3027.5438 0 Loop time of 2.44659 on 1 procs for 697 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 = -3027.47030182 -3027.54376716 -3027.54376716 Force two-norm initial, final = 18.5632 0.000200869 Force max component initial, final = 16.524 0.0001209 Final line search alpha, max atom move = 1 0.0001209 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7251 | 1.7251 | 1.7251 | 0.0 | 70.51 Neigh | 0.43693 | 0.43693 | 0.43693 | 0.0 | 17.86 Comm | 0.089198 | 0.089198 | 0.089198 | 0.0 | 3.65 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.04 Other | | 0.1942 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 803022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803022 -3028.6277 -3028.6277 -5752.2407 5150.8558 -6085.845 -16321.733 -3028.6277 0 803100 -3028.6902 -3028.6902 -162.48278 -328.79166 -94.197094 -64.459579 -3028.6902 0 803200 -3028.6918 -3028.6918 -7.6977734 10.665725 -20.30598 -13.453065 -3028.6918 0 803300 -3028.6918 -3028.6918 -2.2813006 -34.371794 -3.1188016 30.646694 -3028.6918 0 803400 -3028.6918 -3028.6918 1.9486919 2.6270768 1.0092709 2.209728 -3028.6918 0 803500 -3028.6918 -3028.6918 -1.178117 1.462633 -2.9258988 -2.0710853 -3028.6918 0 803600 -3028.6918 -3028.6918 -1.0544805 -0.36879282 -2.0308063 -0.76384238 -3028.6918 0 803700 -3028.6918 -3028.6918 0.2138986 0.40244324 0.10876307 0.13048949 -3028.6918 0 803800 -3028.6918 -3028.6918 -0.014998536 -0.0096132791 -0.0058492082 -0.02953312 -3028.6918 0 803900 -3028.6918 -3028.6918 0.00028302196 -0.00012523407 0.00030726028 0.00066703968 -3028.6918 0 803954 -3028.6918 -3028.6918 -2.8423381e-06 -3.0793884e-06 -2.9170672e-06 -2.5305588e-06 -3028.6918 0 Loop time of 2.69074 on 1 procs for 932 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 = -3028.6276795 -3028.69178651 -3028.69178651 Force two-norm initial, final = 17.891 5.66874e-09 Force max component initial, final = 15.4804 2.91935e-09 Final line search alpha, max atom move = 1 2.91935e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9923 | 1.9923 | 1.9923 | 0.0 | 74.04 Neigh | 0.29889 | 0.29889 | 0.29889 | 0.0 | 11.11 Comm | 0.091271 | 0.091271 | 0.091271 | 0.0 | 3.39 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.04 Other | | 0.3069 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803954 -3029.4842 -3029.4842 -4063.6038 5865.0858 -6356.2307 -11699.666 -3029.4842 0 804000 -3029.5167 -3029.5167 -224.47033 -29.174434 -363.19534 -281.04122 -3029.5167 0 804100 -3029.5184 -3029.5184 131.45846 111.07951 348.63736 -65.341503 -3029.5184 0 804200 -3029.5185 -3029.5185 -13.993868 -13.129855 -68.628239 39.77649 -3029.5185 0 804300 -3029.5185 -3029.5185 17.27456 66.694839 5.8817961 -20.752956 -3029.5185 0 804400 -3029.5185 -3029.5185 -0.46413817 0.63747501 1.383482 -3.4133715 -3029.5185 0 804500 -3029.5185 -3029.5185 1.0415337 -1.581716 0.71264718 3.9936699 -3029.5185 0 804600 -3029.5185 -3029.5185 0.55965718 0.86912924 -0.20499861 1.0148409 -3029.5185 0 804700 -3029.5185 -3029.5185 -0.0058088684 0.0019655063 -0.013620413 -0.0057716983 -3029.5185 0 804800 -3029.5185 -3029.5185 -2.6846819e-06 2.811775e-05 7.0944515e-06 -4.3266247e-05 -3029.5185 0 804883 -3029.5185 -3029.5185 -2.0660501e-08 -4.90848e-09 -5.3695619e-08 -3.377404e-09 -3029.5185 0 Loop time of 2.77051 on 1 procs for 929 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 = -3029.48415636 -3029.51849241 -3029.51849241 Force two-norm initial, final = 14.2418 1.74366e-10 Force max component initial, final = 11.0937 5.09142e-11 Final line search alpha, max atom move = 1 5.09142e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0486 | 2.0486 | 2.0486 | 0.0 | 73.94 Neigh | 0.34417 | 0.34417 | 0.34417 | 0.0 | 12.42 Comm | 0.086471 | 0.086471 | 0.086471 | 0.0 | 3.12 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.04 Other | | 0.29 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 804883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804883 -3029.7523 -3029.7523 -1030.0739 6369.1875 -6115.5985 -3343.8107 -3029.7523 0 804900 -3029.756 -3029.756 -343.92679 -161.47916 -470.45885 -399.84235 -3029.756 0 805000 -3029.7564 -3029.7564 -42.83335 -6.8573084 -3.9352963 -117.70745 -3029.7564 0 805100 -3029.7564 -3029.7564 4.0749239 2.9612973 3.8130747 5.4503996 -3029.7564 0 805200 -3029.7564 -3029.7564 -0.35488449 -0.46579855 -0.11556457 -0.48329036 -3029.7564 0 805300 -3029.7564 -3029.7564 -0.069092537 -0.11099791 -0.084349417 -0.011930287 -3029.7564 0 805400 -3029.7564 -3029.7564 -0.0012522939 -0.0038839404 0.00023343136 -0.00010637282 -3029.7564 0 805494 -3029.7564 -3029.7564 -1.3150231e-05 -1.7932079e-05 -1.9305437e-05 -2.2131766e-06 -3029.7564 0 Loop time of 1.37502 on 1 procs for 611 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 = -3029.75228629 -3029.75644501 -3029.75644501 Force two-norm initial, final = 9.01722 2.58064e-08 Force max component initial, final = 6.03827 1.8305e-08 Final line search alpha, max atom move = 1 1.8305e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 74.52 Neigh | 0.17943 | 0.17943 | 0.17943 | 0.0 | 13.05 Comm | 0.05741 | 0.05741 | 0.05741 | 0.0 | 4.18 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.05 Other | | 0.1127 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805494 -3029.1957 -3029.1957 2967.7679 6342.414 -5311.7344 7872.6241 -3029.1957 0 805500 -3029.2059 -3029.2059 1059.0295 3087.9532 -703.01357 792.14887 -3029.2059 0 805600 -3029.2104 -3029.2104 -48.776391 -87.190724 23.372858 -82.511306 -3029.2104 0 805700 -3029.2104 -3029.2104 3.7070393 3.0354511 10.202046 -2.1163793 -3029.2104 0 805800 -3029.2104 -3029.2104 -1.0341499 -1.3635123 -0.645758 -1.0931794 -3029.2104 0 805900 -3029.2104 -3029.2104 1.1357152 1.4927587 0.1436596 1.7707272 -3029.2104 0 806000 -3029.2104 -3029.2104 -0.018258606 -0.10936555 0.073699979 -0.019110251 -3029.2104 0 806100 -3029.2104 -3029.2104 -0.008696047 -0.021174908 0.048599934 -0.053513167 -3029.2104 0 806200 -3029.2104 -3029.2104 -0.001064569 -0.0012733023 -0.0010576198 -0.00086278484 -3029.2104 0 806297 -3029.2104 -3029.2104 2.0357457e-07 -1.8877623e-06 3.3307304e-06 -8.322444e-07 -3029.2104 0 Loop time of 2.25216 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 = -3029.1956533 -3029.21040474 -3029.21040474 Force two-norm initial, final = 11.0881 3.75203e-09 Force max component initial, final = 7.46327 3.15844e-09 Final line search alpha, max atom move = 1 3.15844e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6845 | 1.6845 | 1.6845 | 0.0 | 74.79 Neigh | 0.2684 | 0.2684 | 0.2684 | 0.0 | 11.92 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 4.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.04 Other | | 0.1943 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 128 Dangerous builds = 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 : 806297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806297 -3027.7846 -3027.7846 7415.377 5672.8581 -4007.42 20580.693 -3027.7846 0 806300 -3027.7975 -3027.7975 8578.1362 1641.7285 4089.7093 20002.971 -3027.7975 0 806400 -3027.8745 -3027.8745 -1328.6471 -2482.5141 -631.08439 -872.34292 -3027.8745 0 806500 -3027.8751 -3027.8751 11.916529 2.0302902 36.551359 -2.8320628 -3027.8751 0 806600 -3027.8752 -3027.8752 -1.2603711 7.9183774 -6.8329015 -4.8665893 -3027.8752 0 806700 -3027.8752 -3027.8752 -0.54336422 -1.5618596 6.0845625 -6.1527955 -3027.8752 0 806800 -3027.8752 -3027.8752 -2.4933601 -3.7843054 -2.673517 -1.0222579 -3027.8752 0 806840 -3027.8752 -3027.8752 0.15063498 0.1047606 0.05929888 0.28784545 -3027.8752 0 Loop time of 1.34407 on 1 procs for 543 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 = -3027.78463976 -3027.87515826 -3027.87515826 Force two-norm initial, final = 21.519 0.00037386 Force max component initial, final = 19.5129 0.00027289 Final line search alpha, max atom move = 1 0.00027289 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85725 | 0.85725 | 0.85725 | 0.0 | 63.78 Neigh | 0.33571 | 0.33571 | 0.33571 | 0.0 | 24.98 Comm | 0.050486 | 0.050486 | 0.050486 | 0.0 | 3.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.09977 | | | 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: 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 = 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 : 806840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806840 -3025.7492 -3025.7492 11159.224 4504.1879 -2539.8789 31513.362 -3025.7492 0 806900 -3025.9387 -3025.9387 -80.375387 -1561.5498 185.0477 1135.376 -3025.9387 0 807000 -3025.947 -3025.947 -446.784 -831.50268 -64.963064 -443.88625 -3025.947 0 807100 -3025.9478 -3025.9478 2.0341911 -28.455188 26.730782 7.8269797 -3025.9478 0 807200 -3025.9478 -3025.9478 34.888844 52.281912 29.408738 22.975883 -3025.9478 0 807300 -3025.9478 -3025.9478 1.3437229 2.9621812 3.5746081 -2.5056206 -3025.9478 0 807400 -3025.9478 -3025.9478 -0.34650206 -0.76596927 -0.60452667 0.33098977 -3025.9478 0 807484 -3025.9478 -3025.9478 -0.18966992 0.082221548 -0.087363227 -0.56386807 -3025.9478 0 Loop time of 1.82619 on 1 procs for 644 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 = -3025.74916536 -3025.94778955 -3025.94778955 Force two-norm initial, final = 31.7243 0.000559376 Force max component initial, final = 29.887 0.000534716 Final line search alpha, max atom move = 1 0.000534716 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1313 | 1.1313 | 1.1313 | 0.0 | 61.95 Neigh | 0.48063 | 0.48063 | 0.48063 | 0.0 | 26.32 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 3.34 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.04 Other | | 0.1524 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 286 Dangerous builds = 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 : 807484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807484 -3023.4348 -3023.4348 13154.054 2689.1283 -1374.6328 38147.667 -3023.4348 0 807500 -3023.6747 -3023.6747 329.25542 949.31731 -1154.0809 1192.5299 -3023.6747 0 807600 -3023.7127 -3023.7127 -170.79838 36.766456 -434.80557 -114.35601 -3023.7127 0 807700 -3023.7133 -3023.7133 -52.43863 -115.81357 63.483919 -104.98623 -3023.7133 0 807800 -3023.7133 -3023.7133 -3.0279903 0.7286451 -2.9201014 -6.8925146 -3023.7133 0 807900 -3023.7133 -3023.7133 -0.075238695 0.10497386 1.8506862 -2.1813761 -3023.7133 0 808000 -3023.7133 -3023.7133 0.50733478 0.72296478 0.45476536 0.34427419 -3023.7133 0 808100 -3023.7133 -3023.7133 -0.36719966 -0.30833954 0.020803582 -0.81406303 -3023.7133 0 808200 -3023.7133 -3023.7133 0.0034437979 0.0053214283 0.0017704592 0.0032395062 -3023.7133 0 808300 -3023.7133 -3023.7133 8.6446052e-07 2.6619914e-06 1.7772319e-06 -1.8458417e-06 -3023.7133 0 808322 -3023.7133 -3023.7133 1.4431762e-07 5.8329681e-07 3.0051606e-07 -4.5086002e-07 -3023.7133 0 Loop time of 2.34273 on 1 procs for 838 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 = -3023.43475686 -3023.71334945 -3023.71334945 Force two-norm initial, final = 38.0308 9.2444e-10 Force max component initial, final = 36.1949 5.53791e-10 Final line search alpha, max atom move = 1 5.53791e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7417 | 1.7417 | 1.7417 | 0.0 | 74.35 Neigh | 0.32349 | 0.32349 | 0.32349 | 0.0 | 13.81 Comm | 0.089247 | 0.089247 | 0.089247 | 0.0 | 3.81 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.187 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 808322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808322 -3021.1129 -3021.1129 13668.192 948.17789 -561.5226 40617.922 -3021.1129 0 808400 -3021.4142 -3021.4142 2857.0733 1065.4283 -6.4000007 7512.1917 -3021.4142 0 808500 -3021.4188 -3021.4188 2.264087 92.624338 -46.290336 -39.541741 -3021.4188 0 808600 -3021.4189 -3021.4189 144.72736 42.289658 157.00053 234.8919 -3021.4189 0 808700 -3021.4189 -3021.4189 17.916329 23.77151 -4.419223 34.3967 -3021.4189 0 808800 -3021.4189 -3021.4189 0.10339448 -0.50838448 0.26943594 0.54913197 -3021.4189 0 808900 -3021.4189 -3021.4189 -0.049341231 0.021908031 -0.21189617 0.041964442 -3021.4189 0 809000 -3021.4189 -3021.4189 -0.1079292 -0.11383037 -0.023575229 -0.18638199 -3021.4189 0 809100 -3021.4189 -3021.4189 0.0001256543 -0.00024148872 -0.00024035103 0.00085880264 -3021.4189 0 809128 -3021.4189 -3021.4189 0.00021596951 8.9575915e-05 0.00019651882 0.0003618138 -3021.4189 0 Loop time of 2.18334 on 1 procs for 806 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 = -3021.11293425 -3021.41890743 -3021.41890743 Force two-norm initial, final = 40.3592 6.42307e-07 Force max component initial, final = 38.5592 3.4345e-07 Final line search alpha, max atom move = 1 3.4345e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 67.61 Neigh | 0.36469 | 0.36469 | 0.36469 | 0.0 | 16.70 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 4.76 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.05 Other | | 0.2375 | | | 10.88 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: 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 = 251 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809128 -3018.9475 -3018.9475 13075.524 -324.55793 -159.80187 39710.931 -3018.9475 0 809200 -3019.2307 -3019.2307 -76.475406 196.11695 -133.76324 -291.77993 -3019.2307 0 809300 -3019.2353 -3019.2353 -3.0141135 150.2964 -243.33042 83.991673 -3019.2353 0 809400 -3019.2354 -3019.2354 -64.300633 79.614837 -60.283482 -212.23325 -3019.2354 0 809500 -3019.2354 -3019.2354 0.31218522 0.5187446 0.83318886 -0.4153778 -3019.2354 0 809600 -3019.2354 -3019.2354 -0.2790274 -0.28728765 -1.1041003 0.55430579 -3019.2354 0 809700 -3019.2354 -3019.2354 -0.064127313 -0.021604623 -0.29393844 0.12316112 -3019.2354 0 809800 -3019.2354 -3019.2354 -0.14346859 -0.25584468 -0.37788179 0.20332071 -3019.2354 0 809900 -3019.2354 -3019.2354 -0.057711186 -0.018053236 -0.059075258 -0.096005065 -3019.2354 0 810000 -3019.2354 -3019.2354 0.00057002919 9.4617354e-05 0.0004828815 0.0011325887 -3019.2354 0 810100 -3019.2354 -3019.2354 -2.135927e-05 -7.3040354e-06 -2.2007915e-05 -3.476586e-05 -3019.2354 0 810143 -3019.2354 -3019.2354 6.0765972e-05 5.0467041e-05 8.5904467e-05 4.5926408e-05 -3019.2354 0 Loop time of 3.07379 on 1 procs for 1015 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 = -3018.9474843 -3019.23537811 -3019.23537811 Force two-norm initial, final = 39.4224 1.04964e-07 Force max component initial, final = 37.72 8.16396e-08 Final line search alpha, max atom move = 1 8.16396e-08 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0763 | 2.0763 | 2.0763 | 0.0 | 67.55 Neigh | 0.55693 | 0.55693 | 0.55693 | 0.0 | 18.12 Comm | 0.089343 | 0.089343 | 0.089343 | 0.0 | 2.91 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.04 Other | | 0.3497 | | | 11.38 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 239 Dangerous builds = 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 : 810143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810143 -3017.0073 -3017.0073 12030.564 -1026.1541 161.20351 36956.643 -3017.0073 0 810200 -3017.2467 -3017.2467 783.06908 641.0291 880.18011 827.99804 -3017.2467 0 810300 -3017.2534 -3017.2534 56.970781 74.245524 -7.8446598 104.51148 -3017.2534 0 810400 -3017.2536 -3017.2536 -13.38685 -57.332909 1.7635467 15.408813 -3017.2536 0 810500 -3017.2536 -3017.2536 1.0887855 2.9293814 -1.1999613 1.5369363 -3017.2536 0 810600 -3017.2536 -3017.2536 -0.81372137 -1.2262202 0.73715832 -1.9521022 -3017.2536 0 810700 -3017.2536 -3017.2536 -0.63804294 -1.9054405 0.2285443 -0.23723267 -3017.2536 0 810800 -3017.2536 -3017.2536 -0.32019197 -0.91690131 -0.23699194 0.19331735 -3017.2536 0 810900 -3017.2536 -3017.2536 0.15774223 0.05375007 0.31881262 0.10066399 -3017.2536 0 811000 -3017.2536 -3017.2536 -0.0035412572 -0.0028288508 0.01411163 -0.021906551 -3017.2536 0 811100 -3017.2536 -3017.2536 -0.00014134313 0.036114715 -0.041842741 0.0053039964 -3017.2536 0 811200 -3017.2536 -3017.2536 -0.0099475902 -0.010186482 -0.008250146 -0.011406143 -3017.2536 0 811300 -3017.2536 -3017.2536 -1.3592317e-05 -1.721799e-05 -1.2947397e-05 -1.0611564e-05 -3017.2536 0 811400 -3017.2536 -3017.2536 5.8324998e-07 4.9964373e-07 6.6764806e-07 5.8245814e-07 -3017.2536 0 811441 -3017.2536 -3017.2536 5.8609673e-07 1.2693724e-06 -2.6745631e-07 7.5637406e-07 -3017.2536 0 Loop time of 3.81766 on 1 procs for 1298 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 = -3017.00728761 -3017.25360447 -3017.25360447 Force two-norm initial, final = 36.6658 1.44293e-09 Force max component initial, final = 35.124 1.2072e-09 Final line search alpha, max atom move = 1 1.2072e-09 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7694 | 2.7694 | 2.7694 | 0.0 | 72.54 Neigh | 0.60865 | 0.60865 | 0.60865 | 0.0 | 15.94 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 3.34 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.01 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.04 Other | | 0.31 | | | 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 259 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 : 811441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811441 -3016.8646 -3016.8646 2193.1327 534.98354 -639.76818 6684.1829 -3016.8646 0 811500 -3016.8732 -3016.8732 108.80537 -125.79335 -3.8594837 456.06894 -3016.8732 0 811600 -3016.8735 -3016.8735 16.010071 0.77108455 57.805668 -10.546538 -3016.8735 0 811700 -3016.8735 -3016.8735 5.9966613 4.6715903 0.891289 12.427105 -3016.8735 0 811800 -3016.8735 -3016.8735 0.33960042 0.57594253 -0.21874324 0.66160198 -3016.8735 0 811900 -3016.8735 -3016.8735 -0.50453989 -1.3822429 -0.076920602 -0.054456199 -3016.8735 0 812000 -3016.8735 -3016.8735 -0.15066219 -0.095898523 -0.069929904 -0.28615815 -3016.8735 0 812100 -3016.8735 -3016.8735 -0.28275756 -0.19438976 -0.2527984 -0.40108452 -3016.8735 0 812200 -3016.8735 -3016.8735 0.0050149569 -0.0089003744 0.023043626 0.00090161884 -3016.8735 0 812300 -3016.8735 -3016.8735 0.00046320579 0.00064622011 0.00051490093 0.00022849634 -3016.8735 0 812400 -3016.8735 -3016.8735 -5.523823e-07 1.3139197e-06 -3.7801887e-06 8.091221e-07 -3016.8735 0 812401 -3016.8735 -3016.8735 4.0947975e-08 4.65871e-07 1.7861083e-07 -5.2163791e-07 -3016.8735 0 Loop time of 2.73365 on 1 procs for 960 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 = -3016.8645743 -3016.87351993 -3016.87351993 Force two-norm initial, final = 6.67072 9.49747e-10 Force max component initial, final = 6.35621 4.96041e-10 Final line search alpha, max atom move = 1 4.96041e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0414 | 2.0414 | 2.0414 | 0.0 | 74.68 Neigh | 0.33176 | 0.33176 | 0.33176 | 0.0 | 12.14 Comm | 0.090944 | 0.090944 | 0.090944 | 0.0 | 3.33 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.04 Other | | 0.268 | | | 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 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 : 812401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812401 -3014.9398 -3014.9398 10736.999 -1222.9216 149.97413 33283.944 -3014.9398 0 812500 -3015.1366 -3015.1366 -673.43549 -421.66973 -919.933 -678.70374 -3015.1366 0 812600 -3015.1381 -3015.1381 12.221684 32.850194 -38.906959 42.721816 -3015.1381 0 812700 -3015.1381 -3015.1381 -14.401799 -5.7956456 -20.844477 -16.565274 -3015.1381 0 812800 -3015.1381 -3015.1381 -18.076834 0.21725493 -19.798139 -34.649616 -3015.1381 0 812900 -3015.1381 -3015.1381 -2.1603059 -1.8170445 -2.8477246 -1.8161487 -3015.1381 0 813000 -3015.1381 -3015.1381 0.35478009 -0.30138083 0.19597335 1.1697477 -3015.1381 0 813100 -3015.1381 -3015.1381 0.60465183 0.38587898 1.0492696 0.3788069 -3015.1381 0 813200 -3015.1381 -3015.1381 -0.097956504 -0.075106299 -0.085923915 -0.1328393 -3015.1381 0 813279 -3015.1381 -3015.1381 0.020572551 0.043545307 0.025420262 -0.0072479157 -3015.1381 0 Loop time of 2.81453 on 1 procs for 878 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 = -3014.93983186 -3015.1380941 -3015.1380941 Force two-norm initial, final = 32.9976 5.79681e-05 Force max component initial, final = 31.6544 4.14373e-05 Final line search alpha, max atom move = 1 4.14373e-05 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9509 | 1.9509 | 1.9509 | 0.0 | 69.31 Neigh | 0.42329 | 0.42329 | 0.42329 | 0.0 | 15.04 Comm | 0.14614 | 0.14614 | 0.14614 | 0.0 | 5.19 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.04 Other | | 0.2928 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 235 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 : 813279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813279 -3013.5177 -3013.5177 8999.0481 -1652.7497 177.57327 28472.321 -3013.5177 0 813300 -3013.6498 -3013.6498 278.43144 906.01794 627.37291 -698.09653 -3013.6498 0 813400 -3013.6638 -3013.6638 24.130656 -213.48278 283.59482 2.2799277 -3013.6638 0 813500 -3013.6644 -3013.6644 -21.759782 -35.630212 -38.15423 8.5050954 -3013.6644 0 813600 -3013.6644 -3013.6644 -6.2689939 -4.6721576 -8.1565553 -5.9782687 -3013.6644 0 813700 -3013.6644 -3013.6644 -10.178966 4.001271 -18.210099 -16.32807 -3013.6644 0 813800 -3013.6644 -3013.6644 1.1523907 -0.27829997 1.1739419 2.56153 -3013.6644 0 813900 -3013.6644 -3013.6644 -0.037106336 0.024692905 -0.043371551 -0.092640363 -3013.6644 0 814000 -3013.6644 -3013.6644 -0.011455066 -0.015049101 -0.0068329968 -0.012483101 -3013.6644 0 814100 -3013.6644 -3013.6644 -4.1250844e-07 3.9806895e-07 -3.2171127e-06 1.5815184e-06 -3013.6644 0 814166 -3013.6644 -3013.6644 -6.0811712e-08 6.5223365e-08 -1.0386039e-07 -1.4379811e-07 -3013.6644 0 Loop time of 2.81171 on 1 procs for 887 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 = -3013.51766475 -3013.66441513 -3013.66441513 Force two-norm initial, final = 28.2486 3.18067e-10 Force max component initial, final = 27.0922 1.36827e-10 Final line search alpha, max atom move = 1 1.36827e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 68.45 Neigh | 0.46317 | 0.46317 | 0.46317 | 0.0 | 16.47 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 4.74 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.04 Other | | 0.2891 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 814166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814166 -3012.3428 -3012.3428 7443.5165 -1703.5782 302.93879 23731.189 -3012.3428 0 814200 -3012.4386 -3012.4386 -682.27772 478.90811 -1809.4567 -716.2846 -3012.4386 0 814300 -3012.4455 -3012.4455 121.56299 -253.12347 -104.86043 722.67288 -3012.4455 0 814400 -3012.4458 -3012.4458 -93.6273 -66.213843 -53.534867 -161.13319 -3012.4458 0 814500 -3012.4458 -3012.4458 3.0694104 6.2171526 8.8805408 -5.8894623 -3012.4458 0 814600 -3012.4458 -3012.4458 0.76316775 -3.0403104 3.0345317 2.295282 -3012.4458 0 814700 -3012.4458 -3012.4458 0.020395506 -0.032551646 0.043243963 0.050494203 -3012.4458 0 814800 -3012.4458 -3012.4458 0.0041747007 0.0084284417 -0.0048231463 0.0089188067 -3012.4458 0 814900 -3012.4458 -3012.4458 -0.0029135791 -0.0036922638 -0.0022428435 -0.0028056298 -3012.4458 0 814983 -3012.4458 -3012.4458 -1.7621315e-06 -3.7358665e-06 -2.4907651e-06 9.4023713e-07 -3012.4458 0 Loop time of 2.22513 on 1 procs for 817 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 = -3012.3428161 -3012.4457756 -3012.4457756 Force two-norm initial, final = 23.5562 4.38195e-09 Force max component initial, final = 22.5909 3.55787e-09 Final line search alpha, max atom move = 1 3.55787e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5709 | 1.5709 | 1.5709 | 0.0 | 70.60 Neigh | 0.36866 | 0.36866 | 0.36866 | 0.0 | 16.57 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 5.59 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.04 Other | | 0.1602 | | | 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: 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 = 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 : 814983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814983 -3011.4037 -3011.4037 5950.0447 -1470.5884 243.4129 19077.31 -3011.4037 0 815000 -3011.4615 -3011.4615 -33.910487 -763.25421 378.12456 283.39819 -3011.4615 0 815100 -3011.4707 -3011.4707 25.392068 98.621056 -58.308313 35.863461 -3011.4707 0 815200 -3011.471 -3011.471 7.9044088 8.0245619 12.58852 3.1001445 -3011.471 0 815300 -3011.471 -3011.471 -7.0067694 -10.764121 -6.0583002 -4.1978866 -3011.471 0 815400 -3011.471 -3011.471 -0.012836592 0.062584161 -0.097522541 -0.0035713952 -3011.471 0 815451 -3011.471 -3011.471 0.025100616 0.34594097 -0.1503838 -0.12025532 -3011.471 0 Loop time of 1.17724 on 1 procs for 468 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 = -3011.40373442 -3011.4710127 -3011.4710127 Force two-norm initial, final = 18.9358 0.000400128 Force max component initial, final = 18.1676 0.000329558 Final line search alpha, max atom move = 1 0.000329558 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82623 | 0.82623 | 0.82623 | 0.0 | 70.18 Neigh | 0.16013 | 0.16013 | 0.16013 | 0.0 | 13.60 Comm | 0.09683 | 0.09683 | 0.09683 | 0.0 | 8.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.09339 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815451 -3010.6897 -3010.6897 4425.3537 -1419.129 247.45002 14447.74 -3010.6897 0 815500 -3010.7266 -3010.7266 183.70406 276.39562 89.180124 185.53643 -3010.7266 0 815600 -3010.7289 -3010.7289 60.636379 27.13192 94.383968 60.393249 -3010.7289 0 815700 -3010.729 -3010.729 29.959196 60.194816 71.922688 -42.239915 -3010.729 0 815800 -3010.729 -3010.729 3.2938631 0.60218279 3.6239464 5.6554602 -3010.729 0 815900 -3010.729 -3010.729 0.392676 -0.34437531 0.89573659 0.62666671 -3010.729 0 816000 -3010.729 -3010.729 0.16181051 0.3416783 -0.097221776 0.24097502 -3010.729 0 816100 -3010.729 -3010.729 0.0076407131 0.0089538204 0.0040781185 0.0098902002 -3010.729 0 816200 -3010.729 -3010.729 -0.00091335237 -0.00070198045 -0.00077192986 -0.0012661468 -3010.729 0 816300 -3010.729 -3010.729 2.2602087e-08 1.3026535e-06 -1.0370659e-06 -1.9778136e-07 -3010.729 0 816322 -3010.729 -3010.729 1.5989369e-08 1.1109639e-07 1.7557743e-09 -6.4884052e-08 -3010.729 0 Loop time of 2.66939 on 1 procs for 871 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 = -3010.68966297 -3010.72901027 -3010.72901027 Force two-norm initial, final = 14.3672 3.26343e-10 Force max component initial, final = 13.7631 1.0586e-10 Final line search alpha, max atom move = 1 1.0586e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9263 | 1.9263 | 1.9263 | 0.0 | 72.16 Neigh | 0.35579 | 0.35579 | 0.35579 | 0.0 | 13.33 Comm | 0.096596 | 0.096596 | 0.096596 | 0.0 | 3.62 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.04 Other | | 0.2894 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 816322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816322 -3010.1906 -3010.1906 3050.6236 -956.61425 16.731459 10091.754 -3010.1906 0 816400 -3010.2097 -3010.2097 63.362036 322.57696 -50.713768 -81.777085 -3010.2097 0 816500 -3010.21 -3010.21 22.918113 46.705197 15.458253 6.5908896 -3010.21 0 816600 -3010.21 -3010.21 2.1661922 3.4992847 1.6362473 1.3630445 -3010.21 0 816700 -3010.21 -3010.21 -1.3992357 -0.94622547 -5.7275619 2.4760803 -3010.21 0 816800 -3010.21 -3010.21 -0.02802196 -0.14534486 0.041277012 0.020001969 -3010.21 0 816900 -3010.21 -3010.21 -0.010452229 0.05295982 -0.038899751 -0.045416757 -3010.21 0 817000 -3010.21 -3010.21 -0.00070108388 -0.0025420585 0.00017355456 0.00026525233 -3010.21 0 817100 -3010.21 -3010.21 1.8212623e-06 -1.2811347e-05 1.4652022e-05 3.6231121e-06 -3010.21 0 817185 -3010.21 -3010.21 -1.9806109e-07 -4.3546299e-07 -2.8733678e-08 -1.2998662e-07 -3010.21 0 Loop time of 3.09199 on 1 procs for 863 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.19057024 -3010.21001529 -3010.21001529 Force two-norm initial, final = 10.028 4.52343e-10 Force max component initial, final = 9.61586 4.15004e-10 Final line search alpha, max atom move = 1 4.15004e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2565 | 2.2565 | 2.2565 | 0.0 | 72.98 Neigh | 0.41772 | 0.41772 | 0.41772 | 0.0 | 13.51 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 3.52 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.03 Other | | 0.3078 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 817185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817185 -3009.8984 -3009.8984 1792.7981 -532.97772 78.693554 5832.6786 -3009.8984 0 817200 -3009.904 -3009.904 -251.28959 2102.0965 -1342.7671 -1513.1982 -3009.904 0 817300 -3009.9051 -3009.9051 -209.73634 -299.65443 -156.4267 -173.12791 -3009.9051 0 817400 -3009.9051 -3009.9051 -0.86446048 -0.090149736 -1.2065781 -1.2966536 -3009.9051 0 817500 -3009.9051 -3009.9051 -1.1344416 -7.4304371 0.11698802 3.9101242 -3009.9051 0 817600 -3009.9051 -3009.9051 1.7272697 2.4148229 1.0035328 1.7634535 -3009.9051 0 817700 -3009.9051 -3009.9051 0.0081457193 -0.083123781 0.019069189 0.088491749 -3009.9051 0 817800 -3009.9051 -3009.9051 4.1697761e-05 -1.550496e-05 0.00040155346 -0.00026095522 -3009.9051 0 817900 -3009.9051 -3009.9051 4.9876844e-06 0.00010100086 -8.2531386e-05 -3.5064198e-06 -3009.9051 0 818000 -3009.9051 -3009.9051 1.512761e-07 2.2907606e-07 1.4360649e-07 8.1145753e-08 -3009.9051 0 818071 -3009.9051 -3009.9051 4.8814287e-09 1.935753e-09 -1.7477115e-08 3.0185648e-08 -3009.9051 0 Loop time of 1.79634 on 1 procs for 886 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 = -3009.898375 -3009.905082 -3009.905082 Force two-norm initial, final = 5.79721 5.07908e-11 Force max component initial, final = 5.55857 2.87672e-11 Final line search alpha, max atom move = 1 2.87672e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3831 | 1.3831 | 1.3831 | 0.0 | 77.00 Neigh | 0.17869 | 0.17869 | 0.17869 | 0.0 | 9.95 Comm | 0.064315 | 0.064315 | 0.064315 | 0.0 | 3.58 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.06 Other | | 0.1689 | | | 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: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 146 Dangerous builds = 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 : 818071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818071 -3009.8104 -3009.8104 633.82083 20.063215 103.85963 1777.5397 -3009.8104 0 818100 -3009.811 -3009.811 23.036801 -13.647704 26.005627 56.75248 -3009.811 0 818200 -3009.8111 -3009.8111 13.421753 42.051388 5.3458637 -7.1319923 -3009.8111 0 818300 -3009.8111 -3009.8111 -0.29404089 -0.85011526 2.1889918 -2.2209992 -3009.8111 0 818400 -3009.8111 -3009.8111 -0.32836003 -1.0201846 0.0040657866 0.031038759 -3009.8111 0 818500 -3009.8111 -3009.8111 0.096020474 0.07805267 0.11759164 0.092417114 -3009.8111 0 818600 -3009.8111 -3009.8111 6.078644e-05 7.3134249e-05 6.4940428e-05 4.4284643e-05 -3009.8111 0 818697 -3009.8111 -3009.8111 2.4446994e-07 1.5876757e-07 1.9185938e-07 3.8278288e-07 -3009.8111 0 Loop time of 1.33291 on 1 procs for 626 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 = -3009.81044802 -3009.81109922 -3009.81109922 Force two-norm initial, final = 1.76486 7.35425e-10 Force max component initial, final = 1.69418 3.64834e-10 Final line search alpha, max atom move = 1 3.64834e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 77.41 Neigh | 0.14031 | 0.14031 | 0.14031 | 0.0 | 10.53 Comm | 0.04546 | 0.04546 | 0.04546 | 0.0 | 3.41 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1145 | | | 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: 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 = 111 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 : 818697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818697 -3009.9259 -3009.9259 -642.05425 206.13239 -74.8364 -2057.4587 -3009.9259 0 818700 -3009.9261 -3009.9261 41.050837 -1468.4105 -521.74805 2113.3111 -3009.9261 0 818800 -3009.9268 -3009.9268 3.9875971 -15.951527 26.978565 0.93575275 -3009.9268 0 818900 -3009.9268 -3009.9268 2.4492032 -8.471827 0.37035904 15.449077 -3009.9268 0 819000 -3009.9268 -3009.9268 -0.73129979 -1.1912972 -0.55067401 -0.4519282 -3009.9268 0 819100 -3009.9268 -3009.9268 -0.47652924 -3.7759506 0.39554405 1.9508188 -3009.9268 0 819200 -3009.9268 -3009.9268 0.59061965 0.37029238 0.40593424 0.99563234 -3009.9268 0 819300 -3009.9268 -3009.9268 0.033651709 0.063011739 0.11270911 -0.07476572 -3009.9268 0 819400 -3009.9268 -3009.9268 -0.058271302 0.016065066 -0.08404679 -0.10683218 -3009.9268 0 819500 -3009.9268 -3009.9268 9.5297953e-05 8.7927963e-05 9.2751007e-05 0.00010521489 -3009.9268 0 819538 -3009.9268 -3009.9268 8.4474084e-08 8.1400768e-08 2.3077755e-07 -5.8756067e-08 -3009.9268 0 Loop time of 2.7334 on 1 procs for 841 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 = -3009.92593224 -3009.92683966 -3009.92683966 Force two-norm initial, final = 2.05291 7.33031e-10 Force max component initial, final = 1.96104 2.19956e-10 Final line search alpha, max atom move = 1 2.19956e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2656 | 2.2656 | 2.2656 | 0.0 | 82.89 Neigh | 0.17461 | 0.17461 | 0.17461 | 0.0 | 6.39 Comm | 0.057471 | 0.057471 | 0.057471 | 0.0 | 2.10 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.04 Other | | 0.2345 | | | 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: 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 = 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 : 819538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819538 -3010.2443 -3010.2443 -1861.615 538.82951 -89.066698 -6034.6079 -3010.2443 0 819600 -3010.2515 -3010.2515 449.63151 266.98953 1009.4479 72.457097 -3010.2515 0 819700 -3010.2517 -3010.2517 -5.4231203 -12.479748 -22.159742 18.370129 -3010.2517 0 819800 -3010.2517 -3010.2517 1.1692069 2.4312958 -0.59328956 1.6696144 -3010.2517 0 819900 -3010.2517 -3010.2517 0.088203568 -0.0050243428 0.14496129 0.12467376 -3010.2517 0 820000 -3010.2517 -3010.2517 -0.12621212 0.05804557 -0.034616592 -0.40206535 -3010.2517 0 820100 -3010.2517 -3010.2517 -0.0093805521 -0.033401277 -0.0011572835 0.0064169038 -3010.2517 0 820200 -3010.2517 -3010.2517 0.00097019362 -0.0020479718 0.0046480845 0.00031046816 -3010.2517 0 820300 -3010.2517 -3010.2517 0.0012850485 0.0018616992 9.9884673e-05 0.0018935617 -3010.2517 0 820400 -3010.2517 -3010.2517 -6.1462224e-06 -9.0269741e-07 -3.2678368e-05 1.5142398e-05 -3010.2517 0 820475 -3010.2517 -3010.2517 -6.1552653e-09 3.5463116e-08 -2.121863e-08 -3.2710282e-08 -3010.2517 0 Loop time of 2.05974 on 1 procs for 937 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 = -3010.2443029 -3010.25173786 -3010.25173786 Force two-norm initial, final = 5.99186 1.56002e-10 Force max component initial, final = 5.7516 3.3796e-11 Final line search alpha, max atom move = 1 3.3796e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 78.45 Neigh | 0.13987 | 0.13987 | 0.13987 | 0.0 | 6.79 Comm | 0.083457 | 0.083457 | 0.083457 | 0.0 | 4.05 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.05 Other | | 0.2193 | | | 10.65 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: 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 = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820475 -3010.7709 -3010.7709 -3016.8602 849.61459 -74.954138 -9825.241 -3010.7709 0 820500 -3010.7888 -3010.7888 1709.5574 3356.7621 -4.5990924 1776.5092 -3010.7888 0 820600 -3010.791 -3010.791 -125.39497 -193.03567 -120.88652 -62.262722 -3010.791 0 820700 -3010.791 -3010.791 -32.576914 -17.28285 -101.46569 21.017802 -3010.791 0 820800 -3010.791 -3010.791 -4.2615314 2.3112624 -3.3728379 -11.723019 -3010.791 0 820900 -3010.791 -3010.791 1.6451388 -0.84575092 4.8578607 0.92330662 -3010.791 0 821000 -3010.791 -3010.791 0.33209243 0.32130954 0.17233129 0.50263647 -3010.791 0 821100 -3010.791 -3010.791 0.019187089 0.041883436 0.02678171 -0.011103878 -3010.791 0 821200 -3010.791 -3010.791 0.00028417468 -0.0010968247 -0.0002540856 0.0022034343 -3010.791 0 821300 -3010.791 -3010.791 0.0001235034 0.00010849581 1.1676642e-05 0.00025033774 -3010.791 0 821351 -3010.791 -3010.791 5.9569918e-07 -6.2655112e-06 1.5475006e-05 -7.4223976e-06 -3010.791 0 Loop time of 3.06645 on 1 procs for 876 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 = -3010.77089637 -3010.79100649 -3010.79100649 Force two-norm initial, final = 9.75377 1.75872e-08 Force max component initial, final = 9.36342 1.47452e-08 Final line search alpha, max atom move = 1 1.47452e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2872 | 2.2872 | 2.2872 | 0.0 | 74.59 Neigh | 0.40753 | 0.40753 | 0.40753 | 0.0 | 13.29 Comm | 0.0808 | 0.0808 | 0.0808 | 0.0 | 2.63 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.2896 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 821351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821351 -3011.514 -3011.514 -4220.466 1114.7167 -209.46539 -13566.649 -3011.514 0 821400 -3011.551 -3011.551 -967.83009 -1517.7802 -660.68681 -725.02323 -3011.551 0 821500 -3011.5531 -3011.5531 -5.9064639 34.978229 -3.1090639 -49.588557 -3011.5531 0 821600 -3011.5531 -3011.5531 -8.6762367 -1.2431083 -12.809064 -11.976538 -3011.5531 0 821700 -3011.5531 -3011.5531 -0.57324198 0.064032435 -0.82104934 -0.96270903 -3011.5531 0 821800 -3011.5531 -3011.5531 0.51873917 -4.8570683 1.4606149 4.952671 -3011.5531 0 821891 -3011.5531 -3011.5531 -0.35665196 -0.40508262 -0.42093094 -0.24394233 -3011.5531 0 Loop time of 1.54776 on 1 procs for 540 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 = -3011.51397486 -3011.55311565 -3011.55311565 Force two-norm initial, final = 13.4664 0.000613194 Force max component initial, final = 12.9267 0.000400984 Final line search alpha, max atom move = 1 0.000400984 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 66.64 Neigh | 0.35348 | 0.35348 | 0.35348 | 0.0 | 22.84 Comm | 0.046659 | 0.046659 | 0.046659 | 0.0 | 3.01 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.04 Other | | 0.1154 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 821891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821891 -3012.4843 -3012.4843 -5324.9242 1346.7166 -188.54166 -17132.947 -3012.4843 0 821900 -3012.5283 -3012.5283 3856.9509 1435.8007 6664.6947 3470.3573 -3012.5283 0 822000 -3012.5483 -3012.5483 294.46261 -37.019362 479.14469 441.2625 -3012.5483 0 822100 -3012.5486 -3012.5486 9.1126764 -4.8740671 -8.2766883 40.488785 -3012.5486 0 822200 -3012.5486 -3012.5486 -5.7634093 -10.270823 1.3936392 -8.4130443 -3012.5486 0 822300 -3012.5486 -3012.5486 -21.978228 -23.146538 -11.581694 -31.206453 -3012.5486 0 822400 -3012.5486 -3012.5486 2.2246407 3.6867095 1.6968797 1.290333 -3012.5486 0 822500 -3012.5486 -3012.5486 0.0089404414 -0.0020529991 0.052830834 -0.02395651 -3012.5486 0 822600 -3012.5486 -3012.5486 0.0039768764 0.087400972 0.012398026 -0.087868369 -3012.5486 0 822700 -3012.5486 -3012.5486 0.00038229092 0.00095316034 0.00011546323 7.8249201e-05 -3012.5486 0 822800 -3012.5486 -3012.5486 6.1483393e-08 2.5209873e-07 -1.0839462e-07 4.0746062e-08 -3012.5486 0 822900 -3012.5486 -3012.5486 4.9112953e-08 8.1943226e-08 3.2718841e-08 3.2676791e-08 -3012.5486 0 822914 -3012.5486 -3012.5486 -6.0638853e-08 -1.5134919e-07 -1.0914648e-08 -1.9652718e-08 -3012.5486 0 Loop time of 3.56846 on 1 procs for 1023 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 = -3012.48433391 -3012.54862891 -3012.54862891 Force two-norm initial, final = 17.0114 1.51615e-10 Force max component initial, final = 16.3206 1.44123e-10 Final line search alpha, max atom move = 1 1.44123e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4601 | 2.4601 | 2.4601 | 0.0 | 68.94 Neigh | 0.61206 | 0.61206 | 0.61206 | 0.0 | 17.15 Comm | 0.14356 | 0.14356 | 0.14356 | 0.0 | 4.02 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.04 Other | | 0.351 | | | 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: 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 = 268 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822914 -3013.6927 -3013.6927 -6609.2291 1309.2642 -284.13391 -20852.818 -3013.6927 0 823000 -3013.7865 -3013.7865 -1351.649 -1204.019 -1084.7744 -1766.1537 -3013.7865 0 823100 -3013.7892 -3013.7892 -134.9133 -110.68618 -103.83669 -190.21702 -3013.7892 0 823200 -3013.7892 -3013.7892 -5.4780914 7.7977198 -3.6521241 -20.57987 -3013.7892 0 823300 -3013.7892 -3013.7892 -12.431824 -10.000254 -0.17639244 -27.118825 -3013.7892 0 823400 -3013.7892 -3013.7892 -0.058092851 -0.04894464 -0.25589522 0.13056131 -3013.7892 0 823500 -3013.7892 -3013.7892 -0.004400883 -0.0051831103 0.0018065606 -0.0098260993 -3013.7892 0 823600 -3013.7892 -3013.7892 -0.00053646561 -0.00072991076 -0.0011568211 0.000277335 -3013.7892 0 823700 -3013.7892 -3013.7892 -1.5957504e-07 6.459134e-08 -3.1853615e-07 -2.247803e-07 -3013.7892 0 823710 -3013.7892 -3013.7892 -3.101568e-06 -3.5576583e-06 -1.0821427e-06 -4.6649031e-06 -3013.7892 0 Loop time of 3.13906 on 1 procs for 796 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 = -3013.69268046 -3013.78924232 -3013.78924232 Force two-norm initial, final = 20.6804 5.69261e-09 Force max component initial, final = 19.8578 4.44231e-09 Final line search alpha, max atom move = 1 4.44231e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0682 | 2.0682 | 2.0682 | 0.0 | 65.89 Neigh | 0.54797 | 0.54797 | 0.54797 | 0.0 | 17.46 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 4.92 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.03 Other | | 0.3672 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 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 : 823710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823710 -3015.1503 -3015.1503 -7758.2038 1292.468 -240.62064 -24326.459 -3015.1503 0 823800 -3015.2837 -3015.2837 -84.114967 -234.29356 -38.871177 20.819841 -3015.2837 0 823900 -3015.2848 -3015.2848 6.9560631 36.779822 4.0076619 -19.919294 -3015.2848 0 824000 -3015.2848 -3015.2848 -0.66964557 4.1001839 -5.0085983 -1.1005223 -3015.2848 0 824100 -3015.2848 -3015.2848 9.1957293 -44.934483 4.8058962 67.715774 -3015.2848 0 824200 -3015.2848 -3015.2848 -0.41076715 -0.23105205 -0.75677135 -0.24447806 -3015.2848 0 824300 -3015.2848 -3015.2848 -0.68523621 -0.52728431 -0.7591982 -0.76922612 -3015.2848 0 824400 -3015.2848 -3015.2848 -0.064114508 0.01366385 0.047323385 -0.25333076 -3015.2848 0 824500 -3015.2848 -3015.2848 0.0023444171 0.0042437317 -0.0063933045 0.0091828241 -3015.2848 0 824600 -3015.2848 -3015.2848 0.001222311 0.0017658796 0.00058092385 0.0013201295 -3015.2848 0 824699 -3015.2848 -3015.2848 -8.7508125e-06 -9.5264976e-06 -2.3244847e-05 6.5189068e-06 -3015.2848 0 Loop time of 3.79884 on 1 procs for 989 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 = -3015.15025166 -3015.28484294 -3015.28484294 Force two-norm initial, final = 24.12 4.43111e-08 Force max component initial, final = 23.1567 2.21182e-08 Final line search alpha, max atom move = 1 2.21182e-08 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8042 | 2.8042 | 2.8042 | 0.0 | 73.82 Neigh | 0.49797 | 0.49797 | 0.49797 | 0.0 | 13.11 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 3.05 Output | 0.015907 | 0.015907 | 0.015907 | 0.0 | 0.42 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.03 Other | | 0.3637 | | | 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: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 234 Dangerous builds = 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 : 824699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824699 -3016.8638 -3016.8638 -8899.6516 1074.9484 -193.06722 -27580.836 -3016.8638 0 824700 -3016.8718 -3016.8718 4315.2951 6369.7639 5790.6138 785.50742 -3016.8718 0 824800 -3017.0397 -3017.0397 -947.55547 -3140.7085 167.88527 130.15686 -3017.0397 0 824900 -3017.0409 -3017.0409 52.761067 -32.734998 188.10903 2.9091665 -3017.0409 0 825000 -3017.0409 -3017.0409 -17.299606 -5.3104705 -66.380133 19.791786 -3017.0409 0 825100 -3017.0409 -3017.0409 8.5453412 6.8303497 9.19987 9.6058039 -3017.0409 0 825200 -3017.0409 -3017.0409 -11.586323 -11.533604 -4.0403798 -19.184986 -3017.0409 0 825300 -3017.0409 -3017.0409 -0.3979505 -0.54788103 0.036873939 -0.68284439 -3017.0409 0 825400 -3017.0409 -3017.0409 0.00040805859 0.0049437443 -0.015621411 0.011901842 -3017.0409 0 825500 -3017.0409 -3017.0409 2.0822293e-06 6.2941157e-07 0.00032242581 -0.00031680853 -3017.0409 0 825574 -3017.0409 -3017.0409 -6.0997743e-06 -7.8947879e-06 -6.448001e-06 -3.9565339e-06 -3017.0409 0 Loop time of 3.58962 on 1 procs for 875 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 = -3016.8637605 -3017.04094357 -3017.04094357 Force two-norm initial, final = 27.3411 1.10974e-08 Force max component initial, final = 26.2427 7.50734e-09 Final line search alpha, max atom move = 1 7.50734e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.507 | 2.507 | 2.507 | 0.0 | 69.84 Neigh | 0.62971 | 0.62971 | 0.62971 | 0.0 | 17.54 Comm | 0.13519 | 0.13519 | 0.13519 | 0.0 | 3.77 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.03 Other | | 0.3163 | | | 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: 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 = 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 : 825574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825574 -3018.8311 -3018.8311 -9930.3732 717.86082 16.880412 -30525.861 -3018.8311 0 825600 -3019.0281 -3019.0281 -1166.8816 -514.89324 -1483.1729 -1502.5787 -3019.0281 0 825700 -3019.051 -3019.051 -73.084787 8.0562475 -258.96984 31.659234 -3019.051 0 825800 -3019.0518 -3019.0518 16.596735 -47.791968 66.485016 31.097156 -3019.0518 0 825900 -3019.0519 -3019.0519 1.6702657 15.137336 15.613375 -25.739914 -3019.0519 0 826000 -3019.0519 -3019.0519 -13.671372 -11.858503 -17.46147 -11.694145 -3019.0519 0 826100 -3019.0519 -3019.0519 0.42628084 -1.832682 -0.54054758 3.6520721 -3019.0519 0 826200 -3019.0519 -3019.0519 0.77516136 -0.85321621 1.6744415 1.5042589 -3019.0519 0 826300 -3019.0519 -3019.0519 -0.10328578 0.052074321 -0.11259578 -0.24933588 -3019.0519 0 826400 -3019.0519 -3019.0519 -0.054842092 -0.064606576 -0.083938359 -0.015981341 -3019.0519 0 826500 -3019.0519 -3019.0519 -0.025751375 -0.0036205008 -0.045961502 -0.027672122 -3019.0519 0 826521 -3019.0519 -3019.0519 0.046908911 0.045010609 -0.01571819 0.11143431 -3019.0519 0 Loop time of 3.77671 on 1 procs for 947 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 = -3018.83109726 -3019.05188345 -3019.05188345 Force two-norm initial, final = 30.2531 0.000145516 Force max component initial, final = 29.0298 0.000105976 Final line search alpha, max atom move = 1 0.000105976 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.618 | 2.618 | 2.618 | 0.0 | 69.32 Neigh | 0.60905 | 0.60905 | 0.60905 | 0.0 | 16.13 Comm | 0.17524 | 0.17524 | 0.17524 | 0.0 | 4.64 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.03 Other | | 0.373 | | | 9.88 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: 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 = 264 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826521 -3021.0209 -3021.0209 -10883.831 -80.499666 68.832942 -32639.827 -3021.0209 0 826600 -3021.2757 -3021.2757 -569.93577 232.54383 -917.53373 -1024.8174 -3021.2757 0 826700 -3021.2801 -3021.2801 -9.4630037 -64.188862 63.683959 -27.884108 -3021.2801 0 826800 -3021.2802 -3021.2802 -27.511847 -40.716877 -57.414896 15.596232 -3021.2802 0 826900 -3021.2802 -3021.2802 -1.8001492 -0.41517541 5.4806123 -10.465884 -3021.2802 0 827000 -3021.2802 -3021.2802 0.41732584 2.1085364 -4.0288929 3.1723339 -3021.2802 0 827100 -3021.2802 -3021.2802 0.19211375 1.2172308 -0.44259527 -0.19829431 -3021.2802 0 827200 -3021.2802 -3021.2802 0.024581679 0.10666783 -0.072608254 0.039685459 -3021.2802 0 827300 -3021.2802 -3021.2802 -0.0018848986 -0.0021096137 -0.0042901708 0.00074508881 -3021.2802 0 827400 -3021.2802 -3021.2802 -5.4528779e-06 -5.0026137e-06 -6.5318041e-06 -4.8242158e-06 -3021.2802 0 827500 -3021.2802 -3021.2802 5.0764762e-08 2.5394522e-08 2.5720121e-08 1.0117964e-07 -3021.2802 0 827563 -3021.2802 -3021.2802 -6.4717359e-08 -7.5004175e-08 -1.4498837e-07 2.5840468e-08 -3021.2802 0 Loop time of 2.92121 on 1 procs for 1042 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 = -3021.02087323 -3021.28020441 -3021.28020441 Force two-norm initial, final = 32.3615 1.9534e-10 Force max component initial, final = 31.0228 1.37732e-10 Final line search alpha, max atom move = 1 1.37732e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1136 | 2.1136 | 2.1136 | 0.0 | 72.35 Neigh | 0.33522 | 0.33522 | 0.33522 | 0.0 | 11.48 Comm | 0.11031 | 0.11031 | 0.11031 | 0.0 | 3.78 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.04 Other | | 0.3605 | | | 12.34 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: 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 = 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 : 827563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827563 -3023.3635 -3023.3635 -11282.35 -1066.3349 604.34966 -33385.066 -3023.3635 0 827600 -3023.6204 -3023.6204 369.7598 310.48982 216.20912 582.58046 -3023.6204 0 827700 -3023.6409 -3023.6409 475.49841 184.51441 917.12172 324.8591 -3023.6409 0 827800 -3023.6411 -3023.6411 -36.784115 -86.059629 -61.234716 36.942 -3023.6411 0 827900 -3023.6411 -3023.6411 5.8247747 8.5890654 4.7312181 4.1540405 -3023.6411 0 828000 -3023.6411 -3023.6411 -20.360569 20.596827 -62.465815 -19.212717 -3023.6411 0 828100 -3023.6411 -3023.6411 -0.90282899 -0.76993701 -1.4973222 -0.44122778 -3023.6411 0 828200 -3023.6411 -3023.6411 -0.72277106 0.20954194 -0.43837515 -1.93948 -3023.6411 0 828300 -3023.6411 -3023.6411 -0.098615302 -0.12450539 0.067342662 -0.23868318 -3023.6411 0 828400 -3023.6411 -3023.6411 -0.043073451 -0.0032227998 -0.067556043 -0.05844151 -3023.6411 0 828500 -3023.6411 -3023.6411 -0.0016582633 0.00053620645 -0.0011067656 -0.0044042306 -3023.6411 0 828600 -3023.6411 -3023.6411 -0.0059172876 -0.0040739083 -0.0050586978 -0.0086192567 -3023.6411 0 828700 -3023.6411 -3023.6411 5.7831869e-07 5.1549791e-07 7.1453226e-07 5.049259e-07 -3023.6411 0 828742 -3023.6411 -3023.6411 -7.6878527e-08 -5.7671448e-08 -1.0748895e-07 -6.5475179e-08 -3023.6411 0 Loop time of 2.81096 on 1 procs for 1179 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 = -3023.36349561 -3023.64109544 -3023.64109544 Force two-norm initial, final = 33.1533 2.86269e-10 Force max component initial, final = 31.7121 1.02047e-10 Final line search alpha, max atom move = 1 1.02047e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0421 | 2.0421 | 2.0421 | 0.0 | 72.65 Neigh | 0.38887 | 0.38887 | 0.38887 | 0.0 | 13.83 Comm | 0.099382 | 0.099382 | 0.099382 | 0.0 | 3.54 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.05 Other | | 0.279 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 828742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828742 -3025.7153 -3025.7153 -11145.823 -2460.5335 1270.146 -32247.082 -3025.7153 0 828800 -3025.9711 -3025.9711 -176.99244 -318.67696 -343.58822 131.28786 -3025.9711 0 828900 -3025.9787 -3025.9787 -202.31088 -167.799 -167.48244 -271.6512 -3025.9787 0 829000 -3025.9788 -3025.9788 -64.526195 -147.95613 72.518568 -118.14103 -3025.9788 0 829100 -3025.9788 -3025.9788 -5.2613884 7.308758 -2.5112544 -20.581669 -3025.9788 0 829200 -3025.9788 -3025.9788 2.0019659 6.8345222 6.1367496 -6.965374 -3025.9788 0 829300 -3025.9788 -3025.9788 0.18699586 0.089660767 0.6093611 -0.13803428 -3025.9788 0 829400 -3025.9788 -3025.9788 0.031243365 0.030508445 0.031119275 0.032102374 -3025.9788 0 829500 -3025.9788 -3025.9788 0.00014203676 1.4175729e-05 -0.00010651357 0.00051844812 -3025.9788 0 829524 -3025.9788 -3025.9788 -5.6802009e-05 -5.9744267e-05 -5.8277317e-05 -5.2384442e-05 -3025.9788 0 Loop time of 2.8176 on 1 procs for 782 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 = -3025.71529882 -3025.97883137 -3025.97883137 Force two-norm initial, final = 32.1367 9.36773e-08 Force max component initial, final = 30.613 5.66787e-08 Final line search alpha, max atom move = 1 5.66787e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8611 | 1.8611 | 1.8611 | 0.0 | 66.05 Neigh | 0.55517 | 0.55517 | 0.55517 | 0.0 | 19.70 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 5.59 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Other | | 0.2427 | | | 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: 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 = 256 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 : 829524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829524 -3027.852 -3027.852 -9964.4762 -4020.2553 2480.8344 -28354.008 -3027.852 0 829600 -3028.0512 -3028.0512 678.35509 -187.41269 568.35583 1654.1221 -3028.0512 0 829700 -3028.0551 -3028.0551 -22.203081 -61.319885 -18.538793 13.249434 -3028.0551 0 829800 -3028.0552 -3028.0552 -115.03712 -173.5169 -86.825323 -84.769147 -3028.0552 0 829900 -3028.0552 -3028.0552 -3.0976403 -1.619353 -4.521985 -3.151583 -3028.0552 0 830000 -3028.0552 -3028.0552 2.9337209 3.9785111 2.2372958 2.5853557 -3028.0552 0 830100 -3028.0552 -3028.0552 0.95277669 1.1354984 1.0385921 0.68423954 -3028.0552 0 830200 -3028.0552 -3028.0552 0.0027096886 0.0044008223 -0.0001981937 0.0039264373 -3028.0552 0 830300 -3028.0552 -3028.0552 -9.4966864e-08 4.1111617e-07 -4.5910128e-07 -2.3691549e-07 -3028.0552 0 830319 -3028.0552 -3028.0552 1.0567364e-07 2.5695497e-07 -2.7031696e-08 8.7097657e-08 -3028.0552 0 Loop time of 2.14122 on 1 procs for 795 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 = -3027.85200844 -3028.05517323 -3028.05517323 Force two-norm initial, final = 28.5313 3.15806e-10 Force max component initial, final = 26.902 2.43666e-10 Final line search alpha, max atom move = 1 2.43666e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.417 | 1.417 | 1.417 | 0.0 | 66.18 Neigh | 0.45461 | 0.45461 | 0.45461 | 0.0 | 21.23 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 4.71 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.1677 | | | 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: 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 = 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 : 830319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830319 -3029.4727 -3029.4727 -7327.993 -5459.8779 4088.0498 -20612.151 -3029.4727 0 830400 -3029.5799 -3029.5799 -1129.0659 -1326.0485 -898.73503 -1162.4142 -3029.5799 0 830500 -3029.581 -3029.581 27.189212 -83.399286 157.67817 7.2887471 -3029.581 0 830600 -3029.581 -3029.581 -4.1530385 -3.9078608 -9.9426626 1.391408 -3029.581 0 830700 -3029.581 -3029.581 -10.224157 -10.205544 -8.4811884 -11.985739 -3029.581 0 830800 -3029.581 -3029.581 -3.1859932 8.4576162 5.3581461 -23.373742 -3029.581 0 830900 -3029.581 -3029.581 0.24432454 0.2785685 0.32477248 0.12963263 -3029.581 0 830959 -3029.581 -3029.581 -0.016643122 0.037362192 0.076114705 -0.16340626 -3029.581 0 Loop time of 1.49329 on 1 procs for 640 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 = -3029.47270718 -3029.58104504 -3029.58104504 Force two-norm initial, final = 21.5169 0.000177577 Force max component initial, final = 19.5473 0.000154978 Final line search alpha, max atom move = 1 0.000154978 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92825 | 0.92825 | 0.92825 | 0.0 | 62.16 Neigh | 0.34618 | 0.34618 | 0.34618 | 0.0 | 23.18 Comm | 0.0564 | 0.0564 | 0.0564 | 0.0 | 3.78 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.05 Other | | 0.1616 | | | 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: 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 = 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 : 830959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830959 -3030.3099 -3030.3099 -4134.2256 -7050.2882 5621.1176 -10973.506 -3030.3099 0 831000 -3030.336 -3030.336 -1542.4778 -396.25274 -1714.8209 -2516.3597 -3030.336 0 831100 -3030.338 -3030.338 -8.8696941 90.202566 -108.34591 -8.4657354 -3030.338 0 831200 -3030.3381 -3030.3381 6.6487283 -13.557555 34.449233 -0.94549304 -3030.3381 0 831300 -3030.3381 -3030.3381 0.68240252 -8.9729948 2.0039768 9.0162256 -3030.3381 0 831400 -3030.3381 -3030.3381 0.13136444 0.68781666 0.2219448 -0.51566813 -3030.3381 0 831493 -3030.3381 -3030.3381 -0.63608447 -0.082368914 -1.3133777 -0.51250678 -3030.3381 0 Loop time of 1.86424 on 1 procs for 534 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 = -3030.30993024 -3030.33805892 -3030.33805892 Force two-norm initial, final = 13.8335 0.00135355 Force max component initial, final = 10.4032 0.00124466 Final line search alpha, max atom move = 1 0.00124466 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1391 | 1.1391 | 1.1391 | 0.0 | 61.10 Neigh | 0.40733 | 0.40733 | 0.40733 | 0.0 | 21.85 Comm | 0.078156 | 0.078156 | 0.078156 | 0.0 | 4.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.03 Other | | 0.2389 | | | 12.82 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: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 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 : 831493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831493 -3030.2913 -3030.2913 174.82234 -7287.164 6957.2762 854.35486 -3030.2913 0 831500 -3030.2928 -3030.2928 17.652978 156.63529 67.759905 -171.43626 -3030.2928 0 831600 -3030.2929 -3030.2929 2.5096314 8.208826 1.5473351 -2.2272669 -3030.2929 0 831700 -3030.2929 -3030.2929 0.23450498 0.87358652 0.98059312 -1.1506647 -3030.2929 0 831800 -3030.2929 -3030.2929 -0.066923215 -0.90689231 0.95740739 -0.25128472 -3030.2929 0 831900 -3030.2929 -3030.2929 0.015269912 0.063086768 0.0012868572 -0.018563889 -3030.2929 0 832000 -3030.2929 -3030.2929 -0.0001364389 0.00010301341 -1.7655594e-05 -0.00049467451 -3030.2929 0 832100 -3030.2929 -3030.2929 -4.0103635e-05 -8.0303226e-05 0.00013084041 -0.00017084809 -3030.2929 0 832200 -3030.2929 -3030.2929 -2.4860863e-07 -1.1945611e-06 5.266893e-07 -7.7954121e-08 -3030.2929 0 832250 -3030.2929 -3030.2929 -3.6660846e-07 -7.8037254e-07 -5.548992e-07 2.3544635e-07 -3030.2929 0 Loop time of 1.78101 on 1 procs for 757 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 = -3030.2912755 -3030.29290629 -3030.29290629 Force two-norm initial, final = 9.58756 9.44939e-10 Force max component initial, final = 6.90722 7.39854e-10 Final line search alpha, max atom move = 1 7.39854e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4078 | 1.4078 | 1.4078 | 0.0 | 79.05 Neigh | 0.13433 | 0.13433 | 0.13433 | 0.0 | 7.54 Comm | 0.059234 | 0.059234 | 0.059234 | 0.0 | 3.33 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.05 Other | | 0.1784 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 832250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832250 -3029.5895 -3029.5895 3590.7093 -7039.1008 7599.8398 10211.389 -3029.5895 0 832300 -3029.613 -3029.613 -723.49088 -649.78633 -88.305997 -1432.3803 -3029.613 0 832400 -3029.6144 -3029.6144 23.447047 -79.660199 -14.136514 164.13785 -3029.6144 0 832500 -3029.6144 -3029.6144 -27.00621 -31.171925 -28.92246 -20.924243 -3029.6144 0 832600 -3029.6144 -3029.6144 4.8020584 7.0870711 3.2659288 4.0531755 -3029.6144 0 832700 -3029.6144 -3029.6144 0.30504209 0.07494779 0.044859754 0.79531872 -3029.6144 0 832800 -3029.6144 -3029.6144 0.3524466 0.17860347 1.0405536 -0.16181723 -3029.6144 0 832900 -3029.6144 -3029.6144 0.18752013 0.61012878 -0.044081024 -0.0034873626 -3029.6144 0 833000 -3029.6144 -3029.6144 -0.069871202 -0.064652959 -0.22658924 0.081628597 -3029.6144 0 833033 -3029.6144 -3029.6144 0.0070562337 -0.0048343521 -0.0071457853 0.033148838 -3029.6144 0 Loop time of 2.77326 on 1 procs for 783 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.58951171 -3029.61437745 -3029.61437745 Force two-norm initial, final = 14.1366 3.30088e-05 Force max component initial, final = 9.67905 3.14192e-05 Final line search alpha, max atom move = 1 3.14192e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9857 | 1.9857 | 1.9857 | 0.0 | 71.60 Neigh | 0.35077 | 0.35077 | 0.35077 | 0.0 | 12.65 Comm | 0.11599 | 0.11599 | 0.11599 | 0.0 | 4.18 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.03 Other | | 0.3197 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 833033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833033 -3028.5097 -3028.5097 5795.9319 -6274.217 7564.3248 16097.688 -3028.5097 0 833100 -3028.565 -3028.565 102.61471 833.03364 -402.38429 -122.80521 -3028.565 0 833200 -3028.5666 -3028.5666 39.121968 29.761912 103.67322 -16.06923 -3028.5666 0 833300 -3028.5666 -3028.5666 -4.3756756 3.5558446 -8.5273949 -8.1554764 -3028.5666 0 833400 -3028.5666 -3028.5666 -18.06955 -3.0138995 -20.651486 -30.543265 -3028.5666 0 833500 -3028.5666 -3028.5666 0.21789013 1.0031765 -0.04433222 -0.30517392 -3028.5666 0 833600 -3028.5666 -3028.5666 -0.19164251 -0.071901139 -0.21255826 -0.29046812 -3028.5666 0 833700 -3028.5666 -3028.5666 -0.00046148544 -0.00099355641 -0.00014386829 -0.00024703163 -3028.5666 0 833773 -3028.5666 -3028.5666 0.0035313297 0.0038313682 0.0036583738 0.0031042471 -3028.5666 0 Loop time of 2.0311 on 1 procs for 740 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 = -3028.50972869 -3028.56657343 -3028.56657343 Force two-norm initial, final = 18.5316 8.22894e-06 Force max component initial, final = 15.2606 3.63373e-06 Final line search alpha, max atom move = 1 3.63373e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 73.18 Neigh | 0.24062 | 0.24062 | 0.24062 | 0.0 | 11.85 Comm | 0.14163 | 0.14163 | 0.14163 | 0.0 | 6.97 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.04 Other | | 0.1613 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 199 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 : 833773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833773 -3027.3243 -3027.3243 6533.0339 -5370.6272 6810.2681 18159.461 -3027.3243 0 833800 -3027.3882 -3027.3882 -6005.1858 -5393.5047 -3626.7092 -8995.3436 -3027.3882 0 833900 -3027.3951 -3027.3951 -51.800097 -42.151293 -107.01086 -6.2381391 -3027.3951 0 834000 -3027.3951 -3027.3951 37.533201 33.696618 -38.240657 117.14364 -3027.3951 0 834100 -3027.3951 -3027.3951 -5.1145148 10.111191 -13.327686 -12.127049 -3027.3951 0 834189 -3027.3951 -3027.3951 -0.3167669 -0.3479115 -0.42188832 -0.18050087 -3027.3951 0 Loop time of 1.23205 on 1 procs for 416 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 = -3027.32426781 -3027.39513713 -3027.39513713 Force two-norm initial, final = 19.8538 0.000768777 Force max component initial, final = 17.2192 0.00040011 Final line search alpha, max atom move = 1 0.00040011 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75433 | 0.75433 | 0.75433 | 0.0 | 61.23 Neigh | 0.33325 | 0.33325 | 0.33325 | 0.0 | 27.05 Comm | 0.052656 | 0.052656 | 0.052656 | 0.0 | 4.27 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.04 Other | | 0.09115 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 834189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834189 -3026.2079 -3026.2079 6287.0377 -4390.7475 5719.4604 17532.4 -3026.2079 0 834200 -3026.2603 -3026.2603 -34.025209 116.59202 1026.1632 -1244.8309 -3026.2603 0 834300 -3026.273 -3026.273 55.800341 78.302393 58.07669 31.021941 -3026.273 0 834400 -3026.2731 -3026.2731 41.967276 38.422603 68.075425 19.4038 -3026.2731 0 834500 -3026.2731 -3026.2731 -6.8768436 -11.362751 -0.9747831 -8.2929962 -3026.2731 0 834600 -3026.2731 -3026.2731 1.2486321 2.1225883 -1.8404948 3.4638029 -3026.2731 0 834700 -3026.2731 -3026.2731 -0.095122166 -0.028193057 -0.024905115 -0.23226833 -3026.2731 0 834800 -3026.2731 -3026.2731 -0.054476567 0.070602271 -0.07050948 -0.16352249 -3026.2731 0 834900 -3026.2731 -3026.2731 0.0094546895 0.007910917 0.011263119 0.009190033 -3026.2731 0 834936 -3026.2731 -3026.2731 0.011808652 -0.0019737454 0.017304861 0.020094839 -3026.2731 0 Loop time of 2.17523 on 1 procs for 747 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 = -3026.2079151 -3026.27314283 -3026.27314283 Force two-norm initial, final = 18.7318 2.69489e-05 Force max component initial, final = 16.6291 1.90586e-05 Final line search alpha, max atom move = 1 1.90586e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5735 | 1.5735 | 1.5735 | 0.0 | 72.34 Neigh | 0.27925 | 0.27925 | 0.27925 | 0.0 | 12.84 Comm | 0.096497 | 0.096497 | 0.096497 | 0.0 | 4.44 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.04 Other | | 0.2249 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 183 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 : 834936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834936 -3025.257 -3025.257 5381.2628 -3494.9625 4565.2191 15073.532 -3025.257 0 835000 -3025.3041 -3025.3041 -630.20525 -89.99138 -795.22435 -1005.4 -3025.3041 0 835100 -3025.3053 -3025.3053 53.774039 38.718134 -5.3659647 127.96995 -3025.3053 0 835200 -3025.3053 -3025.3053 57.627059 59.080264 58.078782 55.72213 -3025.3053 0 835300 -3025.3053 -3025.3053 0.031768874 0.019694643 3.1782716 -3.1026597 -3025.3053 0 835400 -3025.3053 -3025.3053 0.60900132 -2.6828472 5.3623544 -0.85250325 -3025.3053 0 835500 -3025.3053 -3025.3053 -0.55570515 0.65332033 -2.1728051 -0.1476307 -3025.3053 0 835600 -3025.3053 -3025.3053 0.16704608 0.19604902 0.096058962 0.20903027 -3025.3053 0 835700 -3025.3053 -3025.3053 -0.0033785909 0.017796981 -0.081178566 0.053245813 -3025.3053 0 835800 -3025.3053 -3025.3053 -0.0036997441 -0.0064515966 -0.013804179 0.0091565429 -3025.3053 0 835900 -3025.3053 -3025.3053 0.0026633497 0.0033314477 0.0024914865 0.0021671149 -3025.3053 0 836000 -3025.3053 -3025.3053 -0.00048748982 0.0029862013 -0.0029676255 -0.0014810453 -3025.3053 0 836069 -3025.3053 -3025.3053 -1.3847699e-07 4.8273524e-07 -8.2471522e-07 -7.3450986e-08 -3025.3053 0 Loop time of 2.96176 on 1 procs for 1133 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 = -3025.25700884 -3025.30534467 -3025.30534467 Force two-norm initial, final = 15.9555 1.09967e-09 Force max component initial, final = 14.3006 7.82573e-10 Final line search alpha, max atom move = 1 7.82573e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2019 | 2.2019 | 2.2019 | 0.0 | 74.35 Neigh | 0.36943 | 0.36943 | 0.36943 | 0.0 | 12.47 Comm | 0.099681 | 0.099681 | 0.099681 | 0.0 | 3.37 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.04 Other | | 0.2891 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 Neighbor list builds = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836069 -3024.5237 -3024.5237 4297.2102 -2392.6818 3473.5441 11810.768 -3024.5237 0 836100 -3024.5513 -3024.5513 -620.88397 -1731.2558 -1153.5794 1022.1832 -3024.5513 0 836200 -3024.5532 -3024.5532 32.22272 10.337119 -8.3758181 94.706858 -3024.5532 0 836300 -3024.5532 -3024.5532 -13.242363 -6.434472 -2.8496283 -30.442989 -3024.5532 0 836400 -3024.5532 -3024.5532 -0.10205381 -4.0907329 0.78277048 3.001801 -3024.5532 0 836500 -3024.5532 -3024.5532 0.67779775 3.1241711 -4.5305773 3.4397995 -3024.5532 0 836600 -3024.5532 -3024.5532 0.21628702 0.17662372 -0.20711985 0.67935718 -3024.5532 0 836700 -3024.5532 -3024.5532 -0.25958251 -1.0697333 0.47533086 -0.18434509 -3024.5532 0 836800 -3024.5532 -3024.5532 -0.57987254 -1.0072589 -0.35252898 -0.3798297 -3024.5532 0 836900 -3024.5532 -3024.5532 -0.0011510073 -0.0010584774 -0.001089624 -0.0013049203 -3024.5532 0 836921 -3024.5532 -3024.5532 -0.00070487436 -0.010290523 0.0056678745 0.0025080259 -3024.5532 0 Loop time of 2.42166 on 1 procs for 852 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 = -3024.52374943 -3024.55322324 -3024.55322324 Force two-norm initial, final = 12.4032 1.14654e-05 Force max component initial, final = 11.2077 9.76738e-06 Final line search alpha, max atom move = 1 9.76738e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7376 | 1.7376 | 1.7376 | 0.0 | 71.75 Neigh | 0.34514 | 0.34514 | 0.34514 | 0.0 | 14.25 Comm | 0.067376 | 0.067376 | 0.067376 | 0.0 | 2.78 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.04 Other | | 0.2702 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 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 : 836921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836921 -3024.0327 -3024.0327 2755.472 -1819.5136 2204.0296 7881.9 -3024.0327 0 837000 -3024.0458 -3024.0458 509.06313 301.47251 453.53702 772.17985 -3024.0458 0 837100 -3024.046 -3024.046 -6.1666686 -20.941109 -19.505651 21.946754 -3024.046 0 837200 -3024.0461 -3024.0461 -12.821 -5.1120201 -21.626494 -11.724485 -3024.0461 0 837300 -3024.0461 -3024.0461 -1.5405469 1.3795785 -2.3489021 -3.6523173 -3024.0461 0 837400 -3024.0461 -3024.0461 -0.50582949 -0.81395771 0.074329668 -0.77786044 -3024.0461 0 837500 -3024.0461 -3024.0461 -0.38328702 -0.51450187 -0.36324804 -0.27211116 -3024.0461 0 837600 -3024.0461 -3024.0461 -0.057408453 -0.06609487 -0.063825533 -0.042304955 -3024.0461 0 837700 -3024.0461 -3024.0461 -0.0002262991 0.00019822118 -5.0690213e-05 -0.00082642826 -3024.0461 0 837800 -3024.0461 -3024.0461 -4.7513632e-07 -7.6744984e-07 -8.8679623e-07 2.2883711e-07 -3024.0461 0 837822 -3024.0461 -3024.0461 -1.1180639e-07 2.8117168e-07 -1.0025789e-06 3.8598804e-07 -3024.0461 0 Loop time of 3.24162 on 1 procs for 901 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 = -3024.03268025 -3024.04605412 -3024.04605412 Force two-norm initial, final = 8.29189 1.357e-09 Force max component initial, final = 7.48085 9.51668e-10 Final line search alpha, max atom move = 1 9.51668e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4135 | 2.4135 | 2.4135 | 0.0 | 74.46 Neigh | 0.39315 | 0.39315 | 0.39315 | 0.0 | 12.13 Comm | 0.096945 | 0.096945 | 0.096945 | 0.0 | 2.99 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.03 Other | | 0.3367 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 213 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837822 -3023.7967 -3023.7967 1349.0023 -847.38001 1048.4664 3845.9205 -3023.7967 0 837900 -3023.7999 -3023.7999 -18.105583 10.239212 -16.242483 -48.313478 -3023.7999 0 838000 -3023.7999 -3023.7999 -27.199275 -39.487953 -20.296474 -21.813398 -3023.7999 0 838100 -3023.7999 -3023.7999 1.2582334 2.3570674 -1.7894743 3.2071071 -3023.7999 0 838200 -3023.7999 -3023.7999 -0.86024797 -0.30363067 -1.4823489 -0.79476431 -3023.7999 0 838300 -3023.7999 -3023.7999 -0.36065232 -0.63244597 -0.4837343 0.034223303 -3023.7999 0 838400 -3023.7999 -3023.7999 -0.0052114969 0.044891729 0.0072879862 -0.067814206 -3023.7999 0 838500 -3023.7999 -3023.7999 0.0063220639 0.022218444 0.02038094 -0.023633193 -3023.7999 0 838600 -3023.7999 -3023.7999 -9.2871764e-06 -3.545384e-06 -1.4531929e-06 -2.2862952e-05 -3023.7999 0 838700 -3023.7999 -3023.7999 -5.0987743e-07 -6.6146035e-07 -5.975057e-07 -2.7066624e-07 -3023.7999 0 838752 -3023.7999 -3023.7999 -1.9940783e-08 -1.3352186e-07 -1.0944173e-08 8.4643687e-08 -3023.7999 0 Loop time of 2.52079 on 1 procs for 930 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.79672032 -3023.79993105 -3023.79993105 Force two-norm initial, final = 4.03107 2.62286e-10 Force max component initial, final = 3.65068 1.26753e-10 Final line search alpha, max atom move = 1 1.26753e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9155 | 1.9155 | 1.9155 | 0.0 | 75.99 Neigh | 0.2427 | 0.2427 | 0.2427 | 0.0 | 9.63 Comm | 0.090342 | 0.090342 | 0.090342 | 0.0 | 3.58 Output | 0.015821 | 0.015821 | 0.015821 | 0.0 | 0.63 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.04 Other | | 0.2554 | | | 10.13 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: 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 = 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 : 838752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838752 -3023.8177 -3023.8177 46.181554 95.521506 138.596 -95.572842 -3023.8177 0 838800 -3023.8177 -3023.8177 -6.4417921 -13.151203 -2.4486817 -3.7254918 -3023.8177 0 838900 -3023.8177 -3023.8177 -0.16645207 0.014226288 -0.21296417 -0.30061833 -3023.8177 0 839000 -3023.8177 -3023.8177 -0.018021578 -0.0044728703 0.040055673 -0.089647538 -3023.8177 0 839100 -3023.8177 -3023.8177 -0.0050523056 -0.0050334133 -0.027414127 0.017290624 -3023.8177 0 839200 -3023.8177 -3023.8177 -0.0002141526 -0.00034151295 -0.00016069497 -0.00014024988 -3023.8177 0 839300 -3023.8177 -3023.8177 9.1296209e-08 2.6349066e-08 1.7187635e-07 7.5663211e-08 -3023.8177 0 839302 -3023.8177 -3023.8177 3.0481632e-07 -9.1138973e-08 -5.3111041e-07 1.5366983e-06 -3023.8177 0 Loop time of 1.27702 on 1 procs for 550 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 = -3023.81771954 -3023.81772638 -3023.81772638 Force two-norm initial, final = 0.192589 1.56434e-09 Force max component initial, final = 0.131568 1.45878e-09 Final line search alpha, max atom move = 1 1.45878e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 79.88 Neigh | 0.035878 | 0.035878 | 0.035878 | 0.0 | 2.81 Comm | 0.04569 | 0.04569 | 0.04569 | 0.0 | 3.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.05 Other | | 0.1746 | | | 13.67 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: 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 = 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 : 839302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839302 -3024.097 -3024.097 -1610.3224 748.61146 -1218.5426 -4361.036 -3024.097 0 839400 -3024.1011 -3024.1011 -0.63372593 -18.667626 -41.576345 58.342793 -3024.1011 0 839500 -3024.1011 -3024.1011 -13.032571 -35.152858 -9.0343629 5.089509 -3024.1011 0 839600 -3024.1011 -3024.1011 -2.1813228 -6.212918 -1.1529 0.82184942 -3024.1011 0 839700 -3024.1011 -3024.1011 0.12435865 0.62673348 -0.56897466 0.31531714 -3024.1011 0 839800 -3024.1011 -3024.1011 -0.0039561451 0.13413607 0.021941988 -0.16794649 -3024.1011 0 839900 -3024.1011 -3024.1011 0.005538433 -0.004270923 -0.00064224393 0.021528466 -3024.1011 0 840000 -3024.1011 -3024.1011 0.0020242055 -0.0046516409 0.013845739 -0.0031214812 -3024.1011 0 840100 -3024.1011 -3024.1011 1.8995246e-06 -1.2819184e-05 1.7937892e-05 5.7986558e-07 -3024.1011 0 840144 -3024.1011 -3024.1011 2.5216566e-06 9.9460159e-07 3.7093164e-06 2.8610519e-06 -3024.1011 0 Loop time of 2.38873 on 1 procs for 842 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 = -3024.09704786 -3024.10108597 -3024.10108597 Force two-norm initial, final = 4.52827 4.5542e-09 Force max component initial, final = 4.1399 3.521e-09 Final line search alpha, max atom move = 1 3.521e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8601 | 1.8601 | 1.8601 | 0.0 | 77.87 Neigh | 0.21011 | 0.21011 | 0.21011 | 0.0 | 8.80 Comm | 0.082109 | 0.082109 | 0.082109 | 0.0 | 3.44 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.2352 | | | 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: 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 = 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 : 840144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840144 -3024.6297 -3024.6297 -2778.5675 1847.8289 -2229.3838 -7954.1474 -3024.6297 0 840200 -3024.6435 -3024.6435 522.60878 572.99169 1090.2525 -95.417884 -3024.6435 0 840300 -3024.644 -3024.644 24.163191 -14.684789 73.966998 13.207364 -3024.644 0 840400 -3024.644 -3024.644 -2.378952 -0.059340325 -18.402447 11.324932 -3024.644 0 840500 -3024.644 -3024.644 3.0153918 -1.1028161 2.0906423 8.0583491 -3024.644 0 840600 -3024.644 -3024.644 -0.76613605 0.24449977 0.67157343 -3.2144813 -3024.644 0 840700 -3024.644 -3024.644 -0.31063636 -1.3221903 0.20212988 0.18815135 -3024.644 0 840800 -3024.644 -3024.644 0.49675843 0.99720382 0.0648654 0.42820608 -3024.644 0 840900 -3024.644 -3024.644 -0.175715 -0.24880525 -0.25270999 -0.025629752 -3024.644 0 841000 -3024.644 -3024.644 0.056707353 0.02965138 0.035190911 0.10527977 -3024.644 0 841100 -3024.644 -3024.644 0.0054367047 0.0093799702 0.0047875068 0.0021426371 -3024.644 0 841200 -3024.644 -3024.644 -5.3080276e-06 -9.2951396e-06 2.5650764e-05 -3.2279707e-05 -3024.644 0 841285 -3024.644 -3024.644 -2.4517257e-09 6.9868329e-08 -4.5443728e-09 -7.2679134e-08 -3024.644 0 Loop time of 3.18179 on 1 procs for 1141 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 = -3024.62966645 -3024.64401572 -3024.64401572 Force two-norm initial, final = 8.36666 2.50482e-10 Force max component initial, final = 7.55027 6.89901e-11 Final line search alpha, max atom move = 1 6.89901e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2732 | 2.2732 | 2.2732 | 0.0 | 71.44 Neigh | 0.49404 | 0.49404 | 0.49404 | 0.0 | 15.53 Comm | 0.13465 | 0.13465 | 0.13465 | 0.0 | 4.23 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.04 Other | | 0.2782 | | | 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: 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 = 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 : 841285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841285 -3025.3998 -3025.3998 -4073.2415 2449.9085 -3286.291 -11383.342 -3025.3998 0 841300 -3025.4244 -3025.4244 -1293.5608 686.92044 -3972.3471 -595.25573 -3025.4244 0 841400 -3025.4296 -3025.4296 -45.339328 -38.824662 -64.485205 -32.708117 -3025.4296 0 841500 -3025.4297 -3025.4297 1.4565279 -1.9247436 3.8880824 2.4062449 -3025.4297 0 841600 -3025.4297 -3025.4297 1.7930207 1.0689979 1.6586302 2.6514341 -3025.4297 0 841700 -3025.4297 -3025.4297 -0.16587563 -0.8056949 0.044878352 0.26318967 -3025.4297 0 841800 -3025.4297 -3025.4297 -0.0097793576 0.041004891 -0.14003557 0.069692609 -3025.4297 0 841900 -3025.4297 -3025.4297 0.39580293 0.18312602 0.90610509 0.098177671 -3025.4297 0 842000 -3025.4297 -3025.4297 -0.93459165 -0.23295889 -2.5502256 -0.020590413 -3025.4297 0 842100 -3025.4297 -3025.4297 -0.054763569 -0.059565923 0.0072713272 -0.11199611 -3025.4297 0 842200 -3025.4297 -3025.4297 -0.015572095 -0.04634058 0.015957836 -0.01633354 -3025.4297 0 842300 -3025.4297 -3025.4297 -0.029978557 -0.06794463 -0.066313762 0.044322719 -3025.4297 0 842400 -3025.4297 -3025.4297 -1.2922489e-05 -5.7785835e-05 1.894223e-05 7.6136903e-08 -3025.4297 0 842500 -3025.4297 -3025.4297 -5.2908564e-08 -1.5780837e-07 -3.3040177e-07 3.2948445e-07 -3025.4297 0 842508 -3025.4297 -3025.4297 3.6959533e-07 3.7412921e-07 7.1130086e-07 2.3355905e-08 -3025.4297 0 Loop time of 3.45863 on 1 procs for 1223 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 = -3025.39984123 -3025.42974431 -3025.42974431 Force two-norm initial, final = 11.9599 7.77598e-10 Force max component initial, final = 10.804 6.7499e-10 Final line search alpha, max atom move = 1 6.7499e-10 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6587 | 2.6587 | 2.6587 | 0.0 | 76.87 Neigh | 0.29604 | 0.29604 | 0.29604 | 0.0 | 8.56 Comm | 0.15245 | 0.15245 | 0.15245 | 0.0 | 4.41 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.04 Other | | 0.3496 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 842508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842508 -3026.3772 -3026.3772 -5155.1766 3186.1878 -4367.3978 -14284.32 -3026.3772 0 842600 -3026.4242 -3026.4242 -147.3383 285.21205 -449.11456 -278.11238 -3026.4242 0 842700 -3026.4248 -3026.4248 15.754694 29.438099 -6.5746041 24.400587 -3026.4248 0 842800 -3026.4248 -3026.4248 -3.3969669 -3.5008599 -2.3496316 -4.3404093 -3026.4248 0 842900 -3026.4248 -3026.4248 2.1919945 3.1176166 1.2259385 2.2324284 -3026.4248 0 843000 -3026.4248 -3026.4248 -0.071313348 -0.1378955 0.17887561 -0.25492015 -3026.4248 0 843100 -3026.4248 -3026.4248 -0.034842208 0.09343497 -0.096286793 -0.1016748 -3026.4248 0 843123 -3026.4248 -3026.4248 0.090500124 0.083347491 -0.095270894 0.28342378 -3026.4248 0 Loop time of 1.65729 on 1 procs for 615 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 = -3026.37716015 -3026.42480125 -3026.42480125 Force two-norm initial, final = 15.087 0.000298077 Force max component initial, final = 13.5547 0.000268957 Final line search alpha, max atom move = 1 0.000268957 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.184 | 1.184 | 1.184 | 0.0 | 71.44 Neigh | 0.2726 | 0.2726 | 0.2726 | 0.0 | 16.45 Comm | 0.062058 | 0.062058 | 0.062058 | 0.0 | 3.74 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.04 Other | | 0.1378 | | | 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: 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 = 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 : 843123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843123 -3027.5039 -3027.5039 -5761.5834 4049.7818 -5327.7943 -16006.738 -3027.5039 0 843200 -3027.5645 -3027.5645 -415.12276 -1024.1669 -91.251442 -129.94991 -3027.5645 0 843300 -3027.566 -3027.566 -31.195166 -115.74883 31.794995 -9.6316612 -3027.566 0 843400 -3027.5661 -3027.5661 -2.6669456 -2.0495857 -0.16465016 -5.7866008 -3027.5661 0 843500 -3027.5661 -3027.5661 -0.52188486 -5.3050173 1.8680324 1.8713303 -3027.5661 0 843600 -3027.5661 -3027.5661 -13.305502 -14.271921 -26.097507 0.45292241 -3027.5661 0 843700 -3027.5661 -3027.5661 -0.5855699 -1.082689 0.4485505 -1.1225712 -3027.5661 0 843800 -3027.5661 -3027.5661 0.036931097 0.2699632 -0.091704204 -0.067465704 -3027.5661 0 843900 -3027.5661 -3027.5661 -0.15066498 -0.038245063 -0.15081491 -0.26293497 -3027.5661 0 844000 -3027.5661 -3027.5661 0.00021033235 -0.00075160459 0.00018301912 0.0011995825 -3027.5661 0 844100 -3027.5661 -3027.5661 -3.746566e-05 -3.0610303e-05 -6.2096779e-06 -7.5576999e-05 -3027.5661 0 844200 -3027.5661 -3027.5661 4.6083372e-06 1.7546847e-06 7.2976606e-06 4.7726663e-06 -3027.5661 0 844202 -3027.5661 -3027.5661 1.7153664e-07 7.8196945e-07 1.2289343e-06 -1.4962939e-06 -3027.5661 0 Loop time of 3.33604 on 1 procs for 1079 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 = -3027.50390012 -3027.56606619 -3027.56606619 Force two-norm initial, final = 17.1345 2.57605e-09 Force max component initial, final = 15.1856 1.4196e-09 Final line search alpha, max atom move = 1 1.4196e-09 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5245 | 2.5245 | 2.5245 | 0.0 | 75.67 Neigh | 0.38189 | 0.38189 | 0.38189 | 0.0 | 11.45 Comm | 0.10688 | 0.10688 | 0.10688 | 0.0 | 3.20 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.04 Other | | 0.3212 | | | 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: 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 = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844202 -3028.6755 -3028.6755 -5834.3073 4987.6652 -6201.4136 -16289.173 -3028.6755 0 844300 -3028.7401 -3028.7401 -679.97628 -796.3787 -205.74137 -1037.8088 -3028.7401 0 844400 -3028.741 -3028.741 29.079527 61.685629 -8.5431252 34.096078 -3028.741 0 844500 -3028.7411 -3028.7411 4.4492338 2.9552508 29.717867 -19.325416 -3028.7411 0 844600 -3028.7411 -3028.7411 -5.644273 4.7267315 3.2006253 -24.860176 -3028.7411 0 844700 -3028.7411 -3028.7411 2.8093827 3.9980743 1.9641417 2.465932 -3028.7411 0 844790 -3028.7411 -3028.7411 0.50732583 0.63865506 0.33380254 0.5495199 -3028.7411 0 Loop time of 1.85202 on 1 procs for 588 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 = -3028.67553321 -3028.74106391 -3028.74106391 Force two-norm initial, final = 17.8747 0.000871921 Force max component initial, final = 15.4494 0.000605468 Final line search alpha, max atom move = 1 0.000605468 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 65.62 Neigh | 0.40824 | 0.40824 | 0.40824 | 0.0 | 22.04 Comm | 0.048938 | 0.048938 | 0.048938 | 0.0 | 2.64 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.03 Other | | 0.1788 | | | 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: 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 = 246 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844790 -3029.7166 -3029.7166 -5066.458 5877.1629 -6862.5812 -14213.956 -3029.7166 0 844800 -3029.7577 -3029.7577 572.23528 -1471.9614 -2175.1683 5363.8356 -3029.7577 0 844900 -3029.7668 -3029.7668 25.978754 -290.54331 521.41075 -152.93119 -3029.7668 0 845000 -3029.767 -3029.767 -5.9716805 -5.5996251 -4.8235273 -7.4918889 -3029.767 0 845100 -3029.767 -3029.767 7.7176518 1.7676958 10.890282 10.494977 -3029.767 0 845200 -3029.767 -3029.767 -6.7390471 -11.572627 33.563471 -42.207985 -3029.767 0 845300 -3029.767 -3029.767 -1.4556932 -3.099432 0.81916471 -2.0868122 -3029.767 0 845400 -3029.767 -3029.767 -0.21513759 -0.61619766 -0.42565681 0.39644169 -3029.767 0 845500 -3029.767 -3029.767 0.78922046 -2.8187906 6.4085995 -1.2221476 -3029.767 0 845600 -3029.767 -3029.767 -0.24888616 0.033137587 -0.37413327 -0.40566281 -3029.767 0 845700 -3029.767 -3029.767 -0.06698266 -0.11906396 0.035589611 -0.11747363 -3029.767 0 845800 -3029.767 -3029.767 -0.066936438 -0.14610679 0.049623492 -0.10432602 -3029.767 0 845837 -3029.767 -3029.767 0.14178417 0.40450883 -0.18013673 0.2009804 -3029.767 0 Loop time of 2.60097 on 1 procs for 1047 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 = -3029.71658587 -3029.76703765 -3029.76703765 Force two-norm initial, final = 16.5377 0.000498286 Force max component initial, final = 13.4776 0.000383388 Final line search alpha, max atom move = 1 0.000383388 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9762 | 1.9762 | 1.9762 | 0.0 | 75.98 Neigh | 0.27996 | 0.27996 | 0.27996 | 0.0 | 10.76 Comm | 0.098672 | 0.098672 | 0.098672 | 0.0 | 3.79 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.2447 | | | 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 180 Dangerous builds = 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 : 845837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845837 -3030.3727 -3030.3727 -3090.8714 6668.4639 -7105.2729 -8835.8053 -3030.3727 0 845900 -3030.3926 -3030.3926 -422.65653 -1.5946098 -4.9014479 -1261.4735 -3030.3926 0 846000 -3030.3931 -3030.3931 -13.774623 -32.572886 -13.015693 4.2647103 -3030.3931 0 846100 -3030.3931 -3030.3931 -3.731537 7.5411337 -10.263836 -8.471909 -3030.3931 0 846200 -3030.3931 -3030.3931 -1.7202922 6.6708485 -0.035967564 -11.795758 -3030.3931 0 846300 -3030.3931 -3030.3931 -1.2055639 -1.8905721 -1.0509087 -0.67521081 -3030.3931 0 846400 -3030.3931 -3030.3931 0.34285244 0.10690955 0.47922507 0.44242269 -3030.3931 0 846500 -3030.3931 -3030.3931 -0.23917299 -0.58858069 -0.61665725 0.48771895 -3030.3931 0 846600 -3030.3931 -3030.3931 0.026582395 -0.088933848 0.099837941 0.068843092 -3030.3931 0 846700 -3030.3931 -3030.3931 0.0021168498 0.017162464 -0.0054448832 -0.005367031 -3030.3931 0 846774 -3030.3931 -3030.3931 0.0003715877 0.00062666496 0.00024222675 0.00024587138 -3030.3931 0 Loop time of 3.03536 on 1 procs for 937 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 = -3030.37272235 -3030.39311134 -3030.39311134 Force two-norm initial, final = 12.7567 1.13638e-06 Force max component initial, final = 8.37623 5.93853e-07 Final line search alpha, max atom move = 1 5.93853e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0914 | 2.0914 | 2.0914 | 0.0 | 68.90 Neigh | 0.50497 | 0.50497 | 0.50497 | 0.0 | 16.64 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 5.03 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.04 Other | | 0.285 | | | 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: 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 = 202 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846774 -3030.356 -3030.356 255.21659 7205.3619 -6774.8915 335.17934 -3030.356 0 846800 -3030.3574 -3030.3574 4.6543741 6.4014186 5.3381465 2.2235572 -3030.3574 0 846900 -3030.3574 -3030.3574 0.15228701 -0.1654974 -0.019737677 0.64209612 -3030.3574 0 847000 -3030.3574 -3030.3574 -0.27755504 -0.4952134 -0.19266985 -0.14478187 -3030.3574 0 847100 -3030.3574 -3030.3574 -0.036180197 -0.086881495 -0.018867328 -0.0027917681 -3030.3574 0 847200 -3030.3574 -3030.3574 -0.041323766 -0.057182828 -0.04207135 -0.02471712 -3030.3574 0 847300 -3030.3574 -3030.3574 -6.5652822e-05 -0.00010702209 6.7858418e-05 -0.0001577948 -3030.3574 0 847305 -3030.3574 -3030.3574 3.7203543e-05 -8.9373742e-05 0.0001480811 5.2903274e-05 -3030.3574 0 Loop time of 1.26727 on 1 procs for 531 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.3560197 -3030.3574379 -3030.3574379 Force two-norm initial, final = 9.38051 2.16759e-07 Force max component initial, final = 6.82971 1.40391e-07 Final line search alpha, max atom move = 1 1.40391e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 82.32 Neigh | 0.040164 | 0.040164 | 0.040164 | 0.0 | 3.17 Comm | 0.041503 | 0.041503 | 0.041503 | 0.0 | 3.27 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.05 Other | | 0.1415 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847305 -3029.4715 -3029.4715 4727.5786 7192.3354 -5749.0685 12739.469 -3029.4715 0 847400 -3029.5077 -3029.5077 192.32654 368.70858 26.56895 181.70208 -3029.5077 0 847500 -3029.5078 -3029.5078 18.795224 57.375396 12.920577 -13.9103 -3029.5078 0 847600 -3029.5078 -3029.5078 -25.282885 -25.765615 -44.487259 -5.5957805 -3029.5078 0 847700 -3029.5078 -3029.5078 -0.58663257 -1.7072323 -3.9486856 3.8960201 -3029.5078 0 847800 -3029.5078 -3029.5078 0.79888786 0.014142512 3.1703275 -0.78780644 -3029.5078 0 847900 -3029.5078 -3029.5078 -0.058339727 -0.064375974 -0.0043015719 -0.10634164 -3029.5078 0 848000 -3029.5078 -3029.5078 -0.00024848475 0.00045784358 -1.8878603e-05 -0.0011844192 -3029.5078 0 848100 -3029.5078 -3029.5078 -7.1937363e-07 3.7735048e-07 2.2816515e-06 -4.8171229e-06 -3029.5078 0 848139 -3029.5078 -3029.5078 1.7195483e-07 3.2130132e-07 1.5465978e-07 3.9903387e-08 -3029.5078 0 Loop time of 2.35811 on 1 procs for 834 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.47154645 -3029.50780614 -3029.50780614 Force two-norm initial, final = 15.3815 5.17358e-10 Force max component initial, final = 12.0754 3.04571e-10 Final line search alpha, max atom move = 1 3.04571e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7277 | 1.7277 | 1.7277 | 0.0 | 73.27 Neigh | 0.26623 | 0.26623 | 0.26623 | 0.0 | 11.29 Comm | 0.109 | 0.109 | 0.109 | 0.0 | 4.62 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.04 Other | | 0.2541 | | | 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: 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 = 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 : 848139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848139 -3027.7692 -3027.7692 9016.7283 6306.693 -4322.6901 25066.182 -3027.7692 0 848200 -3027.8976 -3027.8976 -388.37081 175.2701 -204.6386 -1135.7439 -3027.8976 0 848300 -3027.9013 -3027.9013 406.8326 825.59079 110.67287 284.23414 -3027.9013 0 848400 -3027.9013 -3027.9013 2.8095475 -12.860997 3.2269319 18.062708 -3027.9013 0 848500 -3027.9013 -3027.9013 3.0853382 1.2464851 3.1921059 4.8174235 -3027.9013 0 848600 -3027.9013 -3027.9013 -0.65735595 -0.22612277 -5.3935025 3.6475574 -3027.9013 0 848700 -3027.9013 -3027.9013 0.35344301 -0.45802135 3.5580597 -2.0397093 -3027.9013 0 848800 -3027.9013 -3027.9013 0.0019556826 0.07653916 0.048567143 -0.11923925 -3027.9013 0 848900 -3027.9013 -3027.9013 1.2599216e-05 9.1434419e-05 9.2484203e-05 -0.00014612097 -3027.9013 0 849000 -3027.9013 -3027.9013 -3.8289028e-08 -1.0479385e-07 -6.1953307e-08 5.1880072e-08 -3027.9013 0 849030 -3027.9013 -3027.9013 3.1378645e-08 2.0810287e-07 6.269525e-08 -1.7666219e-07 -3027.9013 0 Loop time of 2.25384 on 1 procs for 891 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 = -3027.76915929 -3027.90131258 -3027.90131258 Force two-norm initial, final = 25.9864 3.11415e-10 Force max component initial, final = 23.7641 1.97357e-10 Final line search alpha, max atom move = 1 1.97357e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5762 | 1.5762 | 1.5762 | 0.0 | 69.93 Neigh | 0.30569 | 0.30569 | 0.30569 | 0.0 | 13.56 Comm | 0.099021 | 0.099021 | 0.099021 | 0.0 | 4.39 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.2717 | | | 12.05 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: 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 = 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 : 849030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849030 -3025.5312 -3025.5312 12349.472 4820.0703 -2799.2075 35027.554 -3025.5312 0 849100 -3025.7682 -3025.7682 782.90862 -694.64521 1904.7213 1138.6498 -3025.7682 0 849200 -3025.7748 -3025.7748 -13.032945 -33.944385 -8.3793079 3.2248583 -3025.7748 0 849300 -3025.7748 -3025.7748 -16.441548 49.346307 -63.444864 -35.226087 -3025.7748 0 849400 -3025.7749 -3025.7749 2.4619986 2.422426 2.7662893 2.1972806 -3025.7749 0 849500 -3025.7749 -3025.7749 0.84423969 1.3697673 0.37040722 0.79254454 -3025.7749 0 849600 -3025.7749 -3025.7749 -0.033494993 -0.11078567 -0.026794866 0.037095561 -3025.7749 0 849700 -3025.7749 -3025.7749 -0.020201167 -0.062726009 -0.038275585 0.040398092 -3025.7749 0 849800 -3025.7749 -3025.7749 0.00027880982 0.0003277538 0.00022152153 0.00028715413 -3025.7749 0 849900 -3025.7749 -3025.7749 -1.1039682e-06 -1.329893e-06 -1.6968147e-06 -2.8519693e-07 -3025.7749 0 849902 -3025.7749 -3025.7749 -1.23959e-08 -1.1014347e-07 6.6961952e-08 5.9938232e-09 -3025.7749 0 Loop time of 2.51879 on 1 procs for 872 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 = -3025.53116747 -3025.77485347 -3025.77485347 Force two-norm initial, final = 35.2465 1.83573e-10 Force max component initial, final = 33.2195 1.04516e-10 Final line search alpha, max atom move = 1 1.04516e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.693 | 1.693 | 1.693 | 0.0 | 67.21 Neigh | 0.46061 | 0.46061 | 0.46061 | 0.0 | 18.29 Comm | 0.12184 | 0.12184 | 0.12184 | 0.0 | 4.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.04 Other | | 0.242 | | | 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 251 Dangerous builds = 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 : 849902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849902 -3023.1039 -3023.1039 13998.558 2946.4037 -1587.244 40636.516 -3023.1039 0 850000 -3023.4153 -3023.4153 306.69968 385.69495 176.24262 358.16148 -3023.4153 0 850100 -3023.4162 -3023.4162 -95.099539 -155.81455 -91.384547 -38.099521 -3023.4162 0 850200 -3023.4162 -3023.4162 -10.038068 -0.089407137 -15.981074 -14.043721 -3023.4162 0 850300 -3023.4163 -3023.4163 -7.2891867 3.0221738 -20.45724 -4.4324936 -3023.4163 0 850400 -3023.4163 -3023.4163 -2.8496598 -1.291562 -2.9197036 -4.3377139 -3023.4163 0 850500 -3023.4163 -3023.4163 0.049519737 0.058313366 0.040022231 0.050223614 -3023.4163 0 850600 -3023.4163 -3023.4163 -0.0044598314 0.012109612 -0.011951372 -0.013537734 -3023.4163 0 850680 -3023.4163 -3023.4163 0.0019245055 0.0018721703 0.0024958974 0.0014054489 -3023.4163 0 Loop time of 1.95183 on 1 procs for 778 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 = -3023.10394176 -3023.41626494 -3023.41626494 Force two-norm initial, final = 40.5184 5.53273e-06 Force max component initial, final = 38.5579 2.36952e-06 Final line search alpha, max atom move = 1 2.36952e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 65.61 Neigh | 0.43969 | 0.43969 | 0.43969 | 0.0 | 22.53 Comm | 0.066841 | 0.066841 | 0.066841 | 0.0 | 3.42 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.05 Other | | 0.1637 | | | 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 = 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 : 850680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850680 -3020.7295 -3020.7295 14182.204 1132.3747 -717.32874 42131.565 -3020.7295 0 850700 -3021.0179 -3021.0179 -2208.677 -319.59333 -4861.0089 -1445.4286 -3021.0179 0 850800 -3021.0551 -3021.0551 144.90288 337.75563 -32.669814 129.62283 -3021.0551 0 850900 -3021.0555 -3021.0555 58.416137 -1.30881 92.695264 83.861956 -3021.0555 0 851000 -3021.0555 -3021.0555 55.120827 57.709509 13.145513 94.507459 -3021.0555 0 851100 -3021.0556 -3021.0556 0.65454557 5.5189705 -2.0830841 -1.4722497 -3021.0556 0 851200 -3021.0556 -3021.0556 -1.819073 -1.8585969 -2.2051958 -1.3934262 -3021.0556 0 851300 -3021.0556 -3021.0556 -0.50680863 -0.72056374 -0.34882886 -0.4510333 -3021.0556 0 851400 -3021.0556 -3021.0556 0.028552503 0.19414685 -0.03888428 -0.069605066 -3021.0556 0 851500 -3021.0556 -3021.0556 -0.35561065 -0.26913671 -0.47434402 -0.32335123 -3021.0556 0 851600 -3021.0556 -3021.0556 0.10380806 0.18018854 0.11313185 0.018103796 -3021.0556 0 851700 -3021.0556 -3021.0556 -0.039135106 -0.0032852397 -0.12273973 0.0086196554 -3021.0556 0 851800 -3021.0556 -3021.0556 0.00050311005 -0.0047066283 -0.010484099 0.016700057 -3021.0556 0 851853 -3021.0556 -3021.0556 -0.0017638149 -0.0018828818 -0.0015539532 -0.0018546098 -3021.0556 0 Loop time of 2.81261 on 1 procs for 1173 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 = -3020.72954996 -3021.05555204 -3021.05555204 Force two-norm initial, final = 41.8637 2.92908e-06 Force max component initial, final = 39.999 1.78886e-06 Final line search alpha, max atom move = 1 1.78886e-06 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0457 | 2.0457 | 2.0457 | 0.0 | 72.73 Neigh | 0.41793 | 0.41793 | 0.41793 | 0.0 | 14.86 Comm | 0.10375 | 0.10375 | 0.10375 | 0.0 | 3.69 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.05 Other | | 0.2435 | | | 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: 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 = 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 : 851853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851853 -3018.5437 -3018.5437 13429.239 -95.069956 -225.36708 40608.155 -3018.5437 0 851900 -3018.8332 -3018.8332 -414.76285 -42.591919 -101.03737 -1100.6593 -3018.8332 0 852000 -3018.8428 -3018.8428 -19.841776 -42.608223 20.175155 -37.092259 -3018.8428 0 852100 -3018.843 -3018.843 -48.027356 -61.505069 21.221703 -103.7987 -3018.843 0 852200 -3018.843 -3018.843 4.0217738 -12.291632 60.055652 -35.698699 -3018.843 0 852300 -3018.843 -3018.843 -1.3808655 7.8381345 -6.7133037 -5.2674274 -3018.843 0 852400 -3018.843 -3018.843 -0.63499993 -0.37197212 -0.26248985 -1.2705378 -3018.843 0 852500 -3018.843 -3018.843 -1.0262551 -2.2105254 -0.91946537 0.051225287 -3018.843 0 852600 -3018.843 -3018.843 -0.0014086864 -0.043593215 0.05393872 -0.014571565 -3018.843 0 852700 -3018.843 -3018.843 -0.00067336933 -0.0018813271 -0.0066483464 0.0065095656 -3018.843 0 852800 -3018.843 -3018.843 -0.00026092367 -0.00060403111 -0.0013292838 0.0011505439 -3018.843 0 852854 -3018.843 -3018.843 -0.0011676951 -0.00014226155 -0.0022183077 -0.001142516 -3018.843 0 Loop time of 2.82798 on 1 procs for 1001 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 = -3018.54367352 -3018.84304997 -3018.84304997 Force two-norm initial, final = 40.3026 2.41211e-06 Force max component initial, final = 38.5757 2.1084e-06 Final line search alpha, max atom move = 1 2.1084e-06 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9768 | 1.9768 | 1.9768 | 0.0 | 69.90 Neigh | 0.46928 | 0.46928 | 0.46928 | 0.0 | 16.59 Comm | 0.14119 | 0.14119 | 0.14119 | 0.0 | 4.99 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.04 Other | | 0.2392 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 254 Dangerous builds = 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 : 852854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852854 -3016.6023 -3016.6023 12159.941 -941.01408 36.111932 37384.726 -3016.6023 0 852900 -3016.8431 -3016.8431 -586.72166 -273.19055 -838.84915 -648.12529 -3016.8431 0 853000 -3016.8527 -3016.8527 376.81717 406.69786 285.10682 438.64683 -3016.8527 0 853100 -3016.853 -3016.853 -8.2771352 -9.9482713 -0.1915765 -14.691558 -3016.853 0 853200 -3016.8531 -3016.8531 -8.0459798 -2.8644354 -5.9435677 -15.329936 -3016.8531 0 853300 -3016.8531 -3016.8531 0.1542295 -0.95599913 0.086172104 1.3325155 -3016.8531 0 853400 -3016.8531 -3016.8531 0.40207143 0.49522712 0.37829303 0.33269414 -3016.8531 0 853500 -3016.8531 -3016.8531 -0.26161993 -0.15231872 -0.4250571 -0.20748398 -3016.8531 0 853600 -3016.8531 -3016.8531 0.00013711818 -0.0010283533 0.00090658048 0.00053312735 -3016.8531 0 853700 -3016.8531 -3016.8531 -3.3440976e-06 -9.4410572e-06 1.2643877e-06 -1.8556233e-06 -3016.8531 0 853722 -3016.8531 -3016.8531 -0.00013582379 -0.00016005669 -0.0001454249 -0.00010198977 -3016.8531 0 Loop time of 2.46985 on 1 procs for 868 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 = -3016.60228803 -3016.85306756 -3016.85306756 Force two-norm initial, final = 37.0811 2.28398e-07 Force max component initial, final = 35.5347 1.52235e-07 Final line search alpha, max atom move = 1 1.52235e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7126 | 1.7126 | 1.7126 | 0.0 | 69.34 Neigh | 0.45857 | 0.45857 | 0.45857 | 0.0 | 18.57 Comm | 0.10173 | 0.10173 | 0.10173 | 0.0 | 4.12 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.04 Other | | 0.1957 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 269 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853722 -3016.5444 -3016.5444 1729.422 431.09419 -556.20318 5313.375 -3016.5444 0 853800 -3016.55 -3016.55 5.8326674 53.217899 -55.552227 19.83233 -3016.55 0 853900 -3016.55 -3016.55 -5.2095343 -6.9102324 -8.6908656 -0.027504985 -3016.55 0 854000 -3016.55 -3016.55 -0.31263397 -0.60292013 -0.61688554 0.28190375 -3016.55 0 854100 -3016.55 -3016.55 -0.26560604 0.50596829 -1.1872835 -0.11550295 -3016.55 0 854167 -3016.55 -3016.55 0.0038569686 0.030203316 -0.0030602076 -0.015572202 -3016.55 0 Loop time of 1.54777 on 1 procs for 445 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 = -3016.5443505 -3016.55002766 -3016.55002766 Force two-norm initial, final = 5.30839 5.4794e-05 Force max component initial, final = 5.05326 2.87271e-05 Final line search alpha, max atom move = 1 2.87271e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0403 | 1.0403 | 1.0403 | 0.0 | 67.22 Neigh | 0.3124 | 0.3124 | 0.3124 | 0.0 | 20.18 Comm | 0.056701 | 0.056701 | 0.056701 | 0.0 | 3.66 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.04 Other | | 0.1376 | | | 8.89 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: 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 = 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 : 854167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854167 -3014.6199 -3014.6199 10772.259 -1173.5141 79.579257 33410.71 -3014.6199 0 854200 -3014.8035 -3014.8035 -529.22317 -462.56659 247.43009 -1372.533 -3014.8035 0 854300 -3014.8185 -3014.8185 2.0759415 -23.267464 153.76353 -124.26824 -3014.8185 0 854400 -3014.8188 -3014.8188 28.572108 -64.959958 80.327479 70.348802 -3014.8188 0 854500 -3014.8188 -3014.8188 -6.2932852 11.970579 -27.107075 -3.7433602 -3014.8188 0 854600 -3014.8188 -3014.8188 -0.44045542 -11.347556 -7.9421833 17.968373 -3014.8188 0 854700 -3014.8188 -3014.8188 -0.33903553 0.1560808 -0.53763186 -0.63555552 -3014.8188 0 854800 -3014.8188 -3014.8188 -0.51080003 -0.79087815 0.41304916 -1.1545711 -3014.8188 0 854900 -3014.8188 -3014.8188 -0.12877545 -0.1156358 -0.10622847 -0.16446209 -3014.8188 0 855000 -3014.8188 -3014.8188 -0.24649307 -0.43072052 0.10288286 -0.41164154 -3014.8188 0 855100 -3014.8188 -3014.8188 -0.067207357 -0.035724889 -0.092040464 -0.073856717 -3014.8188 0 855200 -3014.8188 -3014.8188 -0.031954308 -0.032255527 -0.029208208 -0.034399188 -3014.8188 0 855263 -3014.8188 -3014.8188 0.0025462227 -0.008770369 0.023807451 -0.0073984135 -3014.8188 0 Loop time of 2.72062 on 1 procs for 1096 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 = -3014.61987633 -3014.81882173 -3014.81882173 Force two-norm initial, final = 33.1163 2.71509e-05 Force max component initial, final = 31.7779 2.26544e-05 Final line search alpha, max atom move = 1 2.26544e-05 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8549 | 1.8549 | 1.8549 | 0.0 | 68.18 Neigh | 0.48342 | 0.48342 | 0.48342 | 0.0 | 17.77 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 3.76 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.05 Other | | 0.2784 | | | 10.23 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 326 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 : 855263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855263 -3013.2059 -3013.2059 9031.8424 -1586.8395 176.22876 28506.138 -3013.2059 0 855300 -3013.3421 -3013.3421 -1871.3585 -4339.5386 -1871.6364 597.09957 -3013.3421 0 855400 -3013.3518 -3013.3518 -255.65569 209.05426 -171.97497 -804.04638 -3013.3518 0 855500 -3013.3525 -3013.3525 10.161881 106.9616 -88.367653 11.891695 -3013.3525 0 855600 -3013.3525 -3013.3525 11.322387 2.0091644 25.136137 6.8218601 -3013.3525 0 855700 -3013.3525 -3013.3525 2.429388 4.230016 3.1777404 -0.11959257 -3013.3525 0 855800 -3013.3525 -3013.3525 0.70746112 1.1554127 0.40604568 0.56092496 -3013.3525 0 855900 -3013.3525 -3013.3525 0.038572006 0.0027150288 0.030835591 0.082165398 -3013.3525 0 856000 -3013.3525 -3013.3525 -6.610293e-05 -1.071827e-05 -7.197743e-05 -0.00011561309 -3013.3525 0 856093 -3013.3525 -3013.3525 5.6467456e-08 -1.0913625e-06 -1.238091e-06 2.4988559e-06 -3013.3525 0 Loop time of 2.16024 on 1 procs for 830 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 = -3013.20585493 -3013.35249015 -3013.35249015 Force two-norm initial, final = 28.2741 2.91895e-09 Force max component initial, final = 27.127 2.37795e-09 Final line search alpha, max atom move = 1 2.37795e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 70.22 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 17.05 Comm | 0.085304 | 0.085304 | 0.085304 | 0.0 | 3.95 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.04 Other | | 0.1886 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 274 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856093 -3012.0396 -3012.0396 7334.7918 -1719.235 85.681566 23637.929 -3012.0396 0 856100 -3012.107 -3012.107 1941.4112 1306.7004 701.34892 3816.1843 -3012.107 0 856200 -3012.141 -3012.141 646.20734 1076.3761 -365.79136 1228.0373 -3012.141 0 856300 -3012.1418 -3012.1418 -8.6623824 105.45401 -96.341087 -35.100074 -3012.1418 0 856400 -3012.1418 -3012.1418 -36.618641 -40.481384 25.84355 -95.218089 -3012.1418 0 856500 -3012.1418 -3012.1418 0.097053002 -0.19134945 0.33538979 0.14711867 -3012.1418 0 856554 -3012.1418 -3012.1418 0.6699224 0.74204103 1.1371449 0.13058128 -3012.1418 0 Loop time of 1.03377 on 1 procs for 461 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.03956994 -3012.14182588 -3012.14182588 Force two-norm initial, final = 23.4634 0.00140642 Force max component initial, final = 22.5044 0.00108298 Final line search alpha, max atom move = 1 0.00108298 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65122 | 0.65122 | 0.65122 | 0.0 | 62.99 Neigh | 0.258 | 0.258 | 0.258 | 0.0 | 24.96 Comm | 0.054247 | 0.054247 | 0.054247 | 0.0 | 5.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.05 Other | | 0.06973 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 856554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856554 -3011.1087 -3011.1087 5838.182 -1530.7893 106.83962 18938.496 -3011.1087 0 856600 -3011.173 -3011.173 -158.83737 -16.706149 -416.16265 -43.643321 -3011.173 0 856700 -3011.1751 -3011.1751 -141.89592 -236.08066 26.849164 -216.45627 -3011.1751 0 856800 -3011.1751 -3011.1751 -24.576484 -25.478829 8.7508231 -57.001445 -3011.1751 0 856900 -3011.1751 -3011.1751 0.40167563 1.2905896 -2.4146598 2.3290971 -3011.1751 0 857000 -3011.1751 -3011.1751 0.0819228 -0.10741089 0.13322601 0.21995328 -3011.1751 0 857100 -3011.1751 -3011.1751 -0.0097070861 0.015594782 -0.05662927 0.011913229 -3011.1751 0 857200 -3011.1751 -3011.1751 -0.010350064 0.0017557754 -0.01623419 -0.016571777 -3011.1751 0 857300 -3011.1751 -3011.1751 -0.00084914748 -0.0011820837 -0.00055572474 -0.000809634 -3011.1751 0 857382 -3011.1751 -3011.1751 -7.1340976e-07 -7.7862096e-07 -6.5633364e-07 -7.0527469e-07 -3011.1751 0 Loop time of 2.64333 on 1 procs for 828 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 = -3011.1086634 -3011.17513916 -3011.17513916 Force two-norm initial, final = 18.8044 1.28902e-09 Force max component initial, final = 18.0372 7.41816e-10 Final line search alpha, max atom move = 1 7.41816e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9017 | 1.9017 | 1.9017 | 0.0 | 71.94 Neigh | 0.43882 | 0.43882 | 0.43882 | 0.0 | 16.60 Comm | 0.081857 | 0.081857 | 0.081857 | 0.0 | 3.10 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.04 Other | | 0.2198 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 857382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857382 -3010.4013 -3010.4013 4341.8114 -1395.738 121.68275 14299.489 -3010.4013 0 857400 -3010.4347 -3010.4347 300.73303 757.67816 2442.8079 -2298.2869 -3010.4347 0 857500 -3010.4399 -3010.4399 12.783002 -11.928823 161.39684 -111.11901 -3010.4399 0 857600 -3010.44 -3010.44 -2.5731981 8.0368245 -24.414682 8.6582637 -3010.44 0 857700 -3010.44 -3010.44 -12.00327 -4.4112045 7.9034614 -39.502066 -3010.44 0 857800 -3010.44 -3010.44 -0.81615003 -1.0567026 3.6443262 -5.0360737 -3010.44 0 857900 -3010.44 -3010.44 -0.40171782 0.0097659303 -0.02372388 -1.1911955 -3010.44 0 858000 -3010.44 -3010.44 -0.24193218 -0.036064699 -0.66485469 -0.024877156 -3010.44 0 858100 -3010.44 -3010.44 0.096548851 0.0055504826 -0.06283906 0.34693513 -3010.44 0 858200 -3010.44 -3010.44 0.024339685 -0.12867688 -0.18128679 0.38298273 -3010.44 0 858300 -3010.44 -3010.44 0.0056564633 0.0028449436 0.016718833 -0.0025943867 -3010.44 0 858325 -3010.44 -3010.44 0.010298835 0.0074516673 0.018420792 0.005024047 -3010.44 0 Loop time of 2.50714 on 1 procs for 943 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 = -3010.40127597 -3010.44002293 -3010.44002293 Force two-norm initial, final = 14.221 2.01206e-05 Force max component initial, final = 13.6232 1.75533e-05 Final line search alpha, max atom move = 1 1.75533e-05 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.779 | 1.779 | 1.779 | 0.0 | 70.96 Neigh | 0.36982 | 0.36982 | 0.36982 | 0.0 | 14.75 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 4.07 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.04 Other | | 0.2548 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 858325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858325 -3009.9068 -3009.9068 3050.8318 -931.81274 51.506401 10032.802 -3009.9068 0 858400 -3009.9255 -3009.9255 -32.69681 -36.181446 -156.69311 94.784122 -3009.9255 0 858500 -3009.926 -3009.926 15.374526 -6.1418993 42.275306 9.9901713 -3009.926 0 858600 -3009.926 -3009.926 -0.0082269295 0.8598871 -1.5227721 0.63820424 -3009.926 0 858700 -3009.926 -3009.926 -0.9248773 -2.82931 -2.5369537 2.5916318 -3009.926 0 858800 -3009.926 -3009.926 0.53965314 0.48650041 0.26847368 0.86398534 -3009.926 0 858856 -3009.926 -3009.926 0.35989175 0.14741761 0.50151228 0.43074535 -3009.926 0 Loop time of 1.19547 on 1 procs for 531 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 = -3009.90682779 -3009.92603953 -3009.92603953 Force two-norm initial, final = 9.96713 0.000857982 Force max component initial, final = 9.56058 0.000477981 Final line search alpha, max atom move = 1 0.000477981 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79487 | 0.79487 | 0.79487 | 0.0 | 66.49 Neigh | 0.21848 | 0.21848 | 0.21848 | 0.0 | 18.28 Comm | 0.087558 | 0.087558 | 0.087558 | 0.0 | 7.32 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.09391 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 858856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858856 -3009.6191 -3009.6191 1719.4565 -604.37064 25.362239 5737.378 -3009.6191 0 858900 -3009.6253 -3009.6253 17.200087 42.804597 42.632321 -33.836658 -3009.6253 0 859000 -3009.6256 -3009.6256 -2.1892196 1.2972026 -3.2802396 -4.5846219 -3009.6256 0 859100 -3009.6256 -3009.6256 0.15884647 -0.12555142 0.63757042 -0.035479587 -3009.6256 0 859200 -3009.6256 -3009.6256 -0.31419209 0.19591234 -0.21483144 -0.92365716 -3009.6256 0 859292 -3009.6256 -3009.6256 0.46074019 0.28177762 0.71813306 0.38230989 -3009.6256 0 Loop time of 0.965148 on 1 procs for 436 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 = -3009.61905108 -3009.62561307 -3009.62561307 Force two-norm initial, final = 5.71085 0.000832438 Force max component initial, final = 5.46827 0.000684511 Final line search alpha, max atom move = 1 0.000684511 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73473 | 0.73473 | 0.73473 | 0.0 | 76.13 Neigh | 0.11484 | 0.11484 | 0.11484 | 0.0 | 11.90 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 4.52 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.05 Other | | 0.07133 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859292 -3009.5342 -3009.5342 643.42436 84.651113 9.8163806 1835.8056 -3009.5342 0 859300 -3009.5346 -3009.5346 -182.54212 -697.60177 -362.66629 512.64172 -3009.5346 0 859400 -3009.5349 -3009.5349 -20.73254 -76.781487 62.581142 -47.997277 -3009.5349 0 859500 -3009.5349 -3009.5349 -0.72160837 -0.26530744 -0.34865754 -1.5508601 -3009.5349 0 859600 -3009.5349 -3009.5349 -0.031552849 -0.02241297 0.020082871 -0.09232845 -3009.5349 0 859700 -3009.5349 -3009.5349 -0.042354383 -0.04018693 -0.045682365 -0.041193855 -3009.5349 0 859800 -3009.5349 -3009.5349 -0.06684663 -0.060372393 -0.060821176 -0.079346321 -3009.5349 0 859900 -3009.5349 -3009.5349 -0.00083270403 -0.0048055319 0.001007194 0.0013002258 -3009.5349 0 860000 -3009.5349 -3009.5349 7.802941e-05 0.0078720956 -0.010543025 0.002905018 -3009.5349 0 860100 -3009.5349 -3009.5349 5.707608e-07 4.6379162e-06 4.6474134e-06 -7.5730472e-06 -3009.5349 0 860200 -3009.5349 -3009.5349 6.9710688e-08 7.9848764e-08 6.8291025e-08 6.0992275e-08 -3009.5349 0 860276 -3009.5349 -3009.5349 -2.8924265e-07 -2.9914286e-07 -3.6403201e-07 -2.0455309e-07 -3009.5349 0 Loop time of 2.17489 on 1 procs for 984 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 = -3009.53423105 -3009.53487093 -3009.53487093 Force two-norm initial, final = 1.81406 4.92399e-10 Force max component initial, final = 1.74988 3.47005e-10 Final line search alpha, max atom move = 1 3.47005e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8053 | 1.8053 | 1.8053 | 0.0 | 83.01 Neigh | 0.13056 | 0.13056 | 0.13056 | 0.0 | 6.00 Comm | 0.061145 | 0.061145 | 0.061145 | 0.0 | 2.81 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.05 Other | | 0.1765 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860276 -3009.6504 -3009.6504 -599.19802 244.10592 39.775905 -2081.4759 -3009.6504 0 860300 -3009.6512 -3009.6512 -399.98747 -296.44194 -408.50743 -495.01304 -3009.6512 0 860400 -3009.6514 -3009.6514 5.1459054 61.180869 -37.8635 -7.8796521 -3009.6514 0 860500 -3009.6514 -3009.6514 1.660337 3.0465854 2.4377636 -0.50333795 -3009.6514 0 860600 -3009.6514 -3009.6514 -0.019732388 0.0117843 0.07028935 -0.14127081 -3009.6514 0 860700 -3009.6514 -3009.6514 0.045257582 0.092961554 0.075076615 -0.032265421 -3009.6514 0 860800 -3009.6514 -3009.6514 0.0002909512 0.0015185513 0.00031857064 -0.00096426833 -3009.6514 0 860805 -3009.6514 -3009.6514 -0.0047598268 -0.0071377275 -0.0028300002 -0.0043117529 -3009.6514 0 Loop time of 2.13673 on 1 procs for 529 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 = -3009.65043787 -3009.65136593 -3009.65136593 Force two-norm initial, final = 2.07939 9.25563e-06 Force max component initial, final = 1.98412 6.8036e-06 Final line search alpha, max atom move = 1 6.8036e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 69.35 Neigh | 0.41365 | 0.41365 | 0.41365 | 0.0 | 19.36 Comm | 0.066111 | 0.066111 | 0.066111 | 0.0 | 3.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.03 Other | | 0.1743 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 860805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860805 -3009.9687 -3009.9687 -1865.7868 534.88638 -71.502905 -6060.7439 -3009.9687 0 860900 -3009.9761 -3009.9761 -52.477775 -209.32336 162.18777 -110.29773 -3009.9761 0 861000 -3009.9762 -3009.9762 -8.9329867 5.6290702 -2.7641142 -29.663916 -3009.9762 0 861100 -3009.9762 -3009.9762 -3.3809476 1.9942606 0.0018178624 -12.138921 -3009.9762 0 861200 -3009.9762 -3009.9762 0.23527681 1.8101271 -1.0843048 -0.019991876 -3009.9762 0 861300 -3009.9762 -3009.9762 -0.013013729 -0.013511564 -0.015417735 -0.010111887 -3009.9762 0 861400 -3009.9762 -3009.9762 0.0024081381 0.011395959 0.00052997506 -0.0047015195 -3009.9762 0 861500 -3009.9762 -3009.9762 6.886123e-05 8.9919228e-05 -0.00010451568 0.00022118015 -3009.9762 0 861599 -3009.9762 -3009.9762 1.719949e-06 2.2240167e-06 9.6188952e-07 1.9739408e-06 -3009.9762 0 Loop time of 2.03606 on 1 procs for 794 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 = -3009.96868026 -3009.97617383 -3009.97617383 Force two-norm initial, final = 6.01673 3.00038e-09 Force max component initial, final = 5.77705 2.11966e-09 Final line search alpha, max atom move = 1 2.11966e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 73.16 Neigh | 0.24303 | 0.24303 | 0.24303 | 0.0 | 11.94 Comm | 0.091524 | 0.091524 | 0.091524 | 0.0 | 4.50 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.05 Other | | 0.2106 | | | 10.35 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: 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 = 152 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861599 -3010.4939 -3010.4939 -3067.7312 760.83989 -110.42906 -9853.6043 -3010.4939 0 861600 -3010.4949 -3010.4949 1490.999 2261.5296 1940.4377 271.02956 -3010.4949 0 861700 -3010.5139 -3010.5139 64.917903 174.88747 253.03647 -233.17023 -3010.5139 0 861800 -3010.5141 -3010.5141 36.360515 56.008391 52.182648 0.89050594 -3010.5141 0 861900 -3010.5141 -3010.5141 3.6433101 11.907362 -10.79684 9.8194085 -3010.5141 0 862000 -3010.5141 -3010.5141 -0.059115662 0.16109582 -0.12891192 -0.20953089 -3010.5141 0 862100 -3010.5141 -3010.5141 -0.078118931 -0.019971193 -0.13021582 -0.084169776 -3010.5141 0 862200 -3010.5141 -3010.5141 -0.0047596121 -0.017284634 -0.0062116919 0.0092174891 -3010.5141 0 862300 -3010.5141 -3010.5141 -0.0020252874 -0.0032605248 -0.0017435262 -0.0010718112 -3010.5141 0 862400 -3010.5141 -3010.5141 1.1771851e-07 -6.402468e-08 3.9534834e-07 2.1831863e-08 -3010.5141 0 862444 -3010.5141 -3010.5141 1.537932e-07 1.0830973e-07 1.3377006e-07 2.192998e-07 -3010.5141 0 Loop time of 2.04218 on 1 procs for 845 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 = -3010.49386674 -3010.51411392 -3010.51411392 Force two-norm initial, final = 9.77481 3.13079e-10 Force max component initial, final = 9.39134 2.0901e-10 Final line search alpha, max atom move = 1 2.0901e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4751 | 1.4751 | 1.4751 | 0.0 | 72.23 Neigh | 0.27264 | 0.27264 | 0.27264 | 0.0 | 13.35 Comm | 0.082442 | 0.082442 | 0.082442 | 0.0 | 4.04 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.05 Other | | 0.2106 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 862444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862444 -3011.2348 -3011.2348 -4089.1186 1219.9912 -55.410542 -13431.937 -3011.2348 0 862500 -3011.2726 -3011.2726 -180.0712 -350.40243 -451.69418 261.883 -3011.2726 0 862600 -3011.2737 -3011.2737 -2.5387254 48.498642 -17.831846 -38.282973 -3011.2737 0 862700 -3011.2737 -3011.2737 -3.6368833 12.602298 13.589188 -37.102136 -3011.2737 0 862800 -3011.2737 -3011.2737 0.12509198 0.080411574 -0.047712002 0.34257638 -3011.2737 0 862900 -3011.2737 -3011.2737 -0.28553428 -0.78849923 0.71725663 -0.78536025 -3011.2737 0 862914 -3011.2737 -3011.2737 0.53594542 0.64316049 -0.1410952 1.105771 -3011.2737 0 Loop time of 1.16018 on 1 procs for 470 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 = -3011.23481392 -3011.27369453 -3011.27369453 Force two-norm initial, final = 13.3488 0.00126809 Force max component initial, final = 12.7994 0.0010537 Final line search alpha, max atom move = 1 0.0010537 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74618 | 0.74618 | 0.74618 | 0.0 | 64.32 Neigh | 0.26197 | 0.26197 | 0.26197 | 0.0 | 22.58 Comm | 0.058465 | 0.058465 | 0.058465 | 0.0 | 5.04 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.05 Other | | 0.09286 | | | 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: 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 = 196 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862914 -3012.2021 -3012.2021 -5371.8458 1260.1546 -181.77279 -17193.919 -3012.2021 0 863000 -3012.2654 -3012.2654 -530.79564 -1092.8852 -425.5582 -73.943583 -3012.2654 0 863100 -3012.2666 -3012.2666 0.58920012 -3.0276069 4.9180016 -0.12279437 -3012.2666 0 863200 -3012.2667 -3012.2667 -3.7418868 -9.4090867 -2.5750318 0.75845824 -3012.2667 0 863300 -3012.2667 -3012.2667 -7.2596674 2.4858257 -10.640135 -13.624693 -3012.2667 0 863400 -3012.2667 -3012.2667 -0.074233168 -0.078216433 -0.089017007 -0.055466064 -3012.2667 0 863500 -3012.2667 -3012.2667 -0.00024465743 0.0057247019 -0.001070313 -0.0053883612 -3012.2667 0 863600 -3012.2667 -3012.2667 -0.00055741594 -0.0014975351 0.0027104573 -0.00288517 -3012.2667 0 863700 -3012.2667 -3012.2667 -2.1898873e-08 -5.9356724e-07 5.169556e-07 1.0915022e-08 -3012.2667 0 863800 -3012.2667 -3012.2667 -8.8803058e-08 -9.7949178e-08 -3.9930685e-08 -1.2852931e-07 -3012.2667 0 863900 -3012.2667 -3012.2667 -4.1491244e-08 -3.5588964e-08 -5.2943394e-08 -3.5941375e-08 -3012.2667 0 863924 -3012.2667 -3012.2667 2.1616463e-07 3.4814689e-07 1.4205285e-07 1.5829417e-07 -3012.2667 0 Loop time of 2.28613 on 1 procs for 1010 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 = -3012.20213804 -3012.26666161 -3012.26666161 Force two-norm initial, final = 17.0615 4.01703e-10 Force max component initial, final = 16.3802 3.31555e-10 Final line search alpha, max atom move = 1 3.31555e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6624 | 1.6624 | 1.6624 | 0.0 | 72.72 Neigh | 0.31323 | 0.31323 | 0.31323 | 0.0 | 13.70 Comm | 0.080202 | 0.080202 | 0.080202 | 0.0 | 3.51 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.06 Other | | 0.2288 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 863924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863924 -3013.4074 -3013.4074 -6634.0159 1300.0256 -284.79339 -20917.28 -3013.4074 0 864000 -3013.5023 -3013.5023 -386.32044 -691.09731 980.99062 -1448.8546 -3013.5023 0 864100 -3013.5043 -3013.5043 -10.129475 -67.79897 77.81381 -40.403265 -3013.5043 0 864200 -3013.5043 -3013.5043 -16.079875 15.441958 -18.789722 -44.891862 -3013.5043 0 864300 -3013.5043 -3013.5043 0.15506085 -0.3289083 0.16730274 0.62678809 -3013.5043 0 864349 -3013.5043 -3013.5043 0.12401809 1.0492947 -0.3143339 -0.36290659 -3013.5043 0 Loop time of 1.54201 on 1 procs for 425 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 = -3013.40741002 -3013.50432846 -3013.50432846 Force two-norm initial, final = 20.7402 0.00111882 Force max component initial, final = 19.921 0.000998885 Final line search alpha, max atom move = 1 0.000998885 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89152 | 0.89152 | 0.89152 | 0.0 | 57.82 Neigh | 0.46608 | 0.46608 | 0.46608 | 0.0 | 30.23 Comm | 0.061952 | 0.061952 | 0.061952 | 0.0 | 4.02 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.03 Other | | 0.1218 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 226 Dangerous builds = 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 : 864349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864349 -3014.8636 -3014.8636 -7768.3772 1252.5956 -160.12423 -24397.603 -3014.8636 0 864400 -3014.992 -3014.992 -796.74836 -527.36001 -90.298286 -1772.5868 -3014.992 0 864500 -3014.9986 -3014.9986 -221.93543 -423.80599 -157.34341 -84.656894 -3014.9986 0 864600 -3014.9987 -3014.9987 43.50072 5.9064695 32.629276 91.966415 -3014.9987 0 864700 -3014.9987 -3014.9987 -5.994158 -8.04233 -15.39579 5.4556455 -3014.9987 0 864800 -3014.9987 -3014.9987 0.32664143 0.12625569 0.48213323 0.37153538 -3014.9987 0 864900 -3014.9987 -3014.9987 0.0016399164 0.0040573859 0.01011797 -0.0092556069 -3014.9987 0 865000 -3014.9987 -3014.9987 -0.0035253412 0.0076649579 -0.012063885 -0.0061770969 -3014.9987 0 865100 -3014.9987 -3014.9987 -1.7650901e-06 7.8145781e-06 -2.0563732e-06 -1.1053475e-05 -3014.9987 0 865165 -3014.9987 -3014.9987 6.8021159e-09 6.8734378e-09 7.714582e-08 -6.3612911e-08 -3014.9987 0 Loop time of 2.23205 on 1 procs for 816 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.86358431 -3014.99869057 -3014.99869057 Force two-norm initial, final = 24.1859 3.54497e-10 Force max component initial, final = 23.2264 8.54288e-11 Final line search alpha, max atom move = 1 8.54288e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 68.56 Neigh | 0.40291 | 0.40291 | 0.40291 | 0.0 | 18.05 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 5.14 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.04 Other | | 0.183 | | | 8.20 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: 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 = 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 : 865165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865165 -3016.579 -3016.579 -8853.0315 1121.3915 -6.3917685 -27674.094 -3016.579 0 865200 -3016.7455 -3016.7455 -2232.6924 -1642.0599 -5040.5687 -15.448529 -3016.7455 0 865300 -3016.7568 -3016.7568 909.99138 286.30101 1096.9739 1346.6992 -3016.7568 0 865400 -3016.7572 -3016.7572 -34.758469 -95.088949 9.9011797 -19.087639 -3016.7572 0 865500 -3016.7573 -3016.7573 5.0998969 2.2408527 -0.86411309 13.922951 -3016.7573 0 865600 -3016.7573 -3016.7573 -0.79293231 0.38064711 1.8785139 -4.637958 -3016.7573 0 865639 -3016.7573 -3016.7573 -0.001542477 0.0059307424 0.034406909 -0.044965082 -3016.7573 0 Loop time of 2.05604 on 1 procs for 474 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 = -3016.57899818 -3016.75725451 -3016.75725451 Force two-norm initial, final = 27.4342 0.000129246 Force max component initial, final = 26.3336 4.27878e-05 Final line search alpha, max atom move = 1 4.27878e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 61.04 Neigh | 0.48493 | 0.48493 | 0.48493 | 0.0 | 23.59 Comm | 0.070835 | 0.070835 | 0.070835 | 0.0 | 3.45 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.03 Other | | 0.2445 | | | 11.89 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 222 Dangerous builds = 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 : 865639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865639 -3018.5547 -3018.5547 -10126.178 471.48776 -8.8805567 -30841.143 -3018.5547 0 865700 -3018.7716 -3018.7716 -580.92793 3743.8615 -5892.4685 405.82322 -3018.7716 0 865800 -3018.7795 -3018.7795 19.073887 -658.57288 292.30684 423.48771 -3018.7795 0 865900 -3018.7797 -3018.7797 -13.456984 -10.241591 -0.73725127 -29.39211 -3018.7797 0 866000 -3018.7797 -3018.7797 -4.0319332 -8.0338794 -2.5542404 -1.5076798 -3018.7797 0 866100 -3018.7797 -3018.7797 -5.1848283 -1.5042243 -0.60787897 -13.442382 -3018.7797 0 866200 -3018.7797 -3018.7797 1.2648201 1.8918428 1.1278262 0.77479123 -3018.7797 0 866296 -3018.7797 -3018.7797 -0.077512088 -0.056951604 -0.26938865 0.093803991 -3018.7797 0 Loop time of 1.89982 on 1 procs for 657 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 = -3018.55470605 -3018.77972843 -3018.77972843 Force two-norm initial, final = 30.5547 0.000344526 Force max component initial, final = 29.3322 0.000256078 Final line search alpha, max atom move = 1 0.000256078 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 64.77 Neigh | 0.41153 | 0.41153 | 0.41153 | 0.0 | 21.66 Comm | 0.074192 | 0.074192 | 0.074192 | 0.0 | 3.91 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.04 Other | | 0.1826 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 866296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866296 -3020.769 -3020.769 -10869.449 -138.92498 404.75242 -32874.176 -3020.769 0 866300 -3020.9227 -3020.9227 13361.519 21639.528 23835.284 -5390.2547 -3020.9227 0 866400 -3021.0283 -3021.0283 -104.84453 -166.39922 85.72967 -233.86405 -3021.0283 0 866500 -3021.0341 -3021.0341 7.5509279 30.149724 -3.0643209 -4.432619 -3021.0341 0 866600 -3021.0342 -3021.0342 3.0191345 1.2217236 4.6443165 3.1913633 -3021.0342 0 866700 -3021.0342 -3021.0342 -1.4925159 2.0724964 -2.8227033 -3.7273409 -3021.0342 0 866800 -3021.0342 -3021.0342 -0.34017534 -0.32571926 -0.15284308 -0.54196368 -3021.0342 0 866900 -3021.0342 -3021.0342 0.11629732 0.16105177 0.15628706 0.031553121 -3021.0342 0 866923 -3021.0342 -3021.0342 -0.052612657 0.033070188 0.067490184 -0.25839834 -3021.0342 0 Loop time of 1.97867 on 1 procs for 627 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 = -3020.76901838 -3021.03417171 -3021.03417171 Force two-norm initial, final = 32.6093 0.000323908 Force max component initial, final = 31.2477 0.000245625 Final line search alpha, max atom move = 1 0.000245625 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3529 | 1.3529 | 1.3529 | 0.0 | 68.37 Neigh | 0.35908 | 0.35908 | 0.35908 | 0.0 | 18.15 Comm | 0.11984 | 0.11984 | 0.11984 | 0.0 | 6.06 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.04 Other | | 0.1459 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 866923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866923 -3023.1586 -3023.1586 -11713.039 -1266.0346 603.41008 -34476.492 -3023.1586 0 867000 -3023.4423 -3023.4423 692.35822 -327.12287 -925.0782 3329.2757 -3023.4423 0 867100 -3023.4506 -3023.4506 93.742082 228.77391 -416.40731 468.85964 -3023.4506 0 867200 -3023.4511 -3023.4511 5.3010584 18.277825 -11.264628 8.8899779 -3023.4511 0 867300 -3023.4511 -3023.4511 5.2697074 0.68519265 13.13619 1.9877393 -3023.4511 0 867400 -3023.4511 -3023.4511 -0.42076921 -1.0645287 -0.084053097 -0.1137258 -3023.4511 0 867500 -3023.4511 -3023.4511 0.24692649 1.0029062 0.29085234 -0.55297909 -3023.4511 0 867600 -3023.4511 -3023.4511 0.13876554 0.099078405 0.054392586 0.26282562 -3023.4511 0 867700 -3023.4511 -3023.4511 -0.016373578 -0.0035949723 -0.028077327 -0.017448434 -3023.4511 0 867800 -3023.4511 -3023.4511 -7.7988156e-05 -0.00020353294 -0.00032425096 0.00029381943 -3023.4511 0 867900 -3023.4511 -3023.4511 -1.6237395e-07 8.4685403e-08 5.2573159e-06 -5.8291231e-06 -3023.4511 0 867974 -3023.4511 -3023.4511 -6.6516034e-07 -3.0397062e-07 -6.7462741e-07 -1.016883e-06 -3023.4511 0 Loop time of 2.78141 on 1 procs for 1051 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 = -3023.15857678 -3023.45114312 -3023.45114312 Force two-norm initial, final = 34.2143 1.31832e-09 Force max component initial, final = 32.751 9.66056e-10 Final line search alpha, max atom move = 1 9.66056e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9918 | 1.9918 | 1.9918 | 0.0 | 71.61 Neigh | 0.41674 | 0.41674 | 0.41674 | 0.0 | 14.98 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 3.64 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.05 Other | | 0.27 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 256 Dangerous builds = 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 : 867974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867974 -3025.6035 -3025.6035 -11531.955 -2553.331 1456.0656 -33498.601 -3025.6035 0 868000 -3025.8578 -3025.8578 3776.4015 7543.9616 4233.4043 -448.1615 -3025.8578 0 868100 -3025.8869 -3025.8869 55.118831 27.671331 -392.21118 529.89634 -3025.8869 0 868200 -3025.8884 -3025.8884 2.1691662 39.151622 -46.011851 13.367727 -3025.8884 0 868300 -3025.8885 -3025.8885 1.6479589 -4.3008263 3.2836372 5.9610658 -3025.8885 0 868400 -3025.8885 -3025.8885 -47.17395 -41.372977 -32.743339 -67.405534 -3025.8885 0 868500 -3025.8885 -3025.8885 -1.7316785 -4.0482091 -1.6389993 0.49217281 -3025.8885 0 868600 -3025.8885 -3025.8885 0.1736195 -2.6196146 -0.79462185 3.935095 -3025.8885 0 868700 -3025.8885 -3025.8885 0.013208479 0.017183491 0.014717386 0.0077245603 -3025.8885 0 868800 -3025.8885 -3025.8885 0.00024484196 0.00025002504 0.00059486974 -0.00011036889 -3025.8885 0 868865 -3025.8885 -3025.8885 3.0564719e-06 -9.9802425e-07 6.168352e-06 3.9990879e-06 -3025.8885 0 Loop time of 2.26383 on 1 procs for 891 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 = -3025.60350546 -3025.88852067 -3025.88852067 Force two-norm initial, final = 33.3884 7.13925e-09 Force max component initial, final = 31.8023 5.85267e-09 Final line search alpha, max atom move = 1 5.85267e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4971 | 1.4971 | 1.4971 | 0.0 | 66.13 Neigh | 0.48988 | 0.48988 | 0.48988 | 0.0 | 21.64 Comm | 0.092734 | 0.092734 | 0.092734 | 0.0 | 4.10 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.05 Other | | 0.1828 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 320 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 : 868865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868865 -3027.8882 -3027.8882 -10774.332 -4279.5424 2465.5702 -30509.025 -3027.8882 0 868900 -3028.1043 -3028.1043 -657.73976 1267.834 -2655.9751 -585.07814 -3028.1043 0 869000 -3028.1223 -3028.1223 54.173294 -346.73905 -106.79644 616.05537 -3028.1223 0 869100 -3028.1229 -3028.1229 -25.934976 -24.821081 -96.370173 43.386327 -3028.1229 0 869200 -3028.123 -3028.123 -17.390334 -20.751825 -37.263837 5.8446607 -3028.123 0 869300 -3028.123 -3028.123 -1.1004297 -1.1309009 -5.5716241 3.4012359 -3028.123 0 869400 -3028.123 -3028.123 -0.09424872 -0.11504793 -0.22136534 0.053667107 -3028.123 0 869425 -3028.123 -3028.123 0.12013272 0.15531652 0.27065593 -0.065574302 -3028.123 0 Loop time of 1.58587 on 1 procs for 560 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 = -3027.88824336 -3028.12296198 -3028.12296198 Force two-norm initial, final = 30.6621 0.000303202 Force max component initial, final = 28.9473 0.000256657 Final line search alpha, max atom move = 1 0.000256657 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89529 | 0.89529 | 0.89529 | 0.0 | 56.45 Neigh | 0.42706 | 0.42706 | 0.42706 | 0.0 | 26.93 Comm | 0.086384 | 0.086384 | 0.086384 | 0.0 | 5.45 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.04 Other | | 0.1763 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 869425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869425 -3029.7263 -3029.7263 -8450.6794 -5901.3369 4020.8896 -23471.591 -3029.7263 0 869500 -3029.8649 -3029.8649 10.93206 541.47618 -1146.1781 637.49814 -3029.8649 0 869600 -3029.8676 -3029.8676 14.128191 -45.457411 37.903007 49.938975 -3029.8676 0 869700 -3029.8677 -3029.8677 -5.8592237 -6.8351883 -11.901632 1.1591494 -3029.8677 0 869800 -3029.8677 -3029.8677 -14.834785 -11.349378 -13.07732 -20.077658 -3029.8677 0 869900 -3029.8677 -3029.8677 1.0584607 2.3065112 0.091589365 0.77728161 -3029.8677 0 870000 -3029.8677 -3029.8677 0.13234899 0.27837871 0.028254122 0.090414125 -3029.8677 0 870100 -3029.8677 -3029.8677 0.28478082 0.24459299 -0.015861255 0.62561073 -3029.8677 0 870200 -3029.8677 -3029.8677 0.070736151 0.092726692 0.069062889 0.050418872 -3029.8677 0 870228 -3029.8677 -3029.8677 0.00015510944 -0.0027558907 0.00066955488 0.0025516641 -3029.8677 0 Loop time of 1.70346 on 1 procs for 803 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.72631979 -3029.86772809 -3029.86772809 Force two-norm initial, final = 24.3185 4.88718e-06 Force max component initial, final = 22.2586 2.61254e-06 Final line search alpha, max atom move = 1 2.61254e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1596 | 1.1596 | 1.1596 | 0.0 | 68.08 Neigh | 0.33092 | 0.33092 | 0.33092 | 0.0 | 19.43 Comm | 0.089999 | 0.089999 | 0.089999 | 0.0 | 5.28 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.1219 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 284 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870228 -3030.8265 -3030.8265 -5387.9368 -7712.7023 5727.2723 -14178.381 -3030.8265 0 870300 -3030.8739 -3030.8739 -123.98638 -401.71502 113.16018 -83.40429 -3030.8739 0 870400 -3030.875 -3030.875 -53.437158 -142.8159 -2.0734143 -15.422158 -3030.875 0 870500 -3030.8751 -3030.8751 7.8087017 14.609878 -4.6319866 13.448213 -3030.8751 0 870600 -3030.8751 -3030.8751 -9.6374262 -12.470218 -10.092786 -6.3492742 -3030.8751 0 870700 -3030.8751 -3030.8751 1.049934 0.49279337 0.66142975 1.9955788 -3030.8751 0 870800 -3030.8751 -3030.8751 0.31584116 0.20184498 0.26684905 0.47882944 -3030.8751 0 870900 -3030.8751 -3030.8751 0.28423319 0.18563467 0.27677798 0.39028692 -3030.8751 0 870953 -3030.8751 -3030.8751 -0.028987313 -0.061068544 0.053643197 -0.079536591 -3030.8751 0 Loop time of 2.4728 on 1 procs for 725 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 = -3030.82652347 -3030.87512809 -3030.87512809 Force two-norm initial, final = 16.7655 0.00012228 Force max component initial, final = 13.4406 7.54019e-05 Final line search alpha, max atom move = 1 7.54019e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7471 | 1.7471 | 1.7471 | 0.0 | 70.65 Neigh | 0.45227 | 0.45227 | 0.45227 | 0.0 | 18.29 Comm | 0.071286 | 0.071286 | 0.071286 | 0.0 | 2.88 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.04 Other | | 0.201 | | | 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: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 228 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870953 -3031.0586 -3031.0586 -1126.892 -7955.8468 7217.321 -2642.1503 -3031.0586 0 871000 -3031.0617 -3031.0617 20.941686 17.74687 8.1318886 36.946299 -3031.0617 0 871100 -3031.0617 -3031.0617 9.5465869 18.110677 1.1112122 9.4178715 -3031.0617 0 871200 -3031.0617 -3031.0617 5.7282705 8.2499221 3.7131295 5.2217598 -3031.0617 0 871300 -3031.0618 -3031.0618 0.041469128 -0.092998814 0.72374445 -0.50633826 -3031.0618 0 871400 -3031.0618 -3031.0618 0.15518442 0.408453 0.29589123 -0.23879097 -3031.0618 0 871426 -3031.0618 -3031.0618 0.072472137 0.015052087 0.04440779 0.15795653 -3031.0618 0 Loop time of 1.83859 on 1 procs for 473 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 = -3031.05859489 -3031.06175008 -3031.06175008 Force two-norm initial, final = 10.5116 0.000178535 Force max component initial, final = 7.54014 0.000149704 Final line search alpha, max atom move = 1 0.000149704 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3554 | 1.3554 | 1.3554 | 0.0 | 73.72 Neigh | 0.23496 | 0.23496 | 0.23496 | 0.0 | 12.78 Comm | 0.083645 | 0.083645 | 0.083645 | 0.0 | 4.55 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.03 Other | | 0.1639 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871426 -3030.544 -3030.544 2769.681 -7662.9495 8412.0859 7559.9065 -3030.544 0 871500 -3030.5583 -3030.5583 -346.57266 -326.4776 -382.49522 -330.74516 -3030.5583 0 871600 -3030.5586 -3030.5586 76.428448 37.714122 -31.603756 223.17498 -3030.5586 0 871700 -3030.5587 -3030.5587 1.616925 13.703176 -5.9475446 -2.9048567 -3030.5587 0 871800 -3030.5587 -3030.5587 0.5847272 -0.38187385 3.0749405 -0.9388851 -3030.5587 0 871900 -3030.5587 -3030.5587 0.10827433 0.078496288 0.14122897 0.10509772 -3030.5587 0 871942 -3030.5587 -3030.5587 -0.0084238601 -0.095183968 -0.062791726 0.13270411 -3030.5587 0 Loop time of 1.09781 on 1 procs for 516 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 = -3030.54404229 -3030.5586732 -3030.5586732 Force two-norm initial, final = 13.1477 0.000167318 Force max component initial, final = 7.97218 0.00012576 Final line search alpha, max atom move = 1 0.00012576 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72861 | 0.72861 | 0.72861 | 0.0 | 66.37 Neigh | 0.23003 | 0.23003 | 0.23003 | 0.0 | 20.95 Comm | 0.040201 | 0.040201 | 0.040201 | 0.0 | 3.66 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.05 Other | | 0.09827 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 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 : 871942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871942 -3029.5786 -3029.5786 5179.0365 -6824.3702 8285.3151 14076.165 -3029.5786 0 872000 -3029.6215 -3029.6215 -14.397102 64.086991 -416.5336 309.2553 -3029.6215 0 872100 -3029.6233 -3029.6233 47.933958 1.8916383 43.485555 98.42468 -3029.6233 0 872200 -3029.6234 -3029.6234 -2.6453616 -9.5137797 -8.9262044 10.503899 -3029.6234 0 872300 -3029.6234 -3029.6234 -0.86001103 1.8743032 1.1846791 -5.6390154 -3029.6234 0 872400 -3029.6234 -3029.6234 -0.88157268 -3.5137885 5.0237533 -4.1546829 -3029.6234 0 872500 -3029.6234 -3029.6234 0.28726339 0.54608981 -0.36433099 0.68003134 -3029.6234 0 872537 -3029.6234 -3029.6234 -0.14506899 0.091257307 -0.392055 -0.13440926 -3029.6234 0 Loop time of 1.2598 on 1 procs for 595 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 = -3029.57856243 -3029.62335843 -3029.62335843 Force two-norm initial, final = 17.3164 0.000437149 Force max component initial, final = 13.3415 0.000371606 Final line search alpha, max atom move = 1 0.000371606 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84254 | 0.84254 | 0.84254 | 0.0 | 66.88 Neigh | 0.27862 | 0.27862 | 0.27862 | 0.0 | 22.12 Comm | 0.045741 | 0.045741 | 0.045741 | 0.0 | 3.63 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.09206 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 215 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 : 872537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872537 -3028.4502 -3028.4502 6349.0711 -5754.5243 7627.3567 17174.381 -3028.4502 0 872600 -3028.5119 -3028.5119 -236.07588 91.878588 -630.93855 -169.16767 -3028.5119 0 872700 -3028.5129 -3028.5129 -139.91481 -43.538927 -11.414741 -364.79076 -3028.5129 0 872800 -3028.513 -3028.513 14.147883 -41.101281 34.184232 49.360699 -3028.513 0 872900 -3028.513 -3028.513 -1.0720384 -2.9682728 -1.7578695 1.5100271 -3028.513 0 873000 -3028.513 -3028.513 -0.5271832 -0.43710315 -0.076556145 -1.0678903 -3028.513 0 873100 -3028.513 -3028.513 0.0087155255 -0.020761639 0.071049018 -0.024140802 -3028.513 0 873200 -3028.513 -3028.513 -0.0058532521 -0.00076525062 -0.024851508 0.0080570022 -3028.513 0 873300 -3028.513 -3028.513 4.4094064e-06 0.0010260834 -0.0007964347 -0.00021642046 -3028.513 0 873400 -3028.513 -3028.513 7.8112424e-08 9.9316174e-07 -1.1137686e-06 3.5494409e-07 -3028.513 0 873440 -3028.513 -3028.513 -2.1416258e-06 -1.169216e-07 -3.5499344e-06 -2.7580213e-06 -3028.513 0 Loop time of 2.75318 on 1 procs for 903 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 = -3028.45017456 -3028.51300873 -3028.51300873 Force two-norm initial, final = 19.3251 4.29935e-09 Force max component initial, final = 16.2813 3.36578e-09 Final line search alpha, max atom move = 1 3.36578e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0549 | 2.0549 | 2.0549 | 0.0 | 74.64 Neigh | 0.31783 | 0.31783 | 0.31783 | 0.0 | 11.54 Comm | 0.075908 | 0.075908 | 0.075908 | 0.0 | 2.76 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.04 Other | | 0.3033 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 873440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873440 -3027.3587 -3027.3587 6212.643 -4830.5274 6505.4938 16962.963 -3027.3587 0 873500 -3027.4177 -3027.4177 -25.68806 -237.05084 86.809705 73.17695 -3027.4177 0 873600 -3027.4194 -3027.4194 36.175254 72.122706 8.5327028 27.870353 -3027.4194 0 873700 -3027.4194 -3027.4194 -5.899028 -13.797533 -0.30942526 -3.5901253 -3027.4194 0 873800 -3027.4194 -3027.4194 -1.5676089 -2.6284896 0.8965231 -2.9708603 -3027.4194 0 873900 -3027.4194 -3027.4194 0.44593694 0.3535906 0.62885943 0.35536079 -3027.4194 0 874000 -3027.4194 -3027.4194 0.9090282 0.83348593 0.97084345 0.92275521 -3027.4194 0 874100 -3027.4194 -3027.4194 0.29459733 0.34560789 0.09291275 0.44527136 -3027.4194 0 874200 -3027.4194 -3027.4194 0.0019442966 0.023880066 -0.013823368 -0.0042238083 -3027.4194 0 874300 -3027.4194 -3027.4194 -6.6647821e-05 -4.8886846e-05 -5.6461485e-05 -9.4595132e-05 -3027.4194 0 874400 -3027.4194 -3027.4194 -3.1904552e-06 -4.3722035e-06 -2.7132694e-06 -2.4858928e-06 -3027.4194 0 874500 -3027.4194 -3027.4194 5.3205988e-09 -1.2828085e-07 4.6084043e-08 9.8158602e-08 -3027.4194 0 874536 -3027.4194 -3027.4194 -5.0201367e-09 -8.6164715e-09 3.0963894e-08 -3.7407833e-08 -3027.4194 0 Loop time of 2.32385 on 1 procs for 1096 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 = -3027.35867721 -3027.41941291 -3027.41941291 Force two-norm initial, final = 18.53 9.17721e-11 Force max component initial, final = 16.0849 3.54696e-11 Final line search alpha, max atom move = 1 3.54696e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 70.96 Neigh | 0.35006 | 0.35006 | 0.35006 | 0.0 | 15.06 Comm | 0.091781 | 0.091781 | 0.091781 | 0.0 | 3.95 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.05 Other | | 0.2316 | | | 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: 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 = 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 : 874536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874536 -3026.416 -3026.416 5490.5613 -3671.5667 5328.7024 14814.548 -3026.416 0 874600 -3026.4617 -3026.4617 89.22229 128.97473 183.42125 -44.729115 -3026.4617 0 874700 -3026.4626 -3026.4626 -17.197507 -41.07937 -13.805651 3.2925011 -3026.4626 0 874800 -3026.4626 -3026.4626 -5.1684834 -3.771649 -5.7511414 -5.9826597 -3026.4626 0 874900 -3026.4626 -3026.4626 -0.66557726 8.3838129 3.4698778 -13.850422 -3026.4626 0 875000 -3026.4626 -3026.4626 0.67176548 1.3530059 1.0669094 -0.40461894 -3026.4626 0 875100 -3026.4626 -3026.4626 -0.0056712518 0.12642746 -0.11999224 -0.023448981 -3026.4626 0 875200 -3026.4626 -3026.4626 0.01039714 0.017087253 0.025708699 -0.011604532 -3026.4626 0 875300 -3026.4626 -3026.4626 -2.6708259e-06 -1.659294e-05 -3.4726711e-06 1.2053134e-05 -3026.4626 0 875374 -3026.4626 -3026.4626 -8.9725931e-08 -6.4348771e-08 -1.6694657e-07 -3.7882453e-08 -3026.4626 0 Loop time of 2.19462 on 1 procs for 838 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 = -3026.41604288 -3026.46259042 -3026.46259042 Force two-norm initial, final = 15.9559 2.56562e-10 Force max component initial, final = 14.0512 1.58372e-10 Final line search alpha, max atom move = 1 1.58372e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 70.43 Neigh | 0.3287 | 0.3287 | 0.3287 | 0.0 | 14.98 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 5.34 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.04 Other | | 0.2019 | | | 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: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 220 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875374 -3025.6837 -3025.6837 4251.1272 -2633.1302 3844.7206 11541.791 -3025.6837 0 875400 -3025.7096 -3025.7096 -963.90466 936.6177 -792.57975 -3035.7519 -3025.7096 0 875500 -3025.7122 -3025.7122 -306.13761 -30.280463 -529.75783 -358.37455 -3025.7122 0 875600 -3025.7123 -3025.7123 -0.76668557 2.4926771 -0.60644781 -4.186286 -3025.7123 0 875700 -3025.7123 -3025.7123 1.1886328 -1.6796396 5.8089606 -0.56342255 -3025.7123 0 875800 -3025.7123 -3025.7123 -0.44539958 -5.3313654 4.1652062 -0.17003948 -3025.7123 0 875900 -3025.7123 -3025.7123 0.0043758398 0.13881011 -0.093818847 -0.031863744 -3025.7123 0 876000 -3025.7123 -3025.7123 0.14009676 0.29836168 -0.031662158 0.15359077 -3025.7123 0 Loop time of 1.32266 on 1 procs for 626 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 = -3025.68374338 -3025.71231771 -3025.71231771 Force two-norm initial, final = 12.2989 0.000394062 Force max component initial, final = 10.9495 0.000283117 Final line search alpha, max atom move = 1 0.000283117 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88171 | 0.88171 | 0.88171 | 0.0 | 66.66 Neigh | 0.22757 | 0.22757 | 0.22757 | 0.0 | 17.21 Comm | 0.081482 | 0.081482 | 0.081482 | 0.0 | 6.16 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.05 Other | | 0.1311 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 184 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 : 876000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876000 -3025.192 -3025.192 2777.0824 -1905.0785 2483.7389 7752.5869 -3025.192 0 876100 -3025.2049 -3025.2049 -232.53089 -535.77238 -64.697714 -97.122573 -3025.2049 0 876200 -3025.2051 -3025.2051 -57.109969 -3.7186277 -41.331516 -126.27976 -3025.2051 0 876300 -3025.2051 -3025.2051 7.124348 6.5602596 17.428951 -2.6161669 -3025.2051 0 876400 -3025.2051 -3025.2051 0.41251768 0.45752365 0.36277262 0.41725676 -3025.2051 0 876500 -3025.2051 -3025.2051 0.34768649 0.31549708 -0.37484769 1.1024101 -3025.2051 0 876600 -3025.2051 -3025.2051 0.00050152062 0.007372563 -0.006416349 0.00054834782 -3025.2051 0 876700 -3025.2051 -3025.2051 -0.001355844 -0.0031854506 -0.0023893766 0.0015072953 -3025.2051 0 876800 -3025.2051 -3025.2051 -3.524393e-06 2.4673824e-05 -3.3874497e-05 -1.3725062e-06 -3025.2051 0 876900 -3025.2051 -3025.2051 -3.1595987e-08 -3.3425776e-08 -2.7828717e-08 -3.3533468e-08 -3025.2051 0 876928 -3025.2051 -3025.2051 -1.3720278e-08 2.5076233e-08 -3.7292211e-08 -2.8944855e-08 -3025.2051 0 Loop time of 2.88751 on 1 procs for 928 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 = -3025.19199705 -3025.20508242 -3025.20508242 Force two-norm initial, final = 8.26115 8.79298e-11 Force max component initial, final = 7.35608 3.53887e-11 Final line search alpha, max atom move = 1 3.53887e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1169 | 2.1169 | 2.1169 | 0.0 | 73.31 Neigh | 0.40493 | 0.40493 | 0.40493 | 0.0 | 14.02 Comm | 0.096995 | 0.096995 | 0.096995 | 0.0 | 3.36 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.014176 | 0.014176 | 0.014176 | 0.0 | 0.49 Other | | 0.2543 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 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 : 876928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876928 -3024.9567 -3024.9567 1367.8304 -799.33961 1238.1718 3664.659 -3024.9567 0 877000 -3024.9598 -3024.9598 -152.7323 155.65494 -327.40268 -286.44916 -3024.9598 0 877100 -3024.9599 -3024.9599 -17.477827 3.1227294 0.7217131 -56.277922 -3024.9599 0 877200 -3024.9599 -3024.9599 1.5081559 -2.1646189 3.251464 3.4376225 -3024.9599 0 877300 -3024.9599 -3024.9599 0.19137299 0.074376904 -0.24391745 0.74365952 -3024.9599 0 877400 -3024.9599 -3024.9599 -0.09524168 -0.058186388 -0.098611068 -0.12892758 -3024.9599 0 877500 -3024.9599 -3024.9599 -0.041872 -0.045484061 -0.12535374 0.045221804 -3024.9599 0 877600 -3024.9599 -3024.9599 -0.0061645883 -0.00381281 -0.0049028479 -0.0097781068 -3024.9599 0 877653 -3024.9599 -3024.9599 0.0003399876 0.0004634216 0.00051225186 4.4289331e-05 -3024.9599 0 Loop time of 1.46874 on 1 procs for 725 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 = -3024.95672914 -3024.95986384 -3024.95986384 Force two-norm initial, final = 3.91062 3.63004e-06 Force max component initial, final = 3.47766 5.98214e-07 Final line search alpha, max atom move = 1 5.98214e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 73.34 Neigh | 0.18098 | 0.18098 | 0.18098 | 0.0 | 12.32 Comm | 0.053775 | 0.053775 | 0.053775 | 0.0 | 3.66 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.1557 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877653 -3024.9818 -3024.9818 -50.160501 76.95634 -16.171772 -211.26607 -3024.9818 0 877700 -3024.9819 -3024.9819 -3.4210287 0.48743906 -2.9878722 -7.762653 -3024.9819 0 877800 -3024.9819 -3024.9819 -0.13388284 0.46542328 0.54373904 -1.4108109 -3024.9819 0 877900 -3024.9819 -3024.9819 0.04192133 0.033960946 0.06294671 0.028856333 -3024.9819 0 878000 -3024.9819 -3024.9819 -0.00447144 -0.14012873 0.11034845 0.016365965 -3024.9819 0 878100 -3024.9819 -3024.9819 0.007636156 0.0072488956 0.0060784256 0.009581147 -3024.9819 0 878200 -3024.9819 -3024.9819 0.0012975915 0.0023058457 0.00068207793 0.00090485089 -3024.9819 0 878300 -3024.9819 -3024.9819 2.152051e-06 1.6743014e-05 5.5841324e-06 -1.5870993e-05 -3024.9819 0 878400 -3024.9819 -3024.9819 6.7932997e-07 3.9672857e-07 9.2313753e-07 7.1812382e-07 -3024.9819 0 878491 -3024.9819 -3024.9819 5.3659418e-08 4.9396433e-08 1.2344399e-07 -1.1862171e-08 -3024.9819 0 Loop time of 2.29611 on 1 procs for 838 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 = -3024.98184883 -3024.98186195 -3024.98186195 Force two-norm initial, final = 0.226072 1.32106e-10 Force max component initial, final = 0.200498 1.17152e-10 Final line search alpha, max atom move = 1 1.17152e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.982 | 1.982 | 1.982 | 0.0 | 86.32 Neigh | 0.037414 | 0.037414 | 0.037414 | 0.0 | 1.63 Comm | 0.0887 | 0.0887 | 0.0887 | 0.0 | 3.86 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.04 Other | | 0.1868 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878491 -3025.2667 -3025.2667 -1636.7643 820.36695 -1374.2349 -4356.4251 -3025.2667 0 878500 -3025.2695 -3025.2695 -1116.4479 -707.98853 -936.12758 -1705.2275 -3025.2695 0 878600 -3025.2708 -3025.2708 -60.666836 -122.2177 5.0304094 -64.813213 -3025.2708 0 878700 -3025.2708 -3025.2708 -4.3991408 2.351342 -10.882883 -4.6658817 -3025.2708 0 878800 -3025.2708 -3025.2708 -6.2095272 -1.0195359 -4.5589432 -13.050102 -3025.2708 0 878900 -3025.2708 -3025.2708 0.56289223 0.4180588 -0.15676728 1.4273852 -3025.2708 0 879000 -3025.2708 -3025.2708 -0.10252041 -0.10624451 0.12207108 -0.32338779 -3025.2708 0 879100 -3025.2708 -3025.2708 -0.0019829793 -0.031043163 -0.034417281 0.059511507 -3025.2708 0 879200 -3025.2708 -3025.2708 -0.0021253637 0.029108363 -0.02621005 -0.0092744043 -3025.2708 0 879300 -3025.2708 -3025.2708 -0.00024522529 -0.0051514636 -0.00015153309 0.0045673208 -3025.2708 0 879400 -3025.2708 -3025.2708 0.00010649607 0.0017963749 0.00023547445 -0.0017123611 -3025.2708 0 879500 -3025.2708 -3025.2708 5.9149444e-05 9.414979e-05 -0.00017034348 0.00025364202 -3025.2708 0 879534 -3025.2708 -3025.2708 1.2126105e-05 1.8787541e-05 -6.4155291e-05 8.1746063e-05 -3025.2708 0 Loop time of 3.53706 on 1 procs for 1043 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 = -3025.26673973 -3025.27083574 -3025.27083574 Force two-norm initial, final = 4.57652 1.86029e-07 Force max component initial, final = 4.13438 7.75799e-08 Final line search alpha, max atom move = 1 7.75799e-08 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8526 | 2.8526 | 2.8526 | 0.0 | 80.65 Neigh | 0.24656 | 0.24656 | 0.24656 | 0.0 | 6.97 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 3.12 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.03 Other | | 0.3258 | | | 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: 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 = 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 : 879534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879534 -3025.8053 -3025.8053 -2727.7875 2057.4602 -2485.9305 -7754.8921 -3025.8053 0 879600 -3025.8193 -3025.8193 180.41742 -172.43505 340.82533 372.86197 -3025.8193 0 879700 -3025.8196 -3025.8196 -154.96689 -278.91356 10.442775 -196.42989 -3025.8196 0 879800 -3025.8196 -3025.8196 3.5717745 8.4071703 -4.3425192 6.6506725 -3025.8196 0 879900 -3025.8196 -3025.8196 0.90527324 1.3854918 0.50657774 0.82375023 -3025.8196 0 880000 -3025.8196 -3025.8196 -0.19789032 -0.12386184 -0.1713841 -0.29842503 -3025.8196 0 880100 -3025.8196 -3025.8196 0.0025724573 0.016890063 0.0049296661 -0.014102357 -3025.8196 0 880200 -3025.8196 -3025.8196 0.0011823244 -0.003770281 0.012379805 -0.0050625504 -3025.8196 0 880203 -3025.8196 -3025.8196 -0.00049860668 0.0021500958 -0.00053775877 -0.0031081571 -3025.8196 0 Loop time of 1.50376 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 = -3025.80526776 -3025.81959988 -3025.81959988 Force two-norm initial, final = 8.30285 4.41264e-06 Force max component initial, final = 7.35907 2.94958e-06 Final line search alpha, max atom move = 1 2.94958e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 66.79 Neigh | 0.30337 | 0.30337 | 0.30337 | 0.0 | 20.17 Comm | 0.093152 | 0.093152 | 0.093152 | 0.0 | 6.19 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.05 Other | | 0.102 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 880203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880203 -3026.5787 -3026.5787 -4134.8839 2605.9051 -3730.8382 -11279.719 -3026.5787 0 880300 -3026.608 -3026.608 -16.720795 7.6763522 -82.545288 24.706551 -3026.608 0 880400 -3026.6082 -3026.6082 6.105889 5.9548456 7.2833217 5.0794997 -3026.6082 0 880500 -3026.6082 -3026.6082 0.35341631 0.16027695 -0.73152465 1.6314966 -3026.6082 0 880600 -3026.6082 -3026.6082 1.5479029 2.0796413 0.7073804 1.856687 -3026.6082 0 880700 -3026.6082 -3026.6082 0.78710942 0.66722399 1.4644411 0.22966318 -3026.6082 0 880800 -3026.6082 -3026.6082 -0.037093582 -0.02773548 -0.027811706 -0.05573356 -3026.6082 0 880900 -3026.6082 -3026.6082 -0.0085461746 -0.016602523 -0.0038798093 -0.0051561912 -3026.6082 0 881000 -3026.6082 -3026.6082 2.2849327e-06 2.6384899e-06 2.7262055e-06 1.4901028e-06 -3026.6082 0 881090 -3026.6082 -3026.6082 4.8998894e-08 8.9651108e-09 2.220448e-07 -8.4013231e-08 -3026.6082 0 Loop time of 2.41133 on 1 procs for 887 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 = -3026.57865529 -3026.60822747 -3026.60822747 Force two-norm initial, final = 12.0095 2.33339e-10 Force max component initial, final = 10.7026 2.10652e-10 Final line search alpha, max atom move = 1 2.10652e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8237 | 1.8237 | 1.8237 | 0.0 | 75.63 Neigh | 0.28931 | 0.28931 | 0.28931 | 0.0 | 12.00 Comm | 0.064436 | 0.064436 | 0.064436 | 0.0 | 2.67 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.04 Other | | 0.2326 | | | 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: 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 = 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 : 881090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881090 -3027.5508 -3027.5508 -5040.2782 3566.6629 -4863.6983 -13823.799 -3027.5508 0 881100 -3027.585 -3027.585 -8298.1243 -2104.7027 -13804.09 -8985.5801 -3027.585 0 881200 -3027.5964 -3027.5964 6.7466031 71.804084 -39.219786 -12.344488 -3027.5964 0 881300 -3027.5964 -3027.5964 -26.09851 4.0351128 -47.678156 -34.652485 -3027.5964 0 881400 -3027.5964 -3027.5964 3.4327475 -6.507227 14.327774 2.4776959 -3027.5964 0 881500 -3027.5965 -3027.5965 -0.53724326 1.1834404 -5.1887828 2.3936126 -3027.5965 0 881600 -3027.5965 -3027.5965 -0.92634927 -0.85845278 -0.46072551 -1.4598695 -3027.5965 0 881700 -3027.5965 -3027.5965 -0.14982626 -0.32234328 -0.048916065 -0.078219443 -3027.5965 0 881800 -3027.5965 -3027.5965 0.0011975426 -0.09719531 0.060367708 0.040420229 -3027.5965 0 881900 -3027.5965 -3027.5965 -2.4898804e-05 8.990121e-05 -2.9148342e-05 -0.00013544928 -3027.5965 0 882000 -3027.5965 -3027.5965 1.916361e-08 1.9003737e-07 -1.3167053e-07 -8.7601239e-10 -3027.5965 0 882021 -3027.5965 -3027.5965 4.0668583e-08 3.54796e-08 1.169328e-08 7.4832868e-08 -3027.5965 0 Loop time of 1.92311 on 1 procs for 931 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 = -3027.55079365 -3027.59645086 -3027.59645086 Force two-norm initial, final = 14.8883 1.14135e-10 Force max component initial, final = 13.1141 7.09937e-11 Final line search alpha, max atom move = 1 7.09937e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4126 | 1.4126 | 1.4126 | 0.0 | 73.45 Neigh | 0.28687 | 0.28687 | 0.28687 | 0.0 | 14.92 Comm | 0.065964 | 0.065964 | 0.065964 | 0.0 | 3.43 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.05 Other | | 0.1564 | | | 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: 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 = 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 : 882021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882021 -3028.6508 -3028.6508 -5723.5469 4402.068 -5977.6272 -15595.081 -3028.6508 0 882100 -3028.7082 -3028.7082 363.50382 366.3851 5.6433335 718.48303 -3028.7082 0 882200 -3028.7088 -3028.7088 150.96635 123.00611 154.24103 175.65192 -3028.7088 0 882300 -3028.7088 -3028.7088 -20.965836 -11.073521 -46.338356 -5.4856307 -3028.7088 0 882400 -3028.7088 -3028.7088 26.813232 46.029777 18.009751 16.400169 -3028.7088 0 882500 -3028.7088 -3028.7088 0.075051574 -0.13557764 0.23117981 0.12955256 -3028.7088 0 882600 -3028.7088 -3028.7088 0.045448195 0.035168677 0.040868773 0.060307134 -3028.7088 0 882700 -3028.7088 -3028.7088 0.034749002 0.03641737 0.011210848 0.056618786 -3028.7088 0 882800 -3028.7088 -3028.7088 -0.0016434017 -0.0021509998 -0.0023880988 -0.00039110642 -3028.7088 0 882900 -3028.7088 -3028.7088 -3.1814164e-07 -3.2194949e-07 -1.5385833e-07 -4.7861711e-07 -3028.7088 0 882910 -3028.7088 -3028.7088 1.3240699e-07 -6.7158209e-08 7.5038282e-07 -2.8600365e-07 -3028.7088 0 Loop time of 2.4831 on 1 procs for 889 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 = -3028.65083178 -3028.70876614 -3028.70876614 Force two-norm initial, final = 17.0167 9.45659e-10 Force max component initial, final = 14.7911 7.11576e-10 Final line search alpha, max atom move = 1 7.11576e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8039 | 1.8039 | 1.8039 | 0.0 | 72.65 Neigh | 0.34483 | 0.34483 | 0.34483 | 0.0 | 13.89 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 4.16 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.04 Other | | 0.23 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 882910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882910 -3029.7591 -3029.7591 -5617.3204 5469.1014 -6932.7088 -15388.354 -3029.7591 0 883000 -3029.8162 -3029.8162 -149.16605 -229.23288 0.30819565 -218.57347 -3029.8162 0 883100 -3029.8166 -3029.8166 24.477603 26.092649 29.292863 18.047296 -3029.8166 0 883200 -3029.8166 -3029.8166 -3.1093432 -3.8897097 -4.6195631 -0.81875666 -3029.8166 0 883300 -3029.8166 -3029.8166 2.6460105 3.7200972 -0.61699551 4.8349299 -3029.8166 0 883400 -3029.8166 -3029.8166 0.90638817 2.8292046 1.442035 -1.5520751 -3029.8166 0 883500 -3029.8166 -3029.8166 0.14957024 0.0037544586 0.4568421 -0.011885834 -3029.8166 0 883600 -3029.8166 -3029.8166 0.020105881 0.024636725 0.037941008 -0.0022600891 -3029.8166 0 883700 -3029.8166 -3029.8166 0.0004388154 -0.037657804 0.045768741 -0.0067944912 -3029.8166 0 883800 -3029.8166 -3029.8166 -4.6658492e-06 9.1240411e-06 -3.2283201e-05 9.1616129e-06 -3029.8166 0 883900 -3029.8166 -3029.8166 6.5683581e-07 4.2230324e-06 -2.892948e-06 6.4042303e-07 -3029.8166 0 883998 -3029.8166 -3029.8166 1.5988367e-08 5.8304473e-08 2.5204067e-08 -3.5543438e-08 -3029.8166 0 Loop time of 2.95248 on 1 procs for 1088 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 = -3029.75908943 -3029.81657531 -3029.81657531 Force two-norm initial, final = 17.4349 1.00827e-10 Force max component initial, final = 14.5913 5.52611e-11 Final line search alpha, max atom move = 1 5.52611e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1573 | 2.1573 | 2.1573 | 0.0 | 73.07 Neigh | 0.37087 | 0.37087 | 0.37087 | 0.0 | 12.56 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 3.65 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.04 Other | | 0.3149 | | | 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: 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 = 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 : 883998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883998 -3030.6778 -3030.6778 -4492.9512 6485.718 -7623.6247 -12340.947 -3030.6778 0 884000 -3030.6813 -3030.6813 -1987.1509 -3199.8111 -2042.8995 -718.74221 -3030.6813 0 884100 -3030.7164 -3030.7164 102.51677 -61.120545 203.75015 164.9207 -3030.7164 0 884200 -3030.7166 -3030.7166 -0.98239903 -7.0695949 -13.25654 17.378938 -3030.7166 0 884300 -3030.7166 -3030.7166 -3.2226258 -4.1577325 -11.189165 5.6790202 -3030.7166 0 884400 -3030.7166 -3030.7166 6.8011915 0.56390538 9.165145 10.674524 -3030.7166 0 884500 -3030.7166 -3030.7166 0.6300052 1.1889827 -0.60899282 1.3100257 -3030.7166 0 884591 -3030.7166 -3030.7166 -0.00061084307 -0.00080609479 0.0052318575 -0.006258292 -3030.7166 0 Loop time of 1.34126 on 1 procs for 593 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 = -3030.6777985 -3030.71656486 -3030.71656486 Force two-norm initial, final = 15.5245 1.52643e-05 Force max component initial, final = 11.6989 5.93306e-06 Final line search alpha, max atom move = 1 5.93306e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95778 | 0.95778 | 0.95778 | 0.0 | 71.41 Neigh | 0.22057 | 0.22057 | 0.22057 | 0.0 | 16.44 Comm | 0.047929 | 0.047929 | 0.047929 | 0.0 | 3.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.1141 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 884591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884591 -3031.1354 -3031.1354 -2129.7018 7462.8351 -7809.3496 -6042.5909 -3031.1354 0 884600 -3031.1433 -3031.1433 -690.27892 -1626.496 -59.784738 -384.556 -3031.1433 0 884700 -3031.1459 -3031.1459 -497.07913 -418.52193 -440.03869 -632.67676 -3031.1459 0 884800 -3031.146 -3031.146 14.863341 26.420049 -3.1724166 21.34239 -3031.146 0 884900 -3031.146 -3031.146 -1.0340173 -2.2077143 1.7170086 -2.6113463 -3031.146 0 885000 -3031.146 -3031.146 -0.057394096 -0.074776148 -0.096418954 -0.00098718626 -3031.146 0 885100 -3031.146 -3031.146 -0.019256417 -0.028384042 0.010159838 -0.039545045 -3031.146 0 885200 -3031.146 -3031.146 -3.3089729e-05 -8.9362606e-05 0.00016812766 -0.00017803424 -3031.146 0 885249 -3031.146 -3031.146 8.588884e-05 0.00013064252 7.6323893e-05 5.0700112e-05 -3031.146 0 Loop time of 1.82086 on 1 procs for 658 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 = -3031.13544283 -3031.14604689 -3031.14604689 Force two-norm initial, final = 11.8763 1.60842e-07 Force max component initial, final = 7.40169 1.23781e-07 Final line search alpha, max atom move = 1 1.23781e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 63.14 Neigh | 0.43264 | 0.43264 | 0.43264 | 0.0 | 23.76 Comm | 0.074193 | 0.074193 | 0.074193 | 0.0 | 4.07 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.04 Other | | 0.1634 | | | 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: 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 = 216 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 : 885249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885249 -3030.8509 -3030.8509 1594.9034 8073.7405 -7311.0251 4021.9947 -3030.8509 0 885300 -3030.856 -3030.856 236.80575 350.86424 132.94229 226.61071 -3030.856 0 885400 -3030.8562 -3030.8562 -10.662802 -83.610934 35.336535 16.285991 -3030.8562 0 885500 -3030.8562 -3030.8562 -4.4327103 -5.0876247 -9.3063165 1.0958104 -3030.8562 0 885571 -3030.8562 -3030.8562 -1.6364747 -2.0548563 -1.1121852 -1.7423826 -3030.8562 0 Loop time of 0.856637 on 1 procs for 322 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 = -3030.85087305 -3030.85621704 -3030.85621704 Force two-norm initial, final = 11.0728 0.00285236 Force max component initial, final = 7.65161 0.00194712 Final line search alpha, max atom move = 1 0.00194712 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51616 | 0.51616 | 0.51616 | 0.0 | 60.25 Neigh | 0.23542 | 0.23542 | 0.23542 | 0.0 | 27.48 Comm | 0.047148 | 0.047148 | 0.047148 | 0.0 | 5.50 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.05743 | | | 6.70 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: 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 = 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 : 885571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885571 -3029.6769 -3029.6769 6110.591 7883.2493 -6169.9883 16618.512 -3029.6769 0 885600 -3029.733 -3029.733 -1975.9504 -2480.7056 -4272.8755 825.73001 -3029.733 0 885700 -3029.7389 -3029.7389 -50.387376 -222.44033 -21.32435 92.602547 -3029.7389 0 885800 -3029.739 -3029.739 -5.5086355 -7.6791552 17.271058 -26.11781 -3029.739 0 885900 -3029.739 -3029.739 -34.871348 -49.564677 -35.196755 -19.852614 -3029.739 0 886000 -3029.739 -3029.739 -0.85189457 -1.3176126 -0.45774196 -0.78032911 -3029.739 0 886100 -3029.739 -3029.739 -0.66086238 -0.97513561 -0.33120457 -0.67624697 -3029.739 0 886200 -3029.739 -3029.739 -0.043010871 -0.0042372665 -0.0098971381 -0.11489821 -3029.739 0 886300 -3029.739 -3029.739 -0.019602604 -0.012247558 -0.015921839 -0.030638416 -3029.739 0 886367 -3029.739 -3029.739 3.3584443e-06 0.00011017338 -0.00010357847 3.4804302e-06 -3029.739 0 Loop time of 1.97526 on 1 procs for 796 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 = -3029.67689501 -3029.73904924 -3029.73904924 Force two-norm initial, final = 19.0804 1.4966e-07 Force max component initial, final = 15.7506 1.04432e-07 Final line search alpha, max atom move = 1 1.04432e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3265 | 1.3265 | 1.3265 | 0.0 | 67.15 Neigh | 0.32098 | 0.32098 | 0.32098 | 0.0 | 16.25 Comm | 0.081182 | 0.081182 | 0.081182 | 0.0 | 4.11 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.2455 | | | 12.43 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: 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 = 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 : 886367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886367 -3027.7319 -3027.7319 10413.52 6897.0442 -4561.6867 28905.203 -3027.7319 0 886400 -3027.8927 -3027.8927 1259.9447 1483.1335 -2013.2634 4309.964 -3027.8927 0 886500 -3027.9053 -3027.9053 -72.813525 -223.32054 -62.374478 67.254446 -3027.9053 0 886600 -3027.9057 -3027.9057 1.4552433 3.8285739 5.0000079 -4.4628521 -3027.9057 0 886700 -3027.9057 -3027.9057 -69.49404 -50.982338 -110.40747 -47.092315 -3027.9057 0 886800 -3027.9057 -3027.9057 -5.1612486 -5.2134057 -5.0496718 -5.2206683 -3027.9057 0 886900 -3027.9057 -3027.9057 2.0044866 2.0856853 1.2202356 2.7075389 -3027.9057 0 887000 -3027.9057 -3027.9057 -0.44668751 0.10313041 -0.2798051 -1.1633879 -3027.9057 0 887100 -3027.9057 -3027.9057 -0.031384635 0.055686968 -0.082080979 -0.067759896 -3027.9057 0 887154 -3027.9057 -3027.9057 -0.11579279 -0.12463924 -0.12506201 -0.097677117 -3027.9057 0 Loop time of 1.89806 on 1 procs for 787 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 = -3027.731853 -3027.90573245 -3027.90573245 Force two-norm initial, final = 29.8281 0.000193337 Force max component initial, final = 27.4021 0.00011862 Final line search alpha, max atom move = 1 0.00011862 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3116 | 1.3116 | 1.3116 | 0.0 | 69.10 Neigh | 0.34708 | 0.34708 | 0.34708 | 0.0 | 18.29 Comm | 0.060542 | 0.060542 | 0.060542 | 0.0 | 3.19 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.05 Other | | 0.1777 | | | 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: 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 = 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 : 887154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887154 -3025.3372 -3025.3372 13406.693 5123.2837 -3002.4515 38099.247 -3025.3372 0 887200 -3025.611 -3025.611 -93.44924 628.22361 -1224.9769 316.40554 -3025.611 0 887300 -3025.6198 -3025.6198 -318.82656 -10.769846 -336.45106 -609.25876 -3025.6198 0 887400 -3025.6202 -3025.6202 -3.8666842 4.0820703 -31.419547 15.737424 -3025.6202 0 887500 -3025.6202 -3025.6202 -28.073409 -5.8191868 -46.581634 -31.819405 -3025.6202 0 887600 -3025.6202 -3025.6202 -0.58053646 -1.517771 -3.4155785 3.1917401 -3025.6202 0 887700 -3025.6202 -3025.6202 -1.2169902 -2.9767029 -2.2697594 1.5954917 -3025.6202 0 887800 -3025.6202 -3025.6202 0.022506711 0.028861237 -0.0098015901 0.048460487 -3025.6202 0 887900 -3025.6202 -3025.6202 0.00014649482 0.00063167657 0.00058335111 -0.00077554323 -3025.6202 0 888000 -3025.6202 -3025.6202 -2.2603918e-07 -2.3317878e-06 4.3085214e-06 -2.6548512e-06 -3025.6202 0 888100 -3025.6202 -3025.6202 -6.5195947e-08 -1.9947078e-08 -1.8082521e-07 5.184447e-09 -3025.6202 0 Loop time of 2.58076 on 1 procs for 946 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 = -3025.33720142 -3025.62020617 -3025.62020617 Force two-norm initial, final = 38.3085 2.28924e-10 Force max component initial, final = 36.1326 1.71588e-10 Final line search alpha, max atom move = 1 1.71588e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8287 | 1.8287 | 1.8287 | 0.0 | 70.86 Neigh | 0.3867 | 0.3867 | 0.3867 | 0.0 | 14.98 Comm | 0.09451 | 0.09451 | 0.09451 | 0.0 | 3.66 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.04 Other | | 0.2695 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 888100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888100 -3022.8261 -3022.8261 14660.467 3141.9506 -1757.2613 42596.712 -3022.8261 0 888200 -3023.1625 -3023.1625 -589.67116 1365.0746 -360.4118 -2773.6763 -3023.1625 0 888300 -3023.1659 -3023.1659 -77.073959 59.116483 -101.10475 -189.23361 -3023.1659 0 888400 -3023.166 -3023.166 -30.301724 -74.475099 -16.399078 -0.030995636 -3023.166 0 888500 -3023.166 -3023.166 36.602036 -48.391171 119.1693 39.027977 -3023.166 0 888600 -3023.166 -3023.166 0.94990823 2.1689218 1.2674433 -0.58664046 -3023.166 0 888700 -3023.166 -3023.166 -0.0030923132 0.45089657 -0.70384717 0.24367366 -3023.166 0 888800 -3023.166 -3023.166 0.0018382521 0.00072227536 0.0060365142 -0.0012440334 -3023.166 0 888808 -3023.166 -3023.166 -0.00036266445 -0.0053309742 -0.0014641849 0.0057071658 -3023.166 0 Loop time of 1.9754 on 1 procs for 708 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 = -3022.82608761 -3023.16596511 -3023.16596511 Force two-norm initial, final = 42.477 7.95993e-06 Force max component initial, final = 40.4192 5.41491e-06 Final line search alpha, max atom move = 1 5.41491e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 62.25 Neigh | 0.50788 | 0.50788 | 0.50788 | 0.0 | 25.71 Comm | 0.080471 | 0.080471 | 0.080471 | 0.0 | 4.07 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.04 Other | | 0.1564 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 888808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888808 -3020.4145 -3020.4145 14552.852 1249.2977 -878.61974 43287.877 -3020.4145 0 888900 -3020.7545 -3020.7545 73.494692 20.434717 26.133741 173.91562 -3020.7545 0 889000 -3020.7565 -3020.7565 -57.310014 -171.30484 -40.462662 39.837462 -3020.7565 0 889100 -3020.7565 -3020.7565 -3.346052 4.0918856 -32.589551 18.45951 -3020.7565 0 889200 -3020.7565 -3020.7565 -6.6237528 -3.7591324 -9.6776 -6.434526 -3020.7565 0 889300 -3020.7565 -3020.7565 -0.55737812 -0.45227461 0.48729492 -1.7071547 -3020.7565 0 889400 -3020.7565 -3020.7565 0.4870604 0.548237 0.11947767 0.79346653 -3020.7565 0 889500 -3020.7565 -3020.7565 -0.096598968 0.084187867 -0.42003025 0.046045478 -3020.7565 0 889600 -3020.7565 -3020.7565 0.036493581 -0.2949885 0.1476961 0.25677314 -3020.7565 0 889700 -3020.7565 -3020.7565 0.00074250364 0.00097424337 0.00096298282 0.00029028474 -3020.7565 0 889800 -3020.7565 -3020.7565 3.3495202e-06 1.2896175e-05 2.1435863e-06 -4.9912006e-06 -3020.7565 0 889900 -3020.7565 -3020.7565 -4.8566681e-07 -6.7289839e-08 3.2401356e-07 -1.7137241e-06 -3020.7565 0 Loop time of 2.77712 on 1 procs for 1092 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 = -3020.41449233 -3020.75651536 -3020.75651536 Force two-norm initial, final = 43.0131 2.6776e-09 Force max component initial, final = 41.0992 1.62697e-09 Final line search alpha, max atom move = 1 1.62697e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0061 | 2.0061 | 2.0061 | 0.0 | 72.24 Neigh | 0.36752 | 0.36752 | 0.36752 | 0.0 | 13.23 Comm | 0.096909 | 0.096909 | 0.096909 | 0.0 | 3.49 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0092874 | 0.0092874 | 0.0092874 | 0.0 | 0.33 Other | | 0.2971 | | | 10.70 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: 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 = 280 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 : 889900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889900 -3018.2178 -3018.2178 13630.139 12.43356 -328.87411 41206.857 -3018.2178 0 890000 -3018.5218 -3018.5218 579.03975 2675.1941 711.46917 -1649.544 -3018.5218 0 890100 -3018.5235 -3018.5235 -45.768981 -26.016386 -56.011338 -55.27922 -3018.5235 0 890200 -3018.5236 -3018.5236 -3.4593112 -5.1986594 9.40711 -14.586384 -3018.5236 0 890300 -3018.5236 -3018.5236 5.6970249 17.521116 -3.0843298 2.6542889 -3018.5236 0 890400 -3018.5236 -3018.5236 0.80777598 1.1140126 1.1772802 0.13203512 -3018.5236 0 890500 -3018.5236 -3018.5236 0.21954491 0.23567144 0.21899641 0.20396687 -3018.5236 0 890600 -3018.5236 -3018.5236 0.36882884 0.43030992 0.080138732 0.59603788 -3018.5236 0 890700 -3018.5236 -3018.5236 -0.0098225896 -0.1361159 0.023954433 0.082693703 -3018.5236 0 890800 -3018.5236 -3018.5236 -5.1649737e-05 -9.6664032e-05 -0.00017381932 0.00011553414 -3018.5236 0 890900 -3018.5236 -3018.5236 -2.4676763e-07 -5.9221412e-07 -4.8795872e-07 3.3986995e-07 -3018.5236 0 890976 -3018.5236 -3018.5236 -7.4755117e-08 -1.750328e-07 -2.0296146e-09 -4.7202933e-08 -3018.5236 0 Loop time of 2.48203 on 1 procs for 1076 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 = -3018.21783648 -3018.52357391 -3018.52357391 Force two-norm initial, final = 40.8931 2.13286e-10 Force max component initial, final = 39.1476 1.66403e-10 Final line search alpha, max atom move = 1 1.66403e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7582 | 1.7582 | 1.7582 | 0.0 | 70.84 Neigh | 0.34772 | 0.34772 | 0.34772 | 0.0 | 14.01 Comm | 0.088343 | 0.088343 | 0.088343 | 0.0 | 3.56 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.05 Other | | 0.2863 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 266 Dangerous builds = 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 : 890976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890976 -3016.2753 -3016.2753 12256.218 -854.40659 -50.478413 37673.538 -3016.2753 0 891000 -3016.5045 -3016.5045 -3696.1896 -5519.1711 -4995.5796 -573.81816 -3016.5045 0 891100 -3016.5288 -3016.5288 39.878326 261.50672 -100.60594 -41.265795 -3016.5288 0 891200 -3016.5291 -3016.5291 -44.126031 -97.3867 -25.608293 -9.3830989 -3016.5291 0 891300 -3016.5291 -3016.5291 -3.2767029 16.854688 -57.055533 30.370736 -3016.5291 0 891400 -3016.5291 -3016.5291 -0.80896123 -0.38347469 -1.3514272 -0.69198176 -3016.5291 0 891500 -3016.5291 -3016.5291 0.13886612 -0.40836824 0.51198514 0.31298146 -3016.5291 0 891540 -3016.5291 -3016.5291 0.093214104 0.21002393 -0.039291597 0.10890998 -3016.5291 0 Loop time of 1.44503 on 1 procs for 564 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 = -3016.27527034 -3016.52914293 -3016.52914293 Force two-norm initial, final = 37.3617 0.000270359 Force max component initial, final = 35.8123 0.000199778 Final line search alpha, max atom move = 1 0.000199778 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92243 | 0.92243 | 0.92243 | 0.0 | 63.83 Neigh | 0.34313 | 0.34313 | 0.34313 | 0.0 | 23.75 Comm | 0.056605 | 0.056605 | 0.056605 | 0.0 | 3.92 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.04 Other | | 0.1221 | | | 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: 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 = 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 : 891540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891540 -3016.2997 -3016.2997 1321.6586 399.58675 -438.98041 4004.3696 -3016.2997 0 891600 -3016.3028 -3016.3028 -145.7887 -384.41536 -141.23274 88.28199 -3016.3028 0 891700 -3016.3029 -3016.3029 -5.5404916 -48.620154 25.266641 6.732038 -3016.3029 0 891800 -3016.3029 -3016.3029 1.6816871 -3.5800453 5.1534925 3.4716142 -3016.3029 0 891900 -3016.3029 -3016.3029 -0.11626491 -0.554421 0.035930311 0.16969596 -3016.3029 0 892000 -3016.3029 -3016.3029 0.016343176 -0.0024930424 0.042884485 0.0086380863 -3016.3029 0 892100 -3016.3029 -3016.3029 0.0019234664 -3.0367461e-05 0.0054092575 0.00039150922 -3016.3029 0 892200 -3016.3029 -3016.3029 0.00097875335 0.0015685903 0.00018319074 0.001184479 -3016.3029 0 892261 -3016.3029 -3016.3029 -8.0191413e-07 -3.5621815e-07 -2.0183645e-06 -3.1159765e-08 -3016.3029 0 Loop time of 2.02192 on 1 procs for 721 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 = -3016.2996554 -3016.30286631 -3016.30286631 Force two-norm initial, final = 4.00631 2.78508e-08 Force max component initial, final = 3.8087 6.29491e-09 Final line search alpha, max atom move = 1 6.29491e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5279 | 1.5279 | 1.5279 | 0.0 | 75.57 Neigh | 0.21792 | 0.21792 | 0.21792 | 0.0 | 10.78 Comm | 0.08851 | 0.08851 | 0.08851 | 0.0 | 4.38 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.04 Other | | 0.1866 | | | 9.23 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: 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 = 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 : 892261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892261 -3014.3767 -3014.3767 10745.569 -1210.6047 19.642069 33427.668 -3014.3767 0 892300 -3014.5605 -3014.5605 -379.00772 1693.3557 -4217.4661 1387.0872 -3014.5605 0 892400 -3014.5754 -3014.5754 32.013442 49.980533 24.198963 21.86083 -3014.5754 0 892500 -3014.5757 -3014.5757 8.9875274 36.779822 -75.146693 65.329454 -3014.5757 0 892600 -3014.5757 -3014.5757 -3.2734075 3.2693113 4.5379472 -17.627481 -3014.5757 0 892700 -3014.5757 -3014.5757 0.20163328 3.4940992 1.5345992 -4.4237986 -3014.5757 0 892800 -3014.5757 -3014.5757 -0.017939145 -7.7785968 10.565388 -2.8406087 -3014.5757 0 892900 -3014.5757 -3014.5757 0.066548721 0.05273401 0.036055102 0.11085705 -3014.5757 0 893000 -3014.5757 -3014.5757 1.7609761e-05 -0.00059956673 -0.00086261345 0.0015150095 -3014.5757 0 893053 -3014.5757 -3014.5757 -0.00033645837 -0.00034406738 -0.00029171052 -0.00037359721 -3014.5757 0 Loop time of 1.835 on 1 procs for 792 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 = -3014.37670424 -3014.57567854 -3014.57567854 Force two-norm initial, final = 33.1338 5.60638e-07 Force max component initial, final = 31.7964 3.55362e-07 Final line search alpha, max atom move = 1 3.55362e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2599 | 1.2599 | 1.2599 | 0.0 | 68.66 Neigh | 0.34411 | 0.34411 | 0.34411 | 0.0 | 18.75 Comm | 0.060194 | 0.060194 | 0.060194 | 0.0 | 3.28 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.05 Other | | 0.1697 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 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 : 893053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893053 -3012.9698 -3012.9698 8984.8527 -1577.4823 52.941563 28479.099 -3012.9698 0 893100 -3013.1109 -3013.1109 -709.20203 -1058.6364 -973.06968 -95.900018 -3013.1109 0 893200 -3013.1157 -3013.1157 18.344946 -76.284416 128.78584 2.533415 -3013.1157 0 893300 -3013.1159 -3013.1159 -11.778264 -11.723948 -11.209316 -12.401527 -3013.1159 0 893400 -3013.116 -3013.116 1.1204669 -1.0836427 -0.67936594 5.1244094 -3013.116 0 893500 -3013.116 -3013.116 0.27913357 1.5006054 0.20867015 -0.87187488 -3013.116 0 893600 -3013.116 -3013.116 0.5006294 0.28997623 -0.69064839 1.9025604 -3013.116 0 893700 -3013.116 -3013.116 0.25866329 0.74916901 0.64769822 -0.62087737 -3013.116 0 893800 -3013.116 -3013.116 0.091715509 0.029629946 0.13330382 0.11221276 -3013.116 0 893900 -3013.116 -3013.116 0.00082209009 0.0018102746 -0.0042684364 0.0049244321 -3013.116 0 893991 -3013.116 -3013.116 0.025444445 0.051388014 0.011850841 0.013094481 -3013.116 0 Loop time of 2.18526 on 1 procs for 938 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 = -3012.96981331 -3013.11595739 -3013.11595739 Force two-norm initial, final = 28.2445 5.2737e-05 Force max component initial, final = 27.1033 4.89299e-05 Final line search alpha, max atom move = 1 4.89299e-05 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6728 | 1.6728 | 1.6728 | 0.0 | 76.55 Neigh | 0.2822 | 0.2822 | 0.2822 | 0.0 | 12.91 Comm | 0.066056 | 0.066056 | 0.066056 | 0.0 | 3.02 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.05 Other | | 0.1629 | | | 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: 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 = 230 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893991 -3011.8107 -3011.8107 7357.3892 -1670.248 123.89638 23618.519 -3011.8107 0 894000 -3011.8891 -3011.8891 -7376.5017 -2502.7538 -17963.031 -1663.7206 -3011.8891 0 894100 -3011.9119 -3011.9119 -96.896115 -51.73656 -11.459106 -227.49268 -3011.9119 0 894200 -3011.9124 -3011.9124 16.174155 -99.920363 77.376783 71.066045 -3011.9124 0 894300 -3011.9124 -3011.9124 -2.0134585 2.1583575 -3.9768427 -4.2218902 -3011.9124 0 894400 -3011.9124 -3011.9124 0.44683981 -0.45509718 13.610896 -11.81528 -3011.9124 0 894500 -3011.9124 -3011.9124 1.198536 12.478988 -0.60592971 -8.2774502 -3011.9124 0 894600 -3011.9124 -3011.9124 0.034286784 0.039430938 -0.046802692 0.1102321 -3011.9124 0 894700 -3011.9124 -3011.9124 0.0014567743 0.047430997 -0.047469437 0.0044087629 -3011.9124 0 894800 -3011.9124 -3011.9124 3.4660417e-05 2.4868232e-05 0.00012398865 -4.487563e-05 -3011.9124 0 894900 -3011.9124 -3011.9124 2.1647832e-07 3.2640886e-07 4.4287762e-07 -1.1985153e-07 -3011.9124 0 895000 -3011.9124 -3011.9124 -2.832548e-09 -9.3102422e-09 -9.1287499e-08 9.2100097e-08 -3011.9124 0 895044 -3011.9124 -3011.9124 3.1871131e-08 3.4983699e-08 3.4329683e-08 2.6300012e-08 -3011.9124 0 Loop time of 2.74662 on 1 procs for 1053 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 = -3011.81072171 -3011.9124281 -3011.9124281 Force two-norm initial, final = 23.4377 8.00129e-11 Force max component initial, final = 22.4876 3.33226e-11 Final line search alpha, max atom move = 1 3.33226e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0454 | 2.0454 | 2.0454 | 0.0 | 74.47 Neigh | 0.4317 | 0.4317 | 0.4317 | 0.0 | 15.72 Comm | 0.081517 | 0.081517 | 0.081517 | 0.0 | 2.97 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.04 Other | | 0.1865 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 895044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895044 -3010.8864 -3010.8864 5858.8555 -1489.2514 159.50157 18906.316 -3010.8864 0 895100 -3010.9504 -3010.9504 -613.46218 -1706.2669 262.73458 -396.85425 -3010.9504 0 895200 -3010.9524 -3010.9524 10.563851 57.97185 -14.289389 -11.990907 -3010.9524 0 895300 -3010.9524 -3010.9524 -22.021054 -6.721545 -65.935428 6.5938124 -3010.9524 0 895400 -3010.9524 -3010.9524 1.4763288 -6.6005812 12.387658 -1.35809 -3010.9524 0 895500 -3010.9524 -3010.9524 3.3402546 8.5684826 1.4641829 -0.011901654 -3010.9524 0 895600 -3010.9524 -3010.9524 -0.025629314 -0.063298053 -0.015492106 0.0019022162 -3010.9524 0 895700 -3010.9524 -3010.9524 -0.00012074295 -1.9341339e-05 -2.8150434e-05 -0.00031473708 -3010.9524 0 895800 -3010.9524 -3010.9524 -3.4988934e-06 -3.5893978e-06 -3.8305256e-06 -3.0767567e-06 -3010.9524 0 895900 -3010.9524 -3010.9524 -1.2465878e-08 2.4151399e-07 -1.2541252e-07 -1.5349911e-07 -3010.9524 0 895901 -3010.9524 -3010.9524 -8.5402925e-09 -2.7646849e-08 -1.1434498e-08 1.346047e-08 -3010.9524 0 Loop time of 2.90848 on 1 procs for 857 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 = -3010.88640997 -3010.95242837 -3010.95242837 Force two-norm initial, final = 18.7669 5.09569e-11 Force max component initial, final = 18.0079 2.6342e-11 Final line search alpha, max atom move = 1 2.6342e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1017 | 2.1017 | 2.1017 | 0.0 | 72.26 Neigh | 0.42068 | 0.42068 | 0.42068 | 0.0 | 14.46 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 3.71 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.03 Other | | 0.277 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 230 Dangerous builds = 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 : 895901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895901 -3010.1845 -3010.1845 4391.4353 -1189.7056 16.546001 14347.466 -3010.1845 0 896000 -3010.223 -3010.223 31.198569 823.62302 -717.84729 -12.18002 -3010.223 0 896100 -3010.2231 -3010.2231 -0.11113953 -19.154532 20.702236 -1.8811224 -3010.2231 0 896200 -3010.2231 -3010.2231 -3.280853 3.7684981 -10.671674 -2.9393827 -3010.2231 0 896300 -3010.2231 -3010.2231 -0.61398471 0.48480599 -0.92803993 -1.3987202 -3010.2231 0 896400 -3010.2231 -3010.2231 -0.027244225 -0.04181216 -0.046746132 0.0068256164 -3010.2231 0 896500 -3010.2231 -3010.2231 -0.016374974 -0.022985307 0.010271228 -0.036410844 -3010.2231 0 896600 -3010.2231 -3010.2231 -0.0024287088 0.00051890202 -0.0044660389 -0.0033389894 -3010.2231 0 896700 -3010.2231 -3010.2231 2.4869349e-08 -2.1733833e-08 -4.5989476e-07 5.5623664e-07 -3010.2231 0 896780 -3010.2231 -3010.2231 2.4522916e-07 3.0594908e-07 3.7819635e-07 5.154206e-08 -3010.2231 0 Loop time of 3.2878 on 1 procs for 879 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 = -3010.18450246 -3010.22314487 -3010.22314487 Force two-norm initial, final = 14.2426 4.70147e-10 Force max component initial, final = 13.6699 3.60415e-10 Final line search alpha, max atom move = 1 3.60415e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3544 | 2.3544 | 2.3544 | 0.0 | 71.61 Neigh | 0.47872 | 0.47872 | 0.47872 | 0.0 | 14.56 Comm | 0.14056 | 0.14056 | 0.14056 | 0.0 | 4.28 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.03 Other | | 0.3128 | | | 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: 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 = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896780 -3009.6951 -3009.6951 2973.9276 -979.88145 47.577104 9854.0872 -3009.6951 0 896800 -3009.7119 -3009.7119 -307.10628 -663.95495 -719.66393 462.30003 -3009.7119 0 896900 -3009.7138 -3009.7138 -26.03002 -36.641197 -20.391493 -21.05737 -3009.7138 0 897000 -3009.7139 -3009.7139 4.945386 -82.56933 53.29104 44.114448 -3009.7139 0 897080 -3009.7139 -3009.7139 -0.79183582 -1.7094568 -0.81887585 0.15282523 -3009.7139 0 Loop time of 0.926962 on 1 procs for 300 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 = -3009.69512323 -3009.71390195 -3009.71390195 Force two-norm initial, final = 9.80199 0.00186099 Force max component initial, final = 9.39101 0.00162942 Final line search alpha, max atom move = 1 0.00162942 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53975 | 0.53975 | 0.53975 | 0.0 | 58.23 Neigh | 0.27737 | 0.27737 | 0.27737 | 0.0 | 29.92 Comm | 0.042337 | 0.042337 | 0.042337 | 0.0 | 4.57 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.04 Other | | 0.06708 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 897080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897080 -3009.4114 -3009.4114 1671.2196 -578.00496 -48.77733 5640.4412 -3009.4114 0 897100 -3009.417 -3009.417 -669.7985 784.84673 -1165.5496 -1628.6926 -3009.417 0 897200 -3009.4177 -3009.4177 20.57124 4.3587674 50.687181 6.6677715 -3009.4177 0 897300 -3009.4178 -3009.4178 -0.22783939 -13.903725 21.968777 -8.7485696 -3009.4178 0 897400 -3009.4178 -3009.4178 8.9831726 2.513666 11.778766 12.657086 -3009.4178 0 897500 -3009.4178 -3009.4178 0.015937775 1.4979371 -0.13909561 -1.3110282 -3009.4178 0 897600 -3009.4178 -3009.4178 -0.555705 -0.74666372 -0.85608667 -0.064364607 -3009.4178 0 897700 -3009.4178 -3009.4178 -0.27646242 0.33523657 0.19787571 -1.3624995 -3009.4178 0 897800 -3009.4178 -3009.4178 0.0068839422 -0.016173 0.0019522597 0.034872567 -3009.4178 0 897900 -3009.4178 -3009.4178 -0.0015732679 -0.0012192701 -0.0022125189 -0.0012880146 -3009.4178 0 898000 -3009.4178 -3009.4178 -4.913372e-05 -0.00011225657 -0.00010067712 6.5532524e-05 -3009.4178 0 898100 -3009.4178 -3009.4178 -8.690457e-06 -1.3456352e-05 -4.8811552e-06 -7.7338636e-06 -3009.4178 0 898200 -3009.4178 -3009.4178 1.0764797e-06 1.4308996e-06 1.2566342e-06 5.419054e-07 -3009.4178 0 898284 -3009.4178 -3009.4178 -6.4707192e-08 -3.7588112e-08 -5.615431e-08 -1.0037915e-07 -3009.4178 0 Loop time of 3.51087 on 1 procs for 1204 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 = -3009.41141669 -3009.41775483 -3009.41775483 Force two-norm initial, final = 5.6156 1.88462e-10 Force max component initial, final = 5.37628 9.56781e-11 Final line search alpha, max atom move = 1 9.56781e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6991 | 2.6991 | 2.6991 | 0.0 | 76.88 Neigh | 0.35939 | 0.35939 | 0.35939 | 0.0 | 10.24 Comm | 0.091398 | 0.091398 | 0.091398 | 0.0 | 2.60 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.04 Other | | 0.3593 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898284 -3009.3294 -3009.3294 627.04659 69.232113 23.391809 1788.5159 -3009.3294 0 898300 -3009.3299 -3009.3299 -267.98361 -161.68454 -162.96244 -479.30386 -3009.3299 0 898400 -3009.33 -3009.33 -4.1294767 -4.7966188 -3.7384512 -3.85336 -3009.33 0 898500 -3009.33 -3009.33 -0.50538294 -0.82620818 0.0032594666 -0.6932001 -3009.33 0 898600 -3009.33 -3009.33 0.14877969 0.65372054 -0.8835794 0.67619795 -3009.33 0 898700 -3009.33 -3009.33 -0.0032630979 0.019044403 -0.025944616 -0.0028890808 -3009.33 0 898800 -3009.33 -3009.33 -0.00010979539 0.00053338625 7.7301106e-05 -0.00094007351 -3009.33 0 898900 -3009.33 -3009.33 -4.4786586e-07 -2.6688992e-07 -4.346091e-07 -6.4209858e-07 -3009.33 0 898990 -3009.33 -3009.33 3.3982402e-08 5.3116331e-08 2.1618331e-08 2.7212542e-08 -3009.33 0 Loop time of 2.04778 on 1 procs for 706 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 = -3009.32937947 -3009.32998574 -3009.32998574 Force two-norm initial, final = 1.76674 7.7032e-11 Force max component initial, final = 1.70492 5.06352e-11 Final line search alpha, max atom move = 1 5.06352e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 81.28 Neigh | 0.11743 | 0.11743 | 0.11743 | 0.0 | 5.73 Comm | 0.092394 | 0.092394 | 0.092394 | 0.0 | 4.51 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.1725 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 898990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898990 -3009.4461 -3009.4461 -659.46411 218.05147 -0.40351122 -2196.0403 -3009.4461 0 899000 -3009.4469 -3009.4469 -505.33814 -377.77885 -643.5159 -494.71967 -3009.4469 0 899100 -3009.4471 -3009.4471 -107.8668 -5.3285107 -180.18075 -138.09113 -3009.4471 0 899200 -3009.4471 -3009.4471 0.42691682 0.44753668 0.4409136 0.39230017 -3009.4471 0 899300 -3009.4471 -3009.4471 0.1319983 0.10953524 0.26737324 0.019086415 -3009.4471 0 899400 -3009.4471 -3009.4471 -0.088992876 -0.18960516 -0.068008155 -0.009365315 -3009.4471 0 899500 -3009.4471 -3009.4471 -3.1080866e-05 -0.0004333629 0.00018658006 0.00015354024 -3009.4471 0 899600 -3009.4471 -3009.4471 -2.0603128e-06 -1.7377038e-06 -2.1316368e-06 -2.3115979e-06 -3009.4471 0 899698 -3009.4471 -3009.4471 -6.0282487e-08 -8.8891245e-08 -3.1103766e-08 -6.085245e-08 -3009.4471 0 Loop time of 1.96101 on 1 procs for 708 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 = -3009.44611435 -3009.44711139 -3009.44711139 Force two-norm initial, final = 2.18466 1.28603e-10 Force max component initial, final = 2.09347 8.47356e-11 Final line search alpha, max atom move = 1 8.47356e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4872 | 1.4872 | 1.4872 | 0.0 | 75.84 Neigh | 0.20316 | 0.20316 | 0.20316 | 0.0 | 10.36 Comm | 0.049398 | 0.049398 | 0.049398 | 0.0 | 2.52 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.05 Other | | 0.22 | | | 11.22 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: 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 = 100 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 : 899698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899698 -3009.7642 -3009.7642 -1794.2871 587.21511 6.4855435 -5976.5619 -3009.7642 0 899700 -3009.7646 -3009.7646 -981.01028 -1443.7322 -1367.1711 -132.12747 -3009.7646 0 899800 -3009.7716 -3009.7716 -47.852127 -53.067477 -42.862365 -47.626538 -3009.7716 0 899900 -3009.7716 -3009.7716 -5.8295212 -14.305606 0.3732769 -3.5562346 -3009.7716 0 900000 -3009.7716 -3009.7716 0.13753109 0.31220547 -0.46710668 0.56749447 -3009.7716 0 900100 -3009.7716 -3009.7716 5.6059506 4.4610545 3.2423466 9.1144508 -3009.7716 0 900200 -3009.7716 -3009.7716 -0.014635886 0.95523823 -0.27000232 -0.72914357 -3009.7716 0 900300 -3009.7716 -3009.7716 0.025270421 -0.0084893942 0.053478733 0.030821925 -3009.7716 0 900400 -3009.7716 -3009.7716 0.0011536582 0.00075062825 0.0012577558 0.0014525905 -3009.7716 0 900441 -3009.7716 -3009.7716 -0.00631286 -0.0066564004 -0.00650464 -0.0057775397 -3009.7716 0 Loop time of 1.78755 on 1 procs for 743 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 = -3009.76415762 -3009.77161731 -3009.77161731 Force two-norm initial, final = 5.94491 1.04525e-05 Force max component initial, final = 5.69718 6.3445e-06 Final line search alpha, max atom move = 1 6.3445e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3657 | 1.3657 | 1.3657 | 0.0 | 76.40 Neigh | 0.20847 | 0.20847 | 0.20847 | 0.0 | 11.66 Comm | 0.059795 | 0.059795 | 0.059795 | 0.0 | 3.35 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.05 Other | | 0.1524 | | | 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: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 160 Dangerous builds = 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 : 900441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900441 -3010.2892 -3010.2892 -3123.5832 706.76393 -193.66905 -9883.8444 -3010.2892 0 900500 -3010.3091 -3010.3091 -401.55098 -944.04065 -581.63583 321.02355 -3010.3091 0 900600 -3010.3096 -3010.3096 82.93157 120.7295 108.95857 19.106644 -3010.3096 0 900700 -3010.3096 -3010.3096 4.2664997 4.0945705 3.0467296 5.658199 -3010.3096 0 900800 -3010.3096 -3010.3096 -7.8907367 -1.7906036 -13.06019 -8.8214168 -3010.3096 0 900900 -3010.3096 -3010.3096 -0.65353312 0.72605354 3.6882076 -6.3748605 -3010.3096 0 900954 -3010.3096 -3010.3096 -0.43237002 -2.6067104 -1.0375899 2.3471902 -3010.3096 0 Loop time of 1.46516 on 1 procs for 513 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 = -3010.28920378 -3010.30960254 -3010.30960254 Force two-norm initial, final = 9.80254 0.00359183 Force max component initial, final = 9.42079 0.0024841 Final line search alpha, max atom move = 1 0.0024841 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95523 | 0.95523 | 0.95523 | 0.0 | 65.20 Neigh | 0.29116 | 0.29116 | 0.29116 | 0.0 | 19.87 Comm | 0.061645 | 0.061645 | 0.061645 | 0.0 | 4.21 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.05 Other | | 0.1563 | | | 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: 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 = 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 : 900954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900954 -3011.0293 -3011.0293 -4117.3541 1136.1277 -34.446932 -13453.743 -3011.0293 0 901000 -3011.0668 -3011.0668 21.858479 -198.768 88.761685 175.58175 -3011.0668 0 901100 -3011.0683 -3011.0683 -124.28135 -44.775435 27.055433 -355.12406 -3011.0683 0 901200 -3011.0683 -3011.0683 7.4030968 34.908797 42.185923 -54.88543 -3011.0683 0 901300 -3011.0683 -3011.0683 -8.3839852 -4.9954332 -1.074787 -19.081735 -3011.0683 0 901400 -3011.0683 -3011.0683 0.15724861 0.058449514 0.15815396 0.25514235 -3011.0683 0 901500 -3011.0683 -3011.0683 -1.3526482 -1.3771458 1.7843761 -4.4651748 -3011.0683 0 901600 -3011.0683 -3011.0683 -0.042657952 -0.13152769 0.039844903 -0.036291069 -3011.0683 0 901700 -3011.0683 -3011.0683 0.011906432 -0.036183162 -0.026670911 0.098573369 -3011.0683 0 901721 -3011.0683 -3011.0683 -0.00071176319 -0.0016479143 0.0062438738 -0.0067312491 -3011.0683 0 Loop time of 2.7634 on 1 procs for 767 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.02927572 -3011.06830237 -3011.06830237 Force two-norm initial, final = 13.3638 1.31019e-05 Force max component initial, final = 12.8211 6.41467e-06 Final line search alpha, max atom move = 1 6.41467e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0533 | 2.0533 | 2.0533 | 0.0 | 74.30 Neigh | 0.42433 | 0.42433 | 0.42433 | 0.0 | 15.36 Comm | 0.05579 | 0.05579 | 0.05579 | 0.0 | 2.02 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.013079 | 0.013079 | 0.013079 | 0.0 | 0.47 Other | | 0.2167 | | | 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: 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 = 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 : 901721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901721 -3011.9949 -3011.9949 -5347.5364 1250.0093 -109.67389 -17182.945 -3011.9949 0 901800 -3012.0587 -3012.0587 -123.84148 -269.09768 -266.68941 164.26264 -3012.0587 0 901900 -3012.0597 -3012.0597 -0.63140256 -0.69311234 -11.738879 10.537783 -3012.0597 0 902000 -3012.0598 -3012.0598 -9.106511 -10.667611 -5.648898 -11.003023 -3012.0598 0 902100 -3012.0598 -3012.0598 -2.4682757 -0.64623798 2.2895274 -9.0481164 -3012.0598 0 902200 -3012.0598 -3012.0598 -1.0510714 -0.56763565 -0.16588024 -2.4196983 -3012.0598 0 902300 -3012.0598 -3012.0598 -0.3867102 0.74420759 -0.81931366 -1.0850245 -3012.0598 0 902400 -3012.0598 -3012.0598 -0.0038216826 -0.0049614231 0.0018844086 -0.0083880334 -3012.0598 0 902500 -3012.0598 -3012.0598 -3.0474045e-05 8.3723273e-06 -1.8050708e-05 -8.1743754e-05 -3012.0598 0 902600 -3012.0598 -3012.0598 3.9129751e-07 1.0806931e-06 3.5550978e-07 -2.6231037e-07 -3012.0598 0 902625 -3012.0598 -3012.0598 -2.0260342e-08 -6.5220734e-08 6.2207408e-08 -5.77677e-08 -3012.0598 0 Loop time of 3.1283 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 = -3011.99491913 -3012.05976048 -3012.05976048 Force two-norm initial, final = 17.0513 2.38121e-10 Force max component initial, final = 16.3708 6.21162e-11 Final line search alpha, max atom move = 1 6.21162e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3044 | 2.3044 | 2.3044 | 0.0 | 73.66 Neigh | 0.52991 | 0.52991 | 0.52991 | 0.0 | 16.94 Comm | 0.12295 | 0.12295 | 0.12295 | 0.0 | 3.93 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.03 Other | | 0.1699 | | | 5.43 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: 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 = 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 : 902625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902625 -3013.1991 -3013.1991 -6561.7585 1288.6226 -88.632438 -20885.266 -3013.1991 0 902700 -3013.2945 -3013.2945 -544.9489 -315.90442 -21.788495 -1297.1538 -3013.2945 0 902800 -3013.296 -3013.296 -43.264232 -54.859234 -174.52883 99.595365 -3013.296 0 902900 -3013.2961 -3013.2961 -4.6283735 5.1628823 -17.236741 -1.8112615 -3013.2961 0 903000 -3013.2961 -3013.2961 -6.0804782 -4.0746432 -7.9700555 -6.1967358 -3013.2961 0 903100 -3013.2961 -3013.2961 3.0977843 -4.2630363 9.387944 4.1684453 -3013.2961 0 903200 -3013.2961 -3013.2961 0.57612811 -0.89763069 1.269987 1.3560281 -3013.2961 0 903300 -3013.2961 -3013.2961 0.20713058 0.31014439 -0.046246655 0.357494 -3013.2961 0 903400 -3013.2961 -3013.2961 0.010575074 0.012120372 0.0099631243 0.0096417261 -3013.2961 0 903500 -3013.2961 -3013.2961 -0.00018478942 -0.00015346945 -0.00020098914 -0.00019990968 -3013.2961 0 903600 -3013.2961 -3013.2961 -4.9063975e-08 1.0465788e-06 1.4075748e-06 -2.6013455e-06 -3013.2961 0 903670 -3013.2961 -3013.2961 -1.1950415e-06 -1.2246841e-06 -1.0723888e-06 -1.2880515e-06 -3013.2961 0 Loop time of 3.70702 on 1 procs for 1045 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 = -3013.19908564 -3013.29610076 -3013.29610076 Force two-norm initial, final = 20.7099 2.00275e-09 Force max component initial, final = 19.8917 1.22677e-09 Final line search alpha, max atom move = 1 1.22677e-09 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7786 | 2.7786 | 2.7786 | 0.0 | 74.95 Neigh | 0.54327 | 0.54327 | 0.54327 | 0.0 | 14.66 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 3.63 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.03 Other | | 0.2491 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 903670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903670 -3014.6544 -3014.6544 -7753.8782 1242.6936 -48.417682 -24455.911 -3014.6544 0 903700 -3014.7788 -3014.7788 447.46735 64.581352 803.19179 474.62891 -3014.7788 0 903800 -3014.7898 -3014.7898 -1108.0019 -1117.2564 -2727.9539 521.20454 -3014.7898 0 903900 -3014.7901 -3014.7901 -2.2055901 28.81801 3.9705263 -39.405307 -3014.7901 0 904000 -3014.7901 -3014.7901 -96.121557 -114.92159 -162.01562 -11.427457 -3014.7901 0 904100 -3014.7901 -3014.7901 -0.15987284 -0.46097505 -2.4622826 2.4436391 -3014.7901 0 904200 -3014.7901 -3014.7901 -0.56233718 -0.73611966 0.24842444 -1.1993163 -3014.7901 0 904300 -3014.7901 -3014.7901 -0.13581615 -0.24359167 -0.20988533 0.046028545 -3014.7901 0 904400 -3014.7901 -3014.7901 -0.0071219558 -0.0099484351 -0.0087092833 -0.0027081489 -3014.7901 0 904500 -3014.7901 -3014.7901 -1.4682356e-06 8.9683066e-07 -1.8752024e-05 1.3450486e-05 -3014.7901 0 904582 -3014.7901 -3014.7901 -5.2153072e-08 -5.3195178e-08 -3.4738348e-08 -6.852569e-08 -3014.7901 0 Loop time of 3.04445 on 1 procs for 912 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.6544369 -3014.79008772 -3014.79008772 Force two-norm initial, final = 24.2414 1.57535e-10 Force max component initial, final = 23.2834 6.52405e-11 Final line search alpha, max atom move = 1 6.52405e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2492 | 2.2492 | 2.2492 | 0.0 | 73.88 Neigh | 0.48535 | 0.48535 | 0.48535 | 0.0 | 15.94 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 3.90 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.03 Other | | 0.19 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 280 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 : 904582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904582 -3016.3722 -3016.3722 -8905.9923 1056.6992 15.461416 -27790.138 -3016.3722 0 904600 -3016.524 -3016.524 175.56591 -381.42153 -261.78151 1169.9008 -3016.524 0 904700 -3016.5516 -3016.5516 67.006797 -77.569459 44.94517 233.64468 -3016.5516 0 904800 -3016.5518 -3016.5518 -103.72816 -211.2949 -62.103856 -37.785713 -3016.5518 0 904900 -3016.5518 -3016.5518 7.1214386 16.554988 -2.8498875 7.6592151 -3016.5518 0 905000 -3016.5518 -3016.5518 9.9340036 -2.1066698 19.673144 12.235536 -3016.5518 0 905100 -3016.5518 -3016.5518 -3.4805734 -3.4129791 -3.9822769 -3.0464641 -3016.5518 0 905200 -3016.5518 -3016.5518 0.47152844 0.025944928 0.72360478 0.66503561 -3016.5518 0 905300 -3016.5518 -3016.5518 -0.28783961 -0.44788927 -0.10374627 -0.31188329 -3016.5518 0 905400 -3016.5518 -3016.5518 -0.0027880689 -0.0049151228 -0.0012522656 -0.0021968184 -3016.5518 0 905473 -3016.5518 -3016.5518 -0.00011288876 0.0002713934 0.00020004881 -0.0008101085 -3016.5518 0 Loop time of 3.53061 on 1 procs for 891 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 = -3016.3722108 -3016.55182105 -3016.55182105 Force two-norm initial, final = 27.5451 8.4508e-07 Force max component initial, final = 26.4457 7.70926e-07 Final line search alpha, max atom move = 1 7.70926e-07 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4921 | 2.4921 | 2.4921 | 0.0 | 70.59 Neigh | 0.60164 | 0.60164 | 0.60164 | 0.0 | 17.04 Comm | 0.13879 | 0.13879 | 0.13879 | 0.0 | 3.93 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.03 Other | | 0.2968 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 262 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905473 -3018.3543 -3018.3543 -10228.982 398.75402 73.54192 -31159.242 -3018.3543 0 905500 -3018.561 -3018.561 -118.5004 3956.7809 -6995.2597 2682.9776 -3018.561 0 905600 -3018.5818 -3018.5818 114.76222 -364.82771 84.747403 624.36696 -3018.5818 0 905700 -3018.5823 -3018.5823 27.826429 72.596668 -3.0712141 13.953833 -3018.5823 0 905800 -3018.5823 -3018.5823 -6.402224 -23.659536 0.054454236 4.3984099 -3018.5823 0 905900 -3018.5823 -3018.5823 -1.9336185 -3.1579356 0.25412242 -2.8970424 -3018.5823 0 906000 -3018.5824 -3018.5824 3.1166623 -1.8159438 6.3314914 4.8344392 -3018.5824 0 906100 -3018.5824 -3018.5824 0.23870713 -0.78750303 -0.038611096 1.5422355 -3018.5824 0 906200 -3018.5824 -3018.5824 0.0087584875 0.0086274891 0.0083981939 0.0092497795 -3018.5824 0 906300 -3018.5824 -3018.5824 -2.3043374e-05 -2.0689292e-05 -2.632611e-05 -2.2114719e-05 -3018.5824 0 906386 -3018.5824 -3018.5824 -4.2316392e-08 -4.2247898e-08 -7.6440068e-08 -8.26121e-09 -3018.5824 0 Loop time of 2.7342 on 1 procs for 913 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 = -3018.35432844 -3018.58235019 -3018.58235019 Force two-norm initial, final = 30.8586 1.00545e-10 Force max component initial, final = 29.6364 7.26667e-11 Final line search alpha, max atom move = 1 7.26667e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.865 | 1.865 | 1.865 | 0.0 | 68.21 Neigh | 0.46121 | 0.46121 | 0.46121 | 0.0 | 16.87 Comm | 0.1229 | 0.1229 | 0.1229 | 0.0 | 4.49 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.04 Other | | 0.2838 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 906386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906386 -3020.5864 -3020.5864 -11049.13 -210.66825 381.12913 -33317.85 -3020.5864 0 906400 -3020.8034 -3020.8034 2475.8417 10669.551 -2890.7217 -351.30418 -3020.8034 0 906500 -3020.8567 -3020.8567 64.874181 233.98292 525.53938 -564.89975 -3020.8567 0 906600 -3020.857 -3020.857 -247.87135 -272.84062 -201.21562 -269.5578 -3020.857 0 906700 -3020.8571 -3020.8571 -6.5930899 0.011639598 -22.59064 2.7997307 -3020.8571 0 906800 -3020.8571 -3020.8571 -3.1261176 -7.1970241 -0.28389906 -1.8974297 -3020.8571 0 906900 -3020.8571 -3020.8571 3.374508 28.404228 1.6387778 -19.919481 -3020.8571 0 907000 -3020.8571 -3020.8571 -4.68245 3.350716 -2.009508 -15.388558 -3020.8571 0 907051 -3020.8571 -3020.8571 0.0031251717 -0.13776061 -0.39318505 0.54032117 -3020.8571 0 Loop time of 3.00005 on 1 procs for 665 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 = -3020.58638622 -3020.85708513 -3020.85708513 Force two-norm initial, final = 33.0393 0.000772186 Force max component initial, final = 31.6712 0.00051364 Final line search alpha, max atom move = 1 0.00051364 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 58.03 Neigh | 0.81386 | 0.81386 | 0.81386 | 0.0 | 27.13 Comm | 0.17987 | 0.17987 | 0.17987 | 0.0 | 6.00 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.03 Other | | 0.2644 | | | 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: 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 = 342 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 : 907051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907051 -3023.0115 -3023.0115 -11767.838 -1343.4505 782.66231 -34742.726 -3023.0115 0 907100 -3023.3019 -3023.3019 1620.4307 -480.42735 3874.1746 1467.5449 -3023.3019 0 907200 -3023.3133 -3023.3133 -22.795765 -108.8243 -49.378741 89.815741 -3023.3133 0 907300 -3023.3138 -3023.3138 -101.67055 -43.043992 -70.344917 -191.62275 -3023.3138 0 907400 -3023.3139 -3023.3139 10.578826 11.859707 8.9551446 10.921627 -3023.3139 0 907500 -3023.3139 -3023.3139 1.9608992 1.19754 2.6887482 1.9964094 -3023.3139 0 907600 -3023.3139 -3023.3139 0.17195905 -0.878136 3.6248753 -2.2308622 -3023.3139 0 907700 -3023.3139 -3023.3139 0.9553202 1.7181395 0.44862385 0.69919728 -3023.3139 0 907743 -3023.3139 -3023.3139 -0.32192245 0.29313686 -0.23022124 -1.028683 -3023.3139 0 Loop time of 2.37767 on 1 procs for 692 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 = -3023.01154237 -3023.31387555 -3023.31387555 Force two-norm initial, final = 34.5052 0.00128469 Force max component initial, final = 33.0055 0.00097731 Final line search alpha, max atom move = 1 0.00097731 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 58.05 Neigh | 0.67249 | 0.67249 | 0.67249 | 0.0 | 28.28 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 4.69 Output | 0.0025983 | 0.0025983 | 0.0025983 | 0.0 | 0.11 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.2101 | | | 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: 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 = 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 : 907743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907743 -3025.5232 -3025.5232 -11851.9 -2676.962 1557.8684 -34436.606 -3025.5232 0 907800 -3025.8105 -3025.8105 396.26988 582.57281 391.56686 214.66995 -3025.8105 0 907900 -3025.8249 -3025.8249 -806.32696 -1165.3368 -227.69366 -1025.9504 -3025.8249 0 908000 -3025.8251 -3025.8251 7.2442474 25.264729 56.873605 -60.405592 -3025.8251 0 908100 -3025.8251 -3025.8251 -1.3536252 -6.1692171 9.0933128 -6.9849714 -3025.8251 0 908200 -3025.8251 -3025.8251 -25.645243 23.319331 -41.144876 -59.110184 -3025.8251 0 908300 -3025.8251 -3025.8251 -0.49649955 0.53874986 -1.2521977 -0.77605085 -3025.8251 0 908400 -3025.8251 -3025.8251 0.237593 0.39230132 -0.43880769 0.75928539 -3025.8251 0 908500 -3025.8251 -3025.8251 -0.00061780247 -0.0011879767 -0.00030145614 -0.0003639746 -3025.8251 0 908600 -3025.8251 -3025.8251 -9.4782719e-07 6.174504e-06 -6.4100174e-06 -2.6079683e-06 -3025.8251 0 908700 -3025.8251 -3025.8251 8.5629557e-08 3.2486935e-07 -6.9098011e-07 6.2299944e-07 -3025.8251 0 908796 -3025.8251 -3025.8251 5.2984635e-07 5.7155975e-07 5.4537843e-07 4.7260088e-07 -3025.8251 0 Loop time of 2.2756 on 1 procs for 1053 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 = -3025.52318654 -3025.82511781 -3025.82511781 Force two-norm initial, final = 34.3274 1.16385e-09 Force max component initial, final = 32.6939 5.42248e-10 Final line search alpha, max atom move = 1 5.42248e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5239 | 1.5239 | 1.5239 | 0.0 | 66.97 Neigh | 0.48848 | 0.48848 | 0.48848 | 0.0 | 21.47 Comm | 0.082618 | 0.082618 | 0.082618 | 0.0 | 3.63 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.05 Other | | 0.1792 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 908796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908796 -3027.919 -3027.919 -11178.33 -4427.0491 2596.7836 -31704.724 -3027.919 0 908800 -3028.0735 -3028.0735 467.01789 17776.541 6056.6707 -22432.158 -3028.0735 0 908900 -3028.177 -3028.177 -216.17133 -107.25869 -346.45036 -194.80495 -3028.177 0 909000 -3028.1782 -3028.1782 -10.230892 -20.151319 -15.489252 4.9478933 -3028.1782 0 909100 -3028.1783 -3028.1783 51.659259 33.640791 62.765905 58.571081 -3028.1783 0 909200 -3028.1783 -3028.1783 2.6833392 0.62116014 -1.5232923 8.9521499 -3028.1783 0 909300 -3028.1783 -3028.1783 0.043234497 1.1756039 -0.99107235 -0.054828071 -3028.1783 0 909400 -3028.1783 -3028.1783 -0.47329648 -1.8310208 0.18255766 0.22857375 -3028.1783 0 909500 -3028.1783 -3028.1783 0.012775791 -0.45423517 -0.182682 0.67524455 -3028.1783 0 909600 -3028.1783 -3028.1783 0.00028671489 -0.00083820467 0.0016580446 4.0304712e-05 -3028.1783 0 909700 -3028.1783 -3028.1783 1.1390156e-07 -5.0655984e-07 8.8754461e-07 -3.9280093e-08 -3028.1783 0 909783 -3028.1783 -3028.1783 7.2119032e-08 -6.6402463e-08 1.6167948e-07 1.2108008e-07 -3028.1783 0 Loop time of 2.90149 on 1 procs for 987 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 = -3027.91903277 -3028.1782729 -3028.1782729 Force two-norm initial, final = 31.8847 2.11325e-10 Force max component initial, final = 30.0821 1.53315e-10 Final line search alpha, max atom move = 1 1.53315e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2396 | 2.2396 | 2.2396 | 0.0 | 77.19 Neigh | 0.29479 | 0.29479 | 0.29479 | 0.0 | 10.16 Comm | 0.086651 | 0.086651 | 0.086651 | 0.0 | 2.99 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.04 Other | | 0.2791 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 262 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909783 -3029.9238 -3029.9238 -9189.6553 -6188.0524 4161.3811 -25542.295 -3029.9238 0 909800 -3030.0684 -3030.0684 -609.40868 -535.70276 62.214282 -1354.7375 -3030.0684 0 909900 -3030.0912 -3030.0912 368.92378 -485.19773 469.05879 1122.9103 -3030.0912 0 910000 -3030.0924 -3030.0924 -2.7902895 70.233043 -3.0809887 -75.522923 -3030.0924 0 910100 -3030.0925 -3030.0925 31.087539 77.119267 -29.501005 45.644355 -3030.0925 0 910200 -3030.0925 -3030.0925 1.281557 -0.033478655 2.1997501 1.6783995 -3030.0925 0 910300 -3030.0925 -3030.0925 -0.077370483 -0.089750933 -0.015956092 -0.12640443 -3030.0925 0 910371 -3030.0925 -3030.0925 -0.1080706 -0.16234444 -0.04470209 -0.11716528 -3030.0925 0 Loop time of 2.21672 on 1 procs for 588 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 = -3029.92383323 -3030.09249189 -3030.09249189 Force two-norm initial, final = 26.3826 0.000226389 Force max component initial, final = 24.2219 0.00015389 Final line search alpha, max atom move = 1 0.00015389 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 66.49 Neigh | 0.43593 | 0.43593 | 0.43593 | 0.0 | 19.67 Comm | 0.083622 | 0.083622 | 0.083622 | 0.0 | 3.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.04 Other | | 0.2223 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910371 -3031.2325 -3031.2325 -6285.8084 -8110.4088 5855.5045 -16602.521 -3031.2325 0 910400 -3031.2946 -3031.2946 -565.77375 -744.98542 -757.60366 -194.73216 -3031.2946 0 910500 -3031.3014 -3031.3014 -11.41783 -38.647821 -26.65357 31.047901 -3031.3014 0 910600 -3031.3015 -3031.3015 -21.123727 -17.237876 -34.833358 -11.299947 -3031.3015 0 910700 -3031.3015 -3031.3015 -0.33441429 -3.7541524 13.02354 -10.27263 -3031.3015 0 910800 -3031.3015 -3031.3015 0.055580614 -12.58405 11.031028 1.7197639 -3031.3015 0 910900 -3031.3015 -3031.3015 -0.10693789 -0.17572774 -0.0071308838 -0.13795504 -3031.3015 0 911000 -3031.3015 -3031.3015 -0.045479609 -0.00045916672 -0.09820159 -0.037778069 -3031.3015 0 911051 -3031.3015 -3031.3015 0.25285622 0.21256277 0.47468256 0.071323341 -3031.3015 0 Loop time of 2.04855 on 1 procs for 680 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 = -3031.23254232 -3031.30147771 -3031.30147771 Force two-norm initial, final = 19.0344 0.000544113 Force max component initial, final = 15.7377 0.000449741 Final line search alpha, max atom move = 1 0.000449741 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 64.18 Neigh | 0.45822 | 0.45822 | 0.45822 | 0.0 | 22.37 Comm | 0.12101 | 0.12101 | 0.12101 | 0.0 | 5.91 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.04 Other | | 0.1535 | | | 7.49 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: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 911051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911051 -3031.6751 -3031.6751 -1982.9708 -8436.1135 7643.2477 -5156.0466 -3031.6751 0 911100 -3031.6831 -3031.6831 -106.7298 38.172136 59.238252 -417.5998 -3031.6831 0 911200 -3031.6834 -3031.6834 -10.956844 -8.5263191 -9.7329919 -14.61122 -3031.6834 0 911300 -3031.6834 -3031.6834 0.92020502 -3.8788183 2.5540531 4.0853803 -3031.6834 0 911400 -3031.6834 -3031.6834 1.7855837 -1.5388088 3.9905008 2.9050591 -3031.6834 0 911500 -3031.6834 -3031.6834 -0.22555578 -0.32911274 -0.61616008 0.26860547 -3031.6834 0 911600 -3031.6834 -3031.6834 -0.097485935 0.13435438 -0.035128662 -0.39168352 -3031.6834 0 911700 -3031.6834 -3031.6834 0.089201411 0.036233572 0.16732701 0.064043648 -3031.6834 0 911800 -3031.6834 -3031.6834 -0.05061588 -0.05734694 -0.0069227553 -0.087577944 -3031.6834 0 911900 -3031.6834 -3031.6834 -0.00055856514 -0.00070118033 -0.00046511328 -0.00050940182 -3031.6834 0 912000 -3031.6834 -3031.6834 -1.7188268e-07 -1.1161707e-06 -9.2799351e-07 1.5285162e-06 -3031.6834 0 912100 -3031.6834 -3031.6834 1.3552903e-07 -3.5689468e-07 7.3231352e-07 3.1168233e-08 -3031.6834 0 912103 -3031.6834 -3031.6834 -1.2368427e-07 -2.9852346e-07 -3.0358461e-07 2.3105527e-07 -3031.6834 0 Loop time of 2.6784 on 1 procs for 1052 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 = -3031.67510862 -3031.68340607 -3031.68340607 Force two-norm initial, final = 11.9487 5.31772e-10 Force max component initial, final = 7.99454 2.87599e-10 Final line search alpha, max atom move = 1 2.87599e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0448 | 2.0448 | 2.0448 | 0.0 | 76.34 Neigh | 0.23817 | 0.23817 | 0.23817 | 0.0 | 8.89 Comm | 0.077117 | 0.077117 | 0.077117 | 0.0 | 2.88 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.04 Other | | 0.3169 | | | 11.83 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: 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 = 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 : 912103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912103 -3031.3247 -3031.3247 1832.0361 -8299.1797 8723.7604 5071.5275 -3031.3247 0 912200 -3031.3326 -3031.3326 -156.03236 63.892218 -359.95217 -172.03711 -3031.3326 0 912300 -3031.3327 -3031.3327 -9.5869209 -5.5606307 -16.476912 -6.7232199 -3031.3327 0 912400 -3031.3327 -3031.3327 -0.039049702 0.36229413 -1.4014753 0.92203205 -3031.3327 0 912500 -3031.3327 -3031.3327 0.50786474 -0.0090259723 0.54794569 0.98467449 -3031.3327 0 912600 -3031.3327 -3031.3327 0.15224526 0.40086224 -0.12152092 0.17739447 -3031.3327 0 912700 -3031.3327 -3031.3327 0.20881786 0.27258437 0.31503464 0.038834573 -3031.3327 0 912744 -3031.3327 -3031.3327 0.25923545 0.85014763 -0.21849009 0.14604879 -3031.3327 0 Loop time of 2.20093 on 1 procs for 641 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.32470475 -3031.33271731 -3031.33271731 Force two-norm initial, final = 12.479 0.000891706 Force max component initial, final = 8.26648 0.000805855 Final line search alpha, max atom move = 1 0.000805855 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6789 | 1.6789 | 1.6789 | 0.0 | 76.28 Neigh | 0.26898 | 0.26898 | 0.26898 | 0.0 | 12.22 Comm | 0.083527 | 0.083527 | 0.083527 | 0.0 | 3.80 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.03 Other | | 0.1686 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 146 Dangerous builds = 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 : 912744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912744 -3030.4609 -3030.4609 4723.9966 -7365.8048 9149.7689 12388.026 -3030.4609 0 912800 -3030.4956 -3030.4956 -171.09277 -137.37575 363.27005 -739.1726 -3030.4956 0 912900 -3030.4965 -3030.4965 29.869274 116.77782 -71.237602 44.067602 -3030.4965 0 913000 -3030.4966 -3030.4966 -17.265235 -19.539634 -18.930897 -13.325175 -3030.4966 0 913100 -3030.4966 -3030.4966 1.2541839 1.5161303 0.69341007 1.5530114 -3030.4966 0 913200 -3030.4966 -3030.4966 -0.89548138 0.33439647 -2.0021804 -1.0186602 -3030.4966 0 913253 -3030.4966 -3030.4966 0.2727716 0.74031231 -0.29182359 0.36982606 -3030.4966 0 Loop time of 1.41124 on 1 procs for 509 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 = -3030.46094764 -3030.49660867 -3030.49660867 Force two-norm initial, final = 16.6117 0.00098795 Force max component initial, final = 11.7395 0.000701852 Final line search alpha, max atom move = 1 0.000701852 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98796 | 0.98796 | 0.98796 | 0.0 | 70.01 Neigh | 0.23723 | 0.23723 | 0.23723 | 0.0 | 16.81 Comm | 0.071677 | 0.071677 | 0.071677 | 0.0 | 5.08 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.04 Other | | 0.1137 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 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 : 913253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913253 -3029.3877 -3029.3877 6068.559 -6122.2586 8365.5363 15962.399 -3029.3877 0 913300 -3029.4405 -3029.4405 -1032.8779 223.58682 213.83834 -3536.0587 -3029.4405 0 913400 -3029.4436 -3029.4436 -44.155592 -15.612636 -76.431419 -40.422721 -3029.4436 0 913500 -3029.4436 -3029.4436 -20.040163 -26.879833 -16.822405 -16.41825 -3029.4436 0 913600 -3029.4436 -3029.4436 2.032443 0.77500576 4.2055804 1.116743 -3029.4436 0 913700 -3029.4436 -3029.4436 -0.24915471 2.6671426 -1.1612483 -2.2533584 -3029.4436 0 913800 -3029.4436 -3029.4436 -0.23643297 -0.10860134 -0.32014653 -0.28055102 -3029.4436 0 913900 -3029.4436 -3029.4436 -0.017214088 0.012971882 -0.086399707 0.021785561 -3029.4436 0 914000 -3029.4436 -3029.4436 -4.5264241e-07 9.7364511e-06 -9.7172372e-06 -1.3771412e-06 -3029.4436 0 914100 -3029.4436 -3029.4436 3.3458448e-07 4.9934655e-07 2.6191553e-07 2.4249135e-07 -3029.4436 0 914117 -3029.4436 -3029.4436 -1.4374091e-07 1.5936449e-07 -2.7425193e-07 -3.1633529e-07 -3029.4436 0 Loop time of 3.09059 on 1 procs for 864 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 = -3029.38766122 -3029.44364745 -3029.44364745 Force two-norm initial, final = 18.6691 4.41264e-10 Force max component initial, final = 15.1295 2.99812e-10 Final line search alpha, max atom move = 1 2.99812e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.106 | 2.106 | 2.106 | 0.0 | 68.14 Neigh | 0.5318 | 0.5318 | 0.5318 | 0.0 | 17.21 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 3.61 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.03 Other | | 0.3399 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 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 : 914117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914117 -3028.3219 -3028.3219 6041.2172 -5175.4833 7076.2605 16222.874 -3028.3219 0 914200 -3028.3775 -3028.3775 -10.191209 159.0416 -277.558 87.942774 -3028.3775 0 914300 -3028.3784 -3028.3784 6.7667734 5.5116726 5.6346211 9.1540263 -3028.3784 0 914400 -3028.3784 -3028.3784 -5.0021995 -3.7315288 -4.427668 -6.8474017 -3028.3784 0 914500 -3028.3784 -3028.3784 -5.1766425 12.637195 -12.486473 -15.680649 -3028.3784 0 914600 -3028.3784 -3028.3784 -4.0810663 -11.214756 5.6072466 -6.635689 -3028.3784 0 914700 -3028.3784 -3028.3784 0.52559103 0.57009661 0.30366954 0.70300695 -3028.3784 0 914800 -3028.3784 -3028.3784 0.054809983 0.044718671 0.033995913 0.085715364 -3028.3784 0 914900 -3028.3784 -3028.3784 -1.99952e-05 0.00011816727 -9.5496629e-05 -8.2656238e-05 -3028.3784 0 915000 -3028.3784 -3028.3784 1.3749617e-07 1.37799e-05 6.5490699e-06 -1.9916482e-05 -3028.3784 0 915021 -3028.3784 -3028.3784 -2.8449537e-08 -2.6718258e-07 -2.4316187e-07 4.2499584e-07 -3028.3784 0 Loop time of 2.7121 on 1 procs for 904 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 = -3028.32186613 -3028.37840258 -3028.37840258 Force two-norm initial, final = 18.1472 1.00167e-09 Force max component initial, final = 15.38 4.02894e-10 Final line search alpha, max atom move = 1 4.02894e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7768 | 1.7768 | 1.7768 | 0.0 | 65.51 Neigh | 0.49006 | 0.49006 | 0.49006 | 0.0 | 18.07 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 5.54 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.04 Other | | 0.2937 | | | 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: 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 = 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 : 915021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915021 -3027.3898 -3027.3898 5413.869 -3923.6511 5801.4535 14363.805 -3027.3898 0 915100 -3027.4334 -3027.4334 72.73903 53.579103 153.67791 10.960078 -3027.4334 0 915200 -3027.4342 -3027.4342 -9.2127802 -6.3052546 -5.8353145 -15.497772 -3027.4342 0 915300 -3027.4343 -3027.4343 10.785271 15.837584 9.3348038 7.1834255 -3027.4343 0 915400 -3027.4343 -3027.4343 -1.9810219 -1.0886541 -2.3423233 -2.5120884 -3027.4343 0 915500 -3027.4343 -3027.4343 0.025145931 -0.0057119775 0.087758184 -0.0066084146 -3027.4343 0 915592 -3027.4343 -3027.4343 0.0039479123 0.026706558 -0.060056581 0.04519376 -3027.4343 0 Loop time of 1.5241 on 1 procs for 571 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 = -3027.38978268 -3027.43426949 -3027.43426949 Force two-norm initial, final = 15.7543 8.0449e-05 Force max component initial, final = 13.6208 5.69591e-05 Final line search alpha, max atom move = 1 5.69591e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96317 | 0.96317 | 0.96317 | 0.0 | 63.20 Neigh | 0.33261 | 0.33261 | 0.33261 | 0.0 | 21.82 Comm | 0.056186 | 0.056186 | 0.056186 | 0.0 | 3.69 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.1714 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59941 ave 59941 max 59941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59941 Ave neighs/atom = 516.733 Neighbor list builds = 223 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 : 915592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915592 -3026.66 -3026.66 4172.6727 -2910.2706 4185.4795 11242.809 -3026.66 0 915600 -3026.6788 -3026.6788 -1898.2213 -691.99457 -2899.0265 -2103.6427 -3026.6788 0 915700 -3026.6873 -3026.6873 10.01312 -29.931335 -12.678273 72.648967 -3026.6873 0 915800 -3026.6876 -3026.6876 -27.097699 -32.846707 -55.79208 7.3456894 -3026.6876 0 915900 -3026.6876 -3026.6876 0.18380074 -0.5994993 0.032310707 1.1185908 -3026.6876 0 916000 -3026.6876 -3026.6876 -0.56044628 -0.68741211 -0.12465309 -0.86927365 -3026.6876 0 916100 -3026.6876 -3026.6876 -0.19094435 0.21385426 -0.83795113 0.051263815 -3026.6876 0 916200 -3026.6876 -3026.6876 0.5200803 0.34894979 0.35303027 0.85826084 -3026.6876 0 916254 -3026.6876 -3026.6876 0.76487017 1.4321055 0.50032799 0.36217705 -3026.6876 0 Loop time of 2.618 on 1 procs for 662 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 = -3026.66000106 -3026.68761186 -3026.68761186 Force two-norm initial, final = 12.1867 0.00160031 Force max component initial, final = 10.6636 0.00135864 Final line search alpha, max atom move = 1 0.00135864 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8199 | 1.8199 | 1.8199 | 0.0 | 69.52 Neigh | 0.44085 | 0.44085 | 0.44085 | 0.0 | 16.84 Comm | 0.078363 | 0.078363 | 0.078363 | 0.0 | 2.99 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.03 Other | | 0.2778 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916254 -3026.1689 -3026.1689 2871.047 -1781.3596 2735.7533 7658.7474 -3026.1689 0 916300 -3026.1813 -3026.1813 -77.146108 -59.986306 -65.654736 -105.79728 -3026.1813 0 916400 -3026.1818 -3026.1818 -14.560606 -55.13189 -5.4960156 16.946086 -3026.1818 0 916500 -3026.1818 -3026.1818 -1.1304735 16.066488 -14.028792 -5.4291164 -3026.1818 0 916600 -3026.1818 -3026.1818 2.3872981 -0.89168003 8.7274633 -0.67388899 -3026.1818 0 916700 -3026.1818 -3026.1818 0.61709518 -1.0212605 -1.9614262 4.8339722 -3026.1818 0 916800 -3026.1818 -3026.1818 0.65935445 1.4122132 0.12579225 0.44005796 -3026.1818 0 916900 -3026.1818 -3026.1818 -0.042064172 -0.018484652 -0.016649566 -0.091058299 -3026.1818 0 916927 -3026.1818 -3026.1818 -0.052016575 0.041218123 -0.086134729 -0.11113312 -3026.1818 0 Loop time of 2.00883 on 1 procs for 673 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 = -3026.16891791 -3026.18176307 -3026.18176307 Force two-norm initial, final = 8.22013 0.000168822 Force max component initial, final = 7.2654 0.000105424 Final line search alpha, max atom move = 1 0.000105424 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 68.79 Neigh | 0.3393 | 0.3393 | 0.3393 | 0.0 | 16.89 Comm | 0.070556 | 0.070556 | 0.070556 | 0.0 | 3.51 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.04 Other | | 0.2163 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 152 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916927 -3025.936 -3025.936 1381.8167 -952.19747 1358.1421 3739.5053 -3025.936 0 917000 -3025.939 -3025.939 -130.49497 -649.23996 -21.86278 279.61782 -3025.939 0 917100 -3025.9391 -3025.9391 -3.7370861 -5.6106928 2.2582289 -7.8587943 -3025.9391 0 917200 -3025.9391 -3025.9391 0.96832992 -1.9700119 -2.2224497 7.0974513 -3025.9391 0 917300 -3025.9391 -3025.9391 0.38917294 0.29645887 0.42975983 0.44130012 -3025.9391 0 917376 -3025.9391 -3025.9391 0.021272077 -0.19277489 0.072520286 0.18407083 -3025.9391 0 Loop time of 1.14485 on 1 procs for 449 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 = -3025.93602932 -3025.93907119 -3025.93907119 Force two-norm initial, final = 4.03386 0.000263562 Force max component initial, final = 3.54788 0.000182911 Final line search alpha, max atom move = 1 0.000182911 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85259 | 0.85259 | 0.85259 | 0.0 | 74.47 Neigh | 0.14207 | 0.14207 | 0.14207 | 0.0 | 12.41 Comm | 0.047623 | 0.047623 | 0.047623 | 0.0 | 4.16 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.04 Other | | 0.102 | | | 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: 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 = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917376 -3025.9644 -3025.9644 -170.94269 -19.094449 -135.03672 -358.6969 -3025.9644 0 917400 -3025.9645 -3025.9645 31.168655 52.138013 10.829734 30.538219 -3025.9645 0 917500 -3025.9645 -3025.9645 0.085623783 -0.55268977 0.43875586 0.37080526 -3025.9645 0 917600 -3025.9645 -3025.9645 -0.076594148 -0.24507285 -0.06603386 0.081324263 -3025.9645 0 917639 -3025.9645 -3025.9645 0.02656684 -0.073294741 -0.016889792 0.16988505 -3025.9645 0 Loop time of 0.450446 on 1 procs for 263 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 = -3025.96444477 -3025.96446892 -3025.96446892 Force two-norm initial, final = 0.375606 0.000225161 Force max component initial, final = 0.340337 0.000161189 Final line search alpha, max atom move = 1 0.000161189 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32593 | 0.32593 | 0.32593 | 0.0 | 72.36 Neigh | 0.067502 | 0.067502 | 0.067502 | 0.0 | 14.99 Comm | 0.016947 | 0.016947 | 0.016947 | 0.0 | 3.76 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.06 Other | | 0.03971 | | | 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: 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 = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917639 -3026.2542 -3026.2542 -1635.2937 911.61852 -1493.8116 -4323.6879 -3026.2542 0 917700 -3026.2582 -3026.2582 -29.722542 -18.709242 -21.278342 -49.180043 -3026.2582 0 917800 -3026.2583 -3026.2583 -6.5039729 -8.2908274 -20.244383 9.0232921 -3026.2583 0 917900 -3026.2583 -3026.2583 -14.07114 -17.429038 -15.422187 -9.3621955 -3026.2583 0 918000 -3026.2583 -3026.2583 0.0059815591 -0.045067191 -0.0027098463 0.065721714 -3026.2583 0 918003 -3026.2583 -3026.2583 0.22174276 -0.05551078 0.63402062 0.086718432 -3026.2583 0 Loop time of 0.927926 on 1 procs for 364 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 = -3026.25421951 -3026.25832465 -3026.25832465 Force two-norm initial, final = 4.59844 0.000612255 Force max component initial, final = 4.10235 0.000601525 Final line search alpha, max atom move = 1 0.000601525 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61844 | 0.61844 | 0.61844 | 0.0 | 66.65 Neigh | 0.20808 | 0.20808 | 0.20808 | 0.0 | 22.42 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 3.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.05 Other | | 0.07126 | | | 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: 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 = 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 : 918003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918003 -3026.7972 -3026.7972 -2800.8742 2185.7703 -2777.4379 -7810.9548 -3026.7972 0 918100 -3026.8113 -3026.8113 50.455859 -31.125667 103.01211 79.481131 -3026.8113 0 918200 -3026.8114 -3026.8114 25.445852 45.04663 2.4023002 28.888626 -3026.8114 0 918300 -3026.8114 -3026.8114 4.339722 5.2333343 7.1551943 0.63063744 -3026.8114 0 918400 -3026.8114 -3026.8114 0.75903756 0.23183225 0.96965905 1.0756214 -3026.8114 0 918500 -3026.8114 -3026.8114 0.001639841 -0.0010573377 0.0021964806 0.0037803802 -3026.8114 0 918585 -3026.8114 -3026.8114 -0.00030545173 0.00031627484 -0.00033950585 -0.00089312416 -3026.8114 0 Loop time of 1.76524 on 1 procs for 582 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 = -3026.7971557 -3026.81137009 -3026.81137009 Force two-norm initial, final = 8.45955 1.44437e-06 Force max component initial, final = 7.41056 8.47362e-07 Final line search alpha, max atom move = 1 8.47362e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 64.97 Neigh | 0.39333 | 0.39333 | 0.39333 | 0.0 | 22.28 Comm | 0.057847 | 0.057847 | 0.057847 | 0.0 | 3.28 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.03 Other | | 0.1665 | | | 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: 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 = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918585 -3027.5724 -3027.5724 -4164.9492 2769.8319 -4123.2591 -11141.42 -3027.5724 0 918600 -3027.5966 -3027.5966 1663.3456 3854.5906 1717.6169 -582.17076 -3027.5966 0 918700 -3027.6012 -3027.6012 -15.495864 -22.89162 -18.652476 -4.9434953 -3027.6012 0 918800 -3027.6014 -3027.6014 1.6424703 -4.4759937 11.114092 -1.7106872 -3027.6014 0 918900 -3027.6014 -3027.6014 1.0584575 0.4016582 1.3585573 1.4151571 -3027.6014 0 919000 -3027.6014 -3027.6014 3.3216805 2.0459929 4.035882 3.8831666 -3027.6014 0 919090 -3027.6014 -3027.6014 0.21275473 0.27585605 0.38592821 -0.023520076 -3027.6014 0 Loop time of 1.93492 on 1 procs for 505 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 = -3027.57241065 -3027.60144379 -3027.60144379 Force two-norm initial, final = 12.0311 0.000457902 Force max component initial, final = 10.569 0.000366046 Final line search alpha, max atom move = 1 0.000366046 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 64.40 Neigh | 0.45626 | 0.45626 | 0.45626 | 0.0 | 23.58 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 6.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.03 Other | | 0.1147 | | | 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: 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 = 203 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919090 -3028.5362 -3028.5362 -4993.784 3841.5447 -5349.331 -13473.566 -3028.5362 0 919100 -3028.5687 -3028.5687 -8064.5578 -730.85122 -11730.068 -11732.754 -3028.5687 0 919200 -3028.5797 -3028.5797 -331.47605 -35.957337 -815.37416 -143.09664 -3028.5797 0 919300 -3028.5801 -3028.5801 11.338196 -26.192698 33.180883 27.026404 -3028.5801 0 919400 -3028.5801 -3028.5801 -5.1765837 -8.9436334 -1.2150569 -5.3710608 -3028.5801 0 919500 -3028.5801 -3028.5801 -0.63926765 -4.8093616 1.3443443 1.5472143 -3028.5801 0 919600 -3028.5801 -3028.5801 -1.3739011 -0.96707915 -1.9677079 -1.1869163 -3028.5801 0 919700 -3028.5801 -3028.5801 0.60533676 0.80410426 0.60359811 0.40830791 -3028.5801 0 919800 -3028.5801 -3028.5801 -0.083474543 0.17232644 0.21688501 -0.63963508 -3028.5801 0 919900 -3028.5801 -3028.5801 -0.02176859 -0.034306013 -0.083010775 0.05201102 -3028.5801 0 920000 -3028.5801 -3028.5801 1.49252e-06 2.6313798e-05 1.3122687e-05 -3.4958925e-05 -3028.5801 0 920100 -3028.5801 -3028.5801 4.6277856e-08 3.2549557e-07 -1.8454945e-07 -2.1125496e-09 -3028.5801 0 920145 -3028.5801 -3028.5801 -1.7187576e-07 -1.5165468e-07 -1.0684135e-07 -2.5713125e-07 -3028.5801 0 Loop time of 2.92887 on 1 procs for 1055 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 = -3028.53618137 -3028.58011226 -3028.58011226 Force two-norm initial, final = 14.7864 3.04105e-10 Force max component initial, final = 12.779 2.43886e-10 Final line search alpha, max atom move = 1 2.43886e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2223 | 2.2223 | 2.2223 | 0.0 | 75.88 Neigh | 0.3528 | 0.3528 | 0.3528 | 0.0 | 12.05 Comm | 0.10715 | 0.10715 | 0.10715 | 0.0 | 3.66 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.04 Other | | 0.2452 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 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 : 920145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920145 -3029.6085 -3029.6085 -5555.4943 4836.3108 -6544.7773 -14958.016 -3029.6085 0 920200 -3029.6612 -3029.6612 -958.26625 -1733.6196 187.61062 -1328.7898 -3029.6612 0 920300 -3029.6624 -3029.6624 -14.347883 40.205077 -48.194804 -35.053922 -3029.6624 0 920400 -3029.6624 -3029.6624 -12.770339 -6.2637577 -9.1537859 -22.893474 -3029.6624 0 920500 -3029.6624 -3029.6624 2.1994908 8.902911 3.8134626 -6.1179012 -3029.6624 0 920600 -3029.6624 -3029.6624 -0.24414854 1.328801 -0.93892928 -1.1223173 -3029.6624 0 920700 -3029.6624 -3029.6624 1.3342782 0.67075223 1.3059138 2.0261687 -3029.6624 0 920745 -3029.6624 -3029.6624 0.2973215 0.38498322 0.54294001 -0.035958722 -3029.6624 0 Loop time of 1.64382 on 1 procs for 600 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 = -3029.60850666 -3029.66243844 -3029.66243844 Force two-norm initial, final = 16.7476 0.000731612 Force max component initial, final = 14.1838 0.000514762 Final line search alpha, max atom move = 1 0.000514762 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 63.81 Neigh | 0.38472 | 0.38472 | 0.38472 | 0.0 | 23.40 Comm | 0.053416 | 0.053416 | 0.053416 | 0.0 | 3.25 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.04 Other | | 0.156 | | | 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: 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 = 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 : 920745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920745 -3030.655 -3030.655 -5336.2868 5895.1127 -7584.5898 -14319.383 -3030.655 0 920800 -3030.7028 -3030.7028 -777.00681 -445.32958 -1466.3791 -419.31176 -3030.7028 0 920900 -3030.7053 -3030.7053 5.9683085 9.0546653 8.8155716 0.034688634 -3030.7053 0 921000 -3030.7053 -3030.7053 -5.5071661 -42.366183 5.8322252 20.01246 -3030.7053 0 921100 -3030.7053 -3030.7053 -2.2687514 -6.8819319 -1.4735027 1.5491804 -3030.7053 0 921200 -3030.7053 -3030.7053 0.2163515 -1.0138899 3.1881465 -1.5252021 -3030.7053 0 921300 -3030.7053 -3030.7053 0.15420114 -0.16872365 0.25644077 0.37488631 -3030.7053 0 921400 -3030.7053 -3030.7053 0.00025960796 -0.00090220179 -0.012588043 0.014269068 -3030.7053 0 921441 -3030.7053 -3030.7053 0.0017189373 0.013507047 -0.017394603 0.0090443677 -3030.7053 0 Loop time of 1.82601 on 1 procs for 696 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 = -3030.65496656 -3030.70532818 -3030.70532818 Force two-norm initial, final = 16.8982 3.68474e-05 Force max component initial, final = 13.575 1.64889e-05 Final line search alpha, max atom move = 1 1.64889e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2369 | 1.2369 | 1.2369 | 0.0 | 67.74 Neigh | 0.35413 | 0.35413 | 0.35413 | 0.0 | 19.39 Comm | 0.073997 | 0.073997 | 0.073997 | 0.0 | 4.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.04 Other | | 0.16 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 218 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921441 -3031.4593 -3031.4593 -3938.1321 7091.6701 -8274.7321 -10631.334 -3031.4593 0 921500 -3031.4879 -3031.4879 -115.70799 -304.61651 -64.742898 22.235446 -3031.4879 0 921600 -3031.4888 -3031.4888 -3.105603 -18.685994 13.666478 -4.2972931 -3031.4888 0 921700 -3031.4888 -3031.4888 -3.2546727 -8.5354292 0.69461418 -1.9232031 -3031.4888 0 921800 -3031.4888 -3031.4888 0.82323099 0.21514443 0.50812536 1.7464232 -3031.4888 0 921900 -3031.4888 -3031.4888 -0.61049656 -0.61939778 -0.79884699 -0.41324489 -3031.4888 0 922000 -3031.4888 -3031.4888 -0.36960283 -1.3550335 0.88829469 -0.64206969 -3031.4888 0 922100 -3031.4888 -3031.4888 0.64370514 0.93122011 0.58246195 0.41743336 -3031.4888 0 922200 -3031.4888 -3031.4888 -0.0030955586 -0.0047786826 -0.0039917582 -0.00051623498 -3031.4888 0 922300 -3031.4888 -3031.4888 -8.1312898e-05 -0.00056602292 -4.1886221e-05 0.00036397045 -3031.4888 0 922400 -3031.4888 -3031.4888 -1.6403363e-06 1.6560237e-06 -1.1116903e-06 -5.4653422e-06 -3031.4888 0 922470 -3031.4888 -3031.4888 -7.0756452e-07 2.1805969e-07 -1.2577519e-06 -1.0830013e-06 -3031.4888 0 Loop time of 2.91489 on 1 procs for 1029 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 = -3031.45929649 -3031.48880505 -3031.48880505 Force two-norm initial, final = 14.7926 1.59593e-09 Force max component initial, final = 10.0764 1.19214e-09 Final line search alpha, max atom move = 1 1.19214e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2608 | 2.2608 | 2.2608 | 0.0 | 77.56 Neigh | 0.32283 | 0.32283 | 0.32283 | 0.0 | 11.08 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 3.65 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.04 Other | | 0.2236 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 922470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922470 -3031.7385 -3031.7385 -1267.3517 8159.2659 -8397.6278 -3563.6934 -3031.7385 0 922500 -3031.7434 -3031.7434 -113.61565 -22.59334 231.8212 -550.07482 -3031.7434 0 922600 -3031.7436 -3031.7436 20.808827 168.12331 -27.629923 -78.066907 -3031.7436 0 922700 -3031.7436 -3031.7436 1.7733812 1.0536844 3.6787372 0.58772188 -3031.7436 0 922800 -3031.7436 -3031.7436 -1.1406001 -0.64330482 -2.6261236 -0.15237186 -3031.7436 0 922900 -3031.7436 -3031.7436 -1.8324783 -0.60592491 -0.67352497 -4.2179851 -3031.7436 0 923000 -3031.7436 -3031.7436 0.1385036 -0.066232153 0.082753628 0.39898933 -3031.7436 0 923100 -3031.7436 -3031.7436 0.053668435 0.090692532 0.024972023 0.045340749 -3031.7436 0 923200 -3031.7436 -3031.7436 -0.0022320003 -0.0030373433 -0.0015043665 -0.002154291 -3031.7436 0 923300 -3031.7436 -3031.7436 9.5704953e-08 1.7429987e-06 -7.3645218e-08 -1.3822386e-06 -3031.7436 0 923320 -3031.7436 -3031.7436 1.5019322e-07 2.8701936e-07 -1.248916e-08 1.7604946e-07 -3031.7436 0 Loop time of 1.81192 on 1 procs for 850 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 = -3031.73851785 -3031.74361242 -3031.74361242 Force two-norm initial, final = 11.6501 4.57184e-10 Force max component initial, final = 7.95799 2.71908e-10 Final line search alpha, max atom move = 1 2.71908e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4117 | 1.4117 | 1.4117 | 0.0 | 77.91 Neigh | 0.15952 | 0.15952 | 0.15952 | 0.0 | 8.80 Comm | 0.055781 | 0.055781 | 0.055781 | 0.0 | 3.08 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.05 Other | | 0.1837 | | | 10.14 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 142 Dangerous builds = 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 : 923320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923320 -3031.224 -3031.224 2729.9971 8777.9686 -7768.0649 7180.0875 -3031.224 0 923400 -3031.2374 -3031.2374 372.95382 475.61662 865.38488 -222.14004 -3031.2374 0 923500 -3031.2377 -3031.2377 3.717397 16.900421 -6.6404387 0.89220907 -3031.2377 0 923600 -3031.2377 -3031.2377 -0.005884485 -1.9589018 1.1560192 0.78522915 -3031.2377 0 923700 -3031.2377 -3031.2377 0.051018923 -0.15534287 0.13526708 0.17313256 -3031.2377 0 923800 -3031.2377 -3031.2377 -0.067318251 -0.36930188 0.17828056 -0.010933434 -3031.2377 0 923897 -3031.2377 -3031.2377 0.073689682 0.051040952 0.49325778 -0.32322969 -3031.2377 0 Loop time of 1.85031 on 1 procs for 577 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 = -3031.22396589 -3031.23765908 -3031.23765908 Force two-norm initial, final = 13.2124 0.000586326 Force max component initial, final = 8.318 0.000467576 Final line search alpha, max atom move = 1 0.000467576 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3566 | 1.3566 | 1.3566 | 0.0 | 73.32 Neigh | 0.29986 | 0.29986 | 0.29986 | 0.0 | 16.21 Comm | 0.048604 | 0.048604 | 0.048604 | 0.0 | 2.63 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.1444 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 175 Dangerous builds = 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 : 923897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923897 -3029.8156 -3029.8156 7340.3264 8480.6757 -6473.7664 20014.07 -3029.8156 0 923900 -3029.8277 -3029.8277 7021.7887 675.44825 2526.6525 17863.265 -3029.8277 0 924000 -3029.9031 -3029.9031 -24.199768 -60.653328 93.827608 -105.77358 -3029.9031 0 924100 -3029.904 -3029.904 40.413685 145.53914 68.411113 -92.709202 -3029.904 0 924200 -3029.904 -3029.904 1.007266 1.2300044 6.8400627 -5.0482691 -3029.904 0 924300 -3029.904 -3029.904 2.1923438 2.4064148 1.3317789 2.8388378 -3029.904 0 924400 -3029.904 -3029.904 0.47203136 0.58143155 -0.025697003 0.86035955 -3029.904 0 924500 -3029.904 -3029.904 -1.403486 -1.0401765 -2.3423311 -0.82795061 -3029.904 0 924600 -3029.904 -3029.904 -0.27588466 -0.49375556 -0.38356076 0.049662355 -3029.904 0 924661 -3029.904 -3029.904 0.014172852 0.015730579 0.013105381 0.013682597 -3029.904 0 Loop time of 2.69448 on 1 procs for 764 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 = -3029.8155535 -3029.90402811 -3029.90402811 Force two-norm initial, final = 22.3571 4.96094e-05 Force max component initial, final = 18.9673 1.49103e-05 Final line search alpha, max atom move = 1 1.49103e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 69.57 Neigh | 0.40887 | 0.40887 | 0.40887 | 0.0 | 15.17 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 4.07 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.03 Other | | 0.3004 | | | 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: 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 = 213 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 : 924661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924661 -3027.6844 -3027.6844 11626.43 7351.2067 -4660.0545 32188.138 -3027.6844 0 924700 -3027.8818 -3027.8818 134.78888 2087.5394 -2277.6902 594.5174 -3027.8818 0 924800 -3027.8943 -3027.8943 -354.08882 -452.9628 -279.28286 -330.02079 -3027.8943 0 924900 -3027.8945 -3027.8945 54.267475 160.83575 -12.535157 14.501834 -3027.8945 0 925000 -3027.8945 -3027.8945 14.705427 8.0234162 30.066157 6.0267094 -3027.8945 0 925100 -3027.8945 -3027.8945 -17.825373 -24.583306 -25.625018 -3.2677952 -3027.8945 0 925200 -3027.8945 -3027.8945 -0.49374818 0.015302284 1.2563797 -2.7529265 -3027.8945 0 925300 -3027.8945 -3027.8945 -0.23940561 -0.47068746 0.3078202 -0.55534957 -3027.8945 0 925400 -3027.8945 -3027.8945 -0.10167037 -0.34467675 0.029345042 0.010320607 -3027.8945 0 925471 -3027.8945 -3027.8945 0.00067632278 0.0037271448 -0.0044386691 0.0027404926 -3027.8945 0 Loop time of 1.85021 on 1 procs for 810 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 = -3027.68441516 -3027.89454328 -3027.89454328 Force two-norm initial, final = 33.0743 6.5193e-06 Force max component initial, final = 30.5131 4.21002e-06 Final line search alpha, max atom move = 1 4.21002e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2301 | 1.2301 | 1.2301 | 0.0 | 66.48 Neigh | 0.40362 | 0.40362 | 0.40362 | 0.0 | 21.81 Comm | 0.06935 | 0.06935 | 0.06935 | 0.0 | 3.75 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.1459 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 271 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925471 -3025.1747 -3025.1747 14350.079 5395.9752 -3079.6413 40733.904 -3025.1747 0 925500 -3025.4651 -3025.4651 -1153.4689 -2062.8342 -901.04261 -496.52988 -3025.4651 0 925600 -3025.489 -3025.489 558.53516 439.50294 651.21631 584.88622 -3025.489 0 925700 -3025.4903 -3025.4903 16.577008 1.4179155 27.715117 20.597992 -3025.4903 0 925800 -3025.4903 -3025.4903 -24.545959 28.103484 -26.270494 -75.470868 -3025.4903 0 925900 -3025.4903 -3025.4903 0.12613786 -0.11753896 0.31809316 0.17785938 -3025.4903 0 926000 -3025.4903 -3025.4903 0.075334346 -0.056090174 -0.13490524 0.41699846 -3025.4903 0 926100 -3025.4903 -3025.4903 -0.097499738 -0.019782041 -0.084845505 -0.18787167 -3025.4903 0 926200 -3025.4903 -3025.4903 -0.02930694 -0.04723235 0.0078641456 -0.048552616 -3025.4903 0 926300 -3025.4903 -3025.4903 -6.1310485e-05 -5.5367425e-05 -6.2657582e-05 -6.5906449e-05 -3025.4903 0 926400 -3025.4903 -3025.4903 -1.347465e-06 -1.4021047e-06 -1.3156386e-06 -1.3246518e-06 -3025.4903 0 926500 -3025.4903 -3025.4903 -3.2921175e-08 -1.3011561e-08 -4.1521856e-08 -4.4230108e-08 -3025.4903 0 926534 -3025.4903 -3025.4903 -2.2200305e-08 -3.6863814e-08 -4.4325481e-08 1.4588379e-08 -3025.4903 0 Loop time of 2.82529 on 1 procs for 1063 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 = -3025.17468945 -3025.49031232 -3025.49031232 Force two-norm initial, final = 40.9087 7.29704e-11 Force max component initial, final = 38.6311 4.20621e-11 Final line search alpha, max atom move = 1 4.20621e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1554 | 2.1554 | 2.1554 | 0.0 | 76.29 Neigh | 0.30741 | 0.30741 | 0.30741 | 0.0 | 10.88 Comm | 0.12092 | 0.12092 | 0.12092 | 0.0 | 4.28 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.05 Other | | 0.24 | | | 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: 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 = 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 : 926534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926534 -3022.6051 -3022.6051 15228.346 3385.7782 -1863.9118 44163.173 -3022.6051 0 926600 -3022.9603 -3022.9603 -2394.7087 -2156.0192 -2538.5565 -2489.5505 -3022.9603 0 926700 -3022.9666 -3022.9666 -108.87896 227.28713 -502.45366 -51.470365 -3022.9666 0 926800 -3022.9667 -3022.9667 -0.63749899 14.796348 -22.453724 5.7448788 -3022.9667 0 926900 -3022.9667 -3022.9667 0.23231644 -4.050888 2.8857738 1.8620634 -3022.9667 0 927000 -3022.9667 -3022.9667 0.40092306 0.75280267 -1.0548793 1.5048458 -3022.9667 0 927100 -3022.9667 -3022.9667 -0.061800801 0.12239381 -0.64079227 0.33299605 -3022.9667 0 927200 -3022.9667 -3022.9667 0.04843652 0.88018761 -0.83046438 0.095586334 -3022.9667 0 927300 -3022.9667 -3022.9667 0.21644803 0.25371477 0.02113064 0.37449869 -3022.9667 0 927400 -3022.9667 -3022.9667 0.26488172 0.29232288 0.11470419 0.38761809 -3022.9667 0 927500 -3022.9667 -3022.9667 0.03992878 0.11268547 0.045356508 -0.038255636 -3022.9667 0 927600 -3022.9667 -3022.9667 -0.0074728603 -0.030002774 -0.0079400658 0.015524259 -3022.9667 0 927700 -3022.9667 -3022.9667 0.020563863 -0.020158626 0.034081698 0.047768517 -3022.9667 0 927800 -3022.9667 -3022.9667 -0.00054315474 -0.0010193301 0.00072172795 -0.0013318621 -3022.9667 0 927816 -3022.9667 -3022.9667 -0.0019609148 -0.00077030184 -0.0030855604 -0.0020268822 -3022.9667 0 Loop time of 2.78025 on 1 procs for 1282 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 = -3022.60511623 -3022.96673484 -3022.96673484 Force two-norm initial, final = 44.0384 6.72337e-06 Force max component initial, final = 41.9066 2.92965e-06 Final line search alpha, max atom move = 1 2.92965e-06 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.182 | 2.182 | 2.182 | 0.0 | 78.48 Neigh | 0.27538 | 0.27538 | 0.27538 | 0.0 | 9.90 Comm | 0.082952 | 0.082952 | 0.082952 | 0.0 | 2.98 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.05 Other | | 0.2382 | | | 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: 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 = 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 : 927816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927816 -3020.1704 -3020.1704 14735.823 1219.8125 -1012.2842 43999.942 -3020.1704 0 927900 -3020.5191 -3020.5191 282.73271 625.55671 173.15337 49.48806 -3020.5191 0 928000 -3020.5237 -3020.5237 -161.20047 -170.2396 18.418514 -331.78033 -3020.5237 0 928100 -3020.5238 -3020.5238 -151.07909 -69.996311 -344.11962 -39.12134 -3020.5238 0 928200 -3020.5238 -3020.5238 27.13997 -62.013488 63.078006 80.355394 -3020.5238 0 928300 -3020.5238 -3020.5238 4.1104406 8.3439965 0.39478885 3.5925366 -3020.5238 0 928400 -3020.5238 -3020.5238 -0.94042124 2.2413549 -2.2597554 -2.8028632 -3020.5238 0 928480 -3020.5238 -3020.5238 0.63151106 0.17454729 0.48231702 1.2376689 -3020.5238 0 Loop time of 2.01313 on 1 procs for 664 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 = -3020.17036044 -3020.52380238 -3020.52380238 Force two-norm initial, final = 43.7267 0.00131865 Force max component initial, final = 41.7775 0.00117507 Final line search alpha, max atom move = 1 0.00117507 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 63.70 Neigh | 0.49487 | 0.49487 | 0.49487 | 0.0 | 24.58 Comm | 0.076313 | 0.076313 | 0.076313 | 0.0 | 3.79 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.04 Other | | 0.1588 | | | 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: 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 = 291 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 : 928480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928480 -3017.9663 -3017.9663 13755.051 68.59707 -439.82579 41636.38 -3017.9663 0 928500 -3018.2432 -3018.2432 -977.83908 -170.81563 -1229.1062 -1533.5955 -3018.2432 0 928600 -3018.2766 -3018.2766 84.018515 -37.88582 130.96343 158.97794 -3018.2766 0 928700 -3018.2772 -3018.2772 21.576343 9.6647459 -32.050885 87.115168 -3018.2772 0 928800 -3018.2772 -3018.2772 -7.8274432 -11.641272 -1.2742593 -10.566798 -3018.2772 0 928900 -3018.2772 -3018.2772 21.591007 42.549455 -3.4945249 25.718092 -3018.2772 0 929000 -3018.2772 -3018.2772 0.10689313 0.42181189 -0.53376713 0.43263465 -3018.2772 0 929100 -3018.2772 -3018.2772 -0.39223328 -0.018068243 -0.62850913 -0.53012248 -3018.2772 0 929200 -3018.2772 -3018.2772 -1.5095441 -0.35477756 -2.0478053 -2.1260493 -3018.2772 0 929300 -3018.2772 -3018.2772 -0.018260638 0.031850951 -0.084792223 -0.0018406433 -3018.2772 0 929400 -3018.2772 -3018.2772 0.0002282626 0.0016265297 -0.0013326231 0.00039088127 -3018.2772 0 929475 -3018.2772 -3018.2772 -1.8725014e-06 2.4825573e-07 -1.0795854e-05 4.9300936e-06 -3018.2772 0 Loop time of 2.01513 on 1 procs for 995 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 = -3017.96627828 -3018.27721433 -3018.27721433 Force two-norm initial, final = 41.3168 6.78384e-08 Force max component initial, final = 39.5581 1.77541e-08 Final line search alpha, max atom move = 1 1.77541e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4093 | 1.4093 | 1.4093 | 0.0 | 69.94 Neigh | 0.36246 | 0.36246 | 0.36246 | 0.0 | 17.99 Comm | 0.074785 | 0.074785 | 0.074785 | 0.0 | 3.71 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.05 Other | | 0.1672 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 317 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 : 929475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929475 -3016.0256 -3016.0256 12349.976 -715.68407 -126.71415 37892.327 -3016.0256 0 929500 -3016.2634 -3016.2634 -4426.8687 -110.81603 -5234.2623 -7935.5277 -3016.2634 0 929600 -3016.281 -3016.281 -47.401396 -94.992773 -68.90736 21.695943 -3016.281 0 929700 -3016.2816 -3016.2816 -23.126211 17.328601 -20.296288 -66.410945 -3016.2816 0 929800 -3016.2816 -3016.2816 8.4962309 7.8466839 6.183346 11.458663 -3016.2816 0 929900 -3016.2816 -3016.2816 -1.7449805 -5.7053352 -4.3641643 4.8345581 -3016.2816 0 930000 -3016.2816 -3016.2816 0.24381081 -0.24513155 -0.58275539 1.5593194 -3016.2816 0 930100 -3016.2816 -3016.2816 -0.51070068 -0.1005852 -1.0123548 -0.41916199 -3016.2816 0 930200 -3016.2816 -3016.2816 -0.29606265 -0.47551345 -0.26355041 -0.14912409 -3016.2816 0 930300 -3016.2816 -3016.2816 -0.0075462136 -0.013988366 0.010557886 -0.019208161 -3016.2816 0 930400 -3016.2816 -3016.2816 -0.00014384601 -0.00015123798 -0.00011650448 -0.00016379557 -3016.2816 0 930500 -3016.2816 -3016.2816 -2.1001546e-05 1.7168057e-05 -6.0780743e-05 -1.9391952e-05 -3016.2816 0 930600 -3016.2816 -3016.2816 -1.1250657e-07 3.87715e-08 -3.0300392e-07 -7.3287282e-08 -3016.2816 0 930637 -3016.2816 -3016.2816 1.0622305e-07 -2.3176897e-07 1.2771352e-07 4.2272461e-07 -3016.2816 0 Loop time of 1.98413 on 1 procs for 1162 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 = -3016.02560214 -3016.28164145 -3016.28164145 Force two-norm initial, final = 37.5711 5.67344e-10 Force max component initial, final = 36.0227 4.01859e-10 Final line search alpha, max atom move = 1 4.01859e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4888 | 1.4888 | 1.4888 | 0.0 | 75.03 Neigh | 0.24496 | 0.24496 | 0.24496 | 0.0 | 12.35 Comm | 0.074043 | 0.074043 | 0.074043 | 0.0 | 3.73 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.06 Other | | 0.1748 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59702 ave 59702 max 59702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59702 Ave neighs/atom = 514.672 Neighbor list builds = 229 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930637 -3016.1297 -3016.1297 841.75218 200.58078 -310.72603 2635.4018 -3016.1297 0 930700 -3016.1311 -3016.1311 39.350694 86.630047 39.761555 -8.339519 -3016.1311 0 930800 -3016.1311 -3016.1311 -7.3100966 -3.1125387 -3.8809442 -14.936807 -3016.1311 0 930900 -3016.1311 -3016.1311 0.83744931 1.1941802 0.61563188 0.70253582 -3016.1311 0 931000 -3016.1311 -3016.1311 -0.26115894 -0.1953211 -0.3245092 -0.26364651 -3016.1311 0 931100 -3016.1311 -3016.1311 0.029241503 -0.2316989 0.26498903 0.054434374 -3016.1311 0 931128 -3016.1311 -3016.1311 0.047451775 0.12050036 -0.028691821 0.050546783 -3016.1311 0 Loop time of 1.78574 on 1 procs for 491 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 = -3016.12971679 -3016.13112472 -3016.13112472 Force two-norm initial, final = 2.63509 0.000153567 Force max component initial, final = 2.50681 0.000114625 Final line search alpha, max atom move = 1 0.000114625 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 62.39 Neigh | 0.36228 | 0.36228 | 0.36228 | 0.0 | 20.29 Comm | 0.11623 | 0.11623 | 0.11623 | 0.0 | 6.51 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.1923 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931128 -3014.2092 -3014.2092 10737.371 -1188.5919 -37.198095 33437.904 -3014.2092 0 931200 -3014.4049 -3014.4049 0.076736176 3.2282229 -366.61097 363.61296 -3014.4049 0 931300 -3014.408 -3014.408 9.8985123 94.352678 -6.4738446 -58.183297 -3014.408 0 931400 -3014.408 -3014.408 -20.278727 -70.909718 7.6212752 2.4522627 -3014.408 0 931500 -3014.4081 -3014.4081 -3.5670027 -2.9819368 -4.0675228 -3.6515484 -3014.4081 0 931600 -3014.4081 -3014.4081 -0.45718437 -2.5193139 0.17354776 0.97421303 -3014.4081 0 931678 -3014.4081 -3014.4081 0.030461079 0.033632914 0.01863892 0.039111403 -3014.4081 0 Loop time of 1.48668 on 1 procs for 550 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 = -3014.20921852 -3014.40806383 -3014.40806383 Force two-norm initial, final = 33.1416 0.000113846 Force max component initial, final = 31.8077 3.72043e-05 Final line search alpha, max atom move = 1 3.72043e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9474 | 0.9474 | 0.9474 | 0.0 | 63.73 Neigh | 0.35 | 0.35 | 0.35 | 0.0 | 23.54 Comm | 0.068691 | 0.068691 | 0.068691 | 0.0 | 4.62 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.1197 | | | 8.05 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 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 : 931678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931678 -3012.808 -3012.808 8989.9846 -1534.9687 56.602653 28448.32 -3012.808 0 931700 -3012.9372 -3012.9372 -1008.5673 -838.96958 -1584.7741 -601.9582 -3012.9372 0 931800 -3012.9523 -3012.9523 -241.63116 -103.3468 -277.87414 -343.67254 -3012.9523 0 931900 -3012.9537 -3012.9537 2.2159069 -29.523587 51.996991 -15.825684 -3012.9537 0 932000 -3012.9537 -3012.9537 -4.7913287 -3.8706285 -15.922496 5.4191382 -3012.9537 0 932100 -3012.9537 -3012.9537 -0.56620564 -0.40228526 -0.87837179 -0.41795986 -3012.9537 0 932200 -3012.9537 -3012.9537 -0.011174879 -0.01577752 -0.013199525 -0.0045475925 -3012.9537 0 932212 -3012.9537 -3012.9537 0.004989628 -0.019941218 -0.0042450025 0.039155105 -3012.9537 0 Loop time of 1.68554 on 1 procs for 534 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 = -3012.80802088 -3012.95371702 -3012.95371702 Force two-norm initial, final = 28.2106 4.24634e-05 Force max component initial, final = 27.0753 3.72654e-05 Final line search alpha, max atom move = 1 3.72654e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 68.68 Neigh | 0.31984 | 0.31984 | 0.31984 | 0.0 | 18.98 Comm | 0.062422 | 0.062422 | 0.062422 | 0.0 | 3.70 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.04 Other | | 0.1448 | | | 8.59 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 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 : 932212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932212 -3011.6547 -3011.6547 7305.8338 -1672.3628 34.04443 23555.82 -3011.6547 0 932300 -3011.7544 -3011.7544 0.013420199 -689.2832 302.61767 386.70579 -3011.7544 0 932400 -3011.7558 -3011.7558 -24.629279 -26.715649 74.249217 -121.42141 -3011.7558 0 932500 -3011.7558 -3011.7558 3.5932712 1.4882302 6.1861267 3.1054568 -3011.7558 0 932600 -3011.7558 -3011.7558 3.1403922 -0.38604242 2.5493404 7.2578788 -3011.7558 0 932700 -3011.7558 -3011.7558 0.53461067 0.39891455 0.74816794 0.45674953 -3011.7558 0 932800 -3011.7558 -3011.7558 -0.028572698 -0.028958498 -0.0010520675 -0.055707527 -3011.7558 0 932900 -3011.7558 -3011.7558 -0.012810023 0.0096244495 -0.023487675 -0.024566843 -3011.7558 0 933000 -3011.7558 -3011.7558 -0.010552699 -0.01515786 -0.0098962416 -0.0066039947 -3011.7558 0 933100 -3011.7558 -3011.7558 0.00010853198 0.00014802174 -0.00088869091 0.0010662651 -3011.7558 0 933168 -3011.7558 -3011.7558 -0.00029141245 -0.00043536461 -0.00042439974 -1.4472999e-05 -3011.7558 0 Loop time of 3.3066 on 1 procs for 956 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 = -3011.65471958 -3011.75581544 -3011.75581544 Force two-norm initial, final = 23.3747 9.24082e-07 Force max component initial, final = 22.429 4.14713e-07 Final line search alpha, max atom move = 1 4.14713e-07 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4945 | 2.4945 | 2.4945 | 0.0 | 75.44 Neigh | 0.47152 | 0.47152 | 0.47152 | 0.0 | 14.26 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 3.22 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.03 Other | | 0.2328 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 Neighbor list builds = 245 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 : 933168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933168 -3010.7362 -3010.7362 5831.653 -1506.3752 160.09133 18841.243 -3010.7362 0 933200 -3010.7967 -3010.7967 111.61575 1.1093238 702.05369 -368.31577 -3010.7967 0 933300 -3010.8016 -3010.8016 -13.995153 -119.36513 40.335073 37.044593 -3010.8016 0 933400 -3010.8017 -3010.8017 -16.176285 -21.253129 2.6936033 -29.969329 -3010.8017 0 933500 -3010.8017 -3010.8017 17.966389 5.8551006 25.746409 22.297658 -3010.8017 0 933600 -3010.8017 -3010.8017 4.6002549 1.2037986 8.3399136 4.2570524 -3010.8017 0 933700 -3010.8017 -3010.8017 -0.16022447 -0.16207913 0.011729546 -0.33032382 -3010.8017 0 933750 -3010.8017 -3010.8017 1.052887 0.73542841 1.1284578 1.2947747 -3010.8017 0 Loop time of 1.90839 on 1 procs for 582 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 = -3010.73617213 -3010.80170405 -3010.80170405 Force two-norm initial, final = 18.7032 0.00190016 Force max component initial, final = 17.9468 0.00123331 Final line search alpha, max atom move = 1 0.00123331 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3085 | 1.3085 | 1.3085 | 0.0 | 68.56 Neigh | 0.35414 | 0.35414 | 0.35414 | 0.0 | 18.56 Comm | 0.079358 | 0.079358 | 0.079358 | 0.0 | 4.16 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.1656 | | | 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 = 220 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 : 933750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933750 -3010.0391 -3010.0391 4444.9911 -1121.8331 130.92576 14325.881 -3010.0391 0 933800 -3010.0753 -3010.0753 -851.95516 -932.62417 -718.6139 -904.62742 -3010.0753 0 933900 -3010.0774 -3010.0774 5.3449184 -12.378054 119.74458 -91.331774 -3010.0774 0 934000 -3010.0774 -3010.0774 -88.429465 -87.420291 -61.273533 -116.59457 -3010.0774 0 934100 -3010.0774 -3010.0774 -2.4575013 0.41116275 -4.9563302 -2.8273363 -3010.0774 0 934200 -3010.0774 -3010.0774 -0.16535451 0.036010111 -0.24606731 -0.28600634 -3010.0774 0 934300 -3010.0774 -3010.0774 0.035521697 0.00070754328 0.14465943 -0.038801879 -3010.0774 0 934400 -3010.0774 -3010.0774 2.4725776e-05 -0.00071949259 -0.00067791498 0.0014715849 -3010.0774 0 934500 -3010.0774 -3010.0774 0.00028718816 0.00063282836 -4.6764496e-05 0.00027550062 -3010.0774 0 934564 -3010.0774 -3010.0774 5.1905314e-08 7.2711602e-09 3.4009603e-07 -1.9165125e-07 -3010.0774 0 Loop time of 2.90472 on 1 procs for 814 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 = -3010.03907839 -3010.07742678 -3010.07742678 Force two-norm initial, final = 14.2143 7.1892e-10 Force max component initial, final = 13.65 3.24122e-10 Final line search alpha, max atom move = 1 3.24122e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.072 | 2.072 | 2.072 | 0.0 | 71.33 Neigh | 0.47868 | 0.47868 | 0.47868 | 0.0 | 16.48 Comm | 0.090022 | 0.090022 | 0.090022 | 0.0 | 3.10 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.03 Other | | 0.263 | | | 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: 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 = 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 : 934564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934564 -3009.5534 -3009.5534 2952.9828 -972.16676 9.6599949 9821.4552 -3009.5534 0 934600 -3009.5709 -3009.5709 238.28652 63.815286 443.62072 207.42355 -3009.5709 0 934700 -3009.5719 -3009.5719 -47.22423 -158.63525 116.66094 -99.69838 -3009.5719 0 934800 -3009.572 -3009.572 -1.1770783 -0.74855589 -0.59918438 -2.1834947 -3009.572 0 934900 -3009.572 -3009.572 1.9317291 3.7469987 0.56427666 1.4839119 -3009.572 0 935000 -3009.572 -3009.572 -1.1404127 -0.66644102 -1.4504961 -1.3043008 -3009.572 0 935100 -3009.572 -3009.572 -0.065621494 0.0047749014 -0.15519079 -0.046448594 -3009.572 0 935122 -3009.572 -3009.572 0.077051105 0.12386856 0.082905421 0.024379336 -3009.572 0 Loop time of 2.01567 on 1 procs for 558 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 = -3009.55339649 -3009.57197825 -3009.57197825 Force two-norm initial, final = 9.76668 0.000204341 Force max component initial, final = 9.36038 0.000118075 Final line search alpha, max atom move = 1 0.000118075 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 69.00 Neigh | 0.34971 | 0.34971 | 0.34971 | 0.0 | 17.35 Comm | 0.065106 | 0.065106 | 0.065106 | 0.0 | 3.23 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.03 Other | | 0.2092 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 935122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935122 -3009.2734 -3009.2734 1678.4941 -520.70791 -34.045609 5590.2358 -3009.2734 0 935200 -3009.2794 -3009.2794 -26.721864 -71.588537 -29.957147 21.380094 -3009.2794 0 935300 -3009.2796 -3009.2796 1.1903899 4.6221893 -1.434724 0.38370442 -3009.2796 0 935400 -3009.2796 -3009.2796 -4.5092988 -6.7248413 1.2383675 -8.0414225 -3009.2796 0 935500 -3009.2796 -3009.2796 0.11019211 0.013511984 0.15228976 0.1647746 -3009.2796 0 935600 -3009.2796 -3009.2796 -0.0020916767 -0.0033150705 0.0015333897 -0.0044933491 -3009.2796 0 935700 -3009.2796 -3009.2796 -1.356494e-05 -4.0693905e-05 -6.5317519e-06 6.5308367e-06 -3009.2796 0 935800 -3009.2796 -3009.2796 6.8434425e-07 4.426096e-07 2.2823442e-06 -6.7192103e-07 -3009.2796 0 935864 -3009.2796 -3009.2796 -1.7868733e-07 1.4383715e-07 -3.5012431e-07 -3.2977483e-07 -3009.2796 0 Loop time of 2.53241 on 1 procs for 742 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.27336931 -3009.27959572 -3009.27959572 Force two-norm initial, final = 5.56079 4.92185e-10 Force max component initial, final = 5.32869 3.33773e-10 Final line search alpha, max atom move = 1 3.33773e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9224 | 1.9224 | 1.9224 | 0.0 | 75.91 Neigh | 0.25675 | 0.25675 | 0.25675 | 0.0 | 10.14 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 5.30 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.03 Other | | 0.2181 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 935864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935864 -3009.1935 -3009.1935 561.16975 26.805704 -48.116051 1704.8196 -3009.1935 0 935900 -3009.1941 -3009.1941 -97.030284 3.2488957 -145.2266 -149.11314 -3009.1941 0 936000 -3009.1941 -3009.1941 6.0294033 -4.0801257 1.9582148 20.210121 -3009.1941 0 936100 -3009.1941 -3009.1941 3.8277362 1.7709771 2.664181 7.0480505 -3009.1941 0 936200 -3009.1941 -3009.1941 -0.24246505 0.14472011 -0.31091111 -0.56120415 -3009.1941 0 936300 -3009.1941 -3009.1941 -0.11428927 -0.14860307 -0.070602852 -0.12366189 -3009.1941 0 936400 -3009.1941 -3009.1941 -0.044820777 -0.082233329 -0.020748534 -0.031480466 -3009.1941 0 936500 -3009.1941 -3009.1941 -0.0032422338 -0.0045304507 -0.0029720835 -0.0022241671 -3009.1941 0 936600 -3009.1941 -3009.1941 -5.0370536e-07 -1.7499629e-06 -1.4889253e-05 1.51281e-05 -3009.1941 0 936700 -3009.1941 -3009.1941 -2.7338078e-07 -6.8432614e-08 -2.0016802e-06 1.2499704e-06 -3009.1941 0 936738 -3009.1941 -3009.1941 2.5024392e-08 2.2723531e-08 7.9738044e-09 4.4375841e-08 -3009.1941 0 Loop time of 2.0203 on 1 procs for 874 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 = -3009.19353304 -3009.19409318 -3009.19409318 Force two-norm initial, final = 1.68515 7.36221e-11 Force max component initial, final = 1.62521 4.23039e-11 Final line search alpha, max atom move = 1 4.23039e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5685 | 1.5685 | 1.5685 | 0.0 | 77.64 Neigh | 0.1599 | 0.1599 | 0.1599 | 0.0 | 7.91 Comm | 0.068859 | 0.068859 | 0.068859 | 0.0 | 3.41 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.05 Other | | 0.2219 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 936738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936738 -3009.312 -3009.312 -696.95843 196.15463 -10.952743 -2276.0772 -3009.312 0 936800 -3009.313 -3009.313 -17.492028 -9.5564731 -2.9430855 -39.976526 -3009.313 0 936900 -3009.313 -3009.313 48.21759 49.779607 27.040877 67.832285 -3009.313 0 937000 -3009.313 -3009.313 0.29056646 1.3932171 4.3749572 -4.8964749 -3009.313 0 937100 -3009.313 -3009.313 -1.9370064 -2.6372848 1.963617 -5.1373514 -3009.313 0 937200 -3009.313 -3009.313 -0.18499022 -0.58733423 0.15432585 -0.12196229 -3009.313 0 937300 -3009.313 -3009.313 -0.16220058 -0.036731413 0.014851336 -0.46472168 -3009.313 0 937400 -3009.313 -3009.313 -0.10968056 0.085408152 -0.36902078 -0.04542905 -3009.313 0 937500 -3009.313 -3009.313 -0.053193386 -0.080354401 -0.051382436 -0.027843321 -3009.313 0 937600 -3009.313 -3009.313 -0.00026649909 -0.0015086067 -0.00057653787 0.0012856473 -3009.313 0 937700 -3009.313 -3009.313 -4.5139937e-05 -9.3583675e-05 5.7942383e-05 -9.9778519e-05 -3009.313 0 937795 -3009.313 -3009.313 1.1662393e-05 3.6069316e-05 -1.2680222e-05 1.1598085e-05 -3009.313 0 Loop time of 2.03433 on 1 procs for 1057 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 = -3009.31200444 -3009.31304064 -3009.31304064 Force two-norm initial, final = 2.25887 3.89958e-08 Force max component initial, final = 2.16987 3.43847e-08 Final line search alpha, max atom move = 1 3.43847e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5937 | 1.5937 | 1.5937 | 0.0 | 78.34 Neigh | 0.1985 | 0.1985 | 0.1985 | 0.0 | 9.76 Comm | 0.080939 | 0.080939 | 0.080939 | 0.0 | 3.98 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.06 Other | | 0.1598 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937795 -3009.6304 -3009.6304 -1878.7592 527.24767 -111.38953 -6052.1356 -3009.6304 0 937800 -3009.6352 -3009.6352 -2471.2605 -1190.9711 -1374.1909 -4848.6195 -3009.6352 0 937900 -3009.6379 -3009.6379 1.6862194 23.591516 -186.86995 168.33709 -3009.6379 0 938000 -3009.638 -3009.638 19.824165 27.718642 17.21402 14.539832 -3009.638 0 938100 -3009.638 -3009.638 2.6296326 -0.27855604 -0.59837921 8.765833 -3009.638 0 938200 -3009.638 -3009.638 -3.461313 -4.3613783 -0.11710065 -5.9054601 -3009.638 0 938300 -3009.638 -3009.638 -0.26430599 -0.82619508 -0.50434263 0.53761972 -3009.638 0 938400 -3009.638 -3009.638 -0.50835041 -0.43915722 -0.72199959 -0.36389443 -3009.638 0 938500 -3009.638 -3009.638 -0.00067340042 -0.0024942995 0.0013857767 -0.00091167848 -3009.638 0 938600 -3009.638 -3009.638 -0.0012424008 -0.0015551024 -0.0010879493 -0.0010841509 -3009.638 0 938700 -3009.638 -3009.638 5.0559712e-06 7.2019272e-06 7.3566654e-06 6.093209e-07 -3009.638 0 938710 -3009.638 -3009.638 -9.2613532e-08 -8.1690195e-08 5.9367029e-07 -7.8982069e-07 -3009.638 0 Loop time of 3.38145 on 1 procs for 915 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 = -3009.63036776 -3009.63797445 -3009.63797445 Force two-norm initial, final = 6.01323 5.54141e-09 Force max component initial, final = 5.76948 1.23499e-09 Final line search alpha, max atom move = 1 1.23499e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4858 | 2.4858 | 2.4858 | 0.0 | 73.51 Neigh | 0.41339 | 0.41339 | 0.41339 | 0.0 | 12.23 Comm | 0.11167 | 0.11167 | 0.11167 | 0.0 | 3.30 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.03 Other | | 0.3693 | | | 10.92 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: 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 = 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 : 938710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938710 -3010.1564 -3010.1564 -2976.918 844.35539 17.844064 -9792.9534 -3010.1564 0 938800 -3010.1764 -3010.1764 -497.41379 -37.26825 -628.36454 -826.60857 -3010.1764 0 938900 -3010.1766 -3010.1766 -32.550322 -35.53738 -28.237385 -33.876201 -3010.1766 0 939000 -3010.1766 -3010.1766 -16.392135 -11.942996 -10.141389 -27.09202 -3010.1766 0 939100 -3010.1766 -3010.1766 0.13587704 -9.1354631 1.4913975 8.0516967 -3010.1766 0 939200 -3010.1766 -3010.1766 -0.85904959 -0.5441874 -0.9997914 -1.03317 -3010.1766 0 939252 -3010.1766 -3010.1766 -0.086452559 -0.11189509 -0.032572029 -0.11489056 -3010.1766 0 Loop time of 2.1688 on 1 procs for 542 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 = -3010.15635341 -3010.17658651 -3010.17658651 Force two-norm initial, final = 9.72708 0.000156666 Force max component initial, final = 9.33455 0.000109512 Final line search alpha, max atom move = 1 0.000109512 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3855 | 1.3855 | 1.3855 | 0.0 | 63.88 Neigh | 0.49292 | 0.49292 | 0.49292 | 0.0 | 22.73 Comm | 0.12959 | 0.12959 | 0.12959 | 0.0 | 5.98 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.03 Other | | 0.16 | | | 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: 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 = 232 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939252 -3010.8967 -3010.8967 -4302.3353 1002.6665 -230.41697 -13679.255 -3010.8967 0 939300 -3010.9349 -3010.9349 -696.77209 -1478.3769 237.30889 -849.24824 -3010.9349 0 939400 -3010.9362 -3010.9362 -51.985698 4.8069906 -65.547779 -95.216306 -3010.9362 0 939500 -3010.9363 -3010.9363 -2.280301 -4.4035981 -0.30187185 -2.1354329 -3010.9363 0 939600 -3010.9363 -3010.9363 -1.5240334 8.7331644 -4.9486242 -8.3566402 -3010.9363 0 939700 -3010.9363 -3010.9363 0.36421938 -1.7883359 1.663681 1.217313 -3010.9363 0 939800 -3010.9363 -3010.9363 -0.0020964173 -0.0051037524 0.0082625169 -0.0094480163 -3010.9363 0 939900 -3010.9363 -3010.9363 0.004836675 0.0130298 0.002774375 -0.0012941499 -3010.9363 0 940000 -3010.9363 -3010.9363 9.4541484e-06 2.3983664e-05 2.269495e-05 -1.8316168e-05 -3010.9363 0 940049 -3010.9363 -3010.9363 -3.7347905e-07 -3.2154946e-07 -1.1252781e-06 3.2639045e-07 -3010.9363 0 Loop time of 2.96052 on 1 procs for 797 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.89666179 -3010.9362697 -3010.9362697 Force two-norm initial, final = 13.5657 1.27603e-09 Force max component initial, final = 13.0366 1.07217e-09 Final line search alpha, max atom move = 1 1.07217e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.006 | 2.006 | 2.006 | 0.0 | 67.76 Neigh | 0.48888 | 0.48888 | 0.48888 | 0.0 | 16.51 Comm | 0.16234 | 0.16234 | 0.16234 | 0.0 | 5.48 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.03 Other | | 0.3021 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 940049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940049 -3011.8622 -3011.8622 -5377.7339 1280.2237 -119.53239 -17293.893 -3011.8622 0 940100 -3011.9242 -3011.9242 93.622146 -400.19114 1014.8131 -333.75549 -3011.9242 0 940200 -3011.927 -3011.927 -113.69365 99.84442 -205.46337 -235.462 -3011.927 0 940300 -3011.9271 -3011.9271 -2.7957525 -3.104338 -3.8992289 -1.3836906 -3011.9271 0 940400 -3011.9271 -3011.9271 -0.47214303 -0.4086125 -0.54050455 -0.46731204 -3011.9271 0 940500 -3011.9271 -3011.9271 -0.25276337 -0.41101867 -0.44935742 0.10208599 -3011.9271 0 940600 -3011.9271 -3011.9271 -0.2500598 -0.23910428 -0.44179529 -0.069279833 -3011.9271 0 940700 -3011.9271 -3011.9271 -0.19793546 -0.10891137 -0.1206483 -0.36424672 -3011.9271 0 940800 -3011.9271 -3011.9271 -0.0040197104 -0.045891071 0.015970826 0.017861114 -3011.9271 0 940900 -3011.9271 -3011.9271 -0.00041291549 -0.00048696693 -0.00031294125 -0.00043883829 -3011.9271 0 941000 -3011.9271 -3011.9271 -1.1703307e-06 -6.8513521e-06 6.2171011e-06 -2.8767409e-06 -3011.9271 0 941100 -3011.9271 -3011.9271 6.5955445e-07 1.4123904e-06 -4.0634356e-07 9.7261655e-07 -3011.9271 0 941126 -3011.9271 -3011.9271 1.9470792e-07 2.6367658e-07 1.2171182e-07 1.9873536e-07 -3011.9271 0 Loop time of 3.82185 on 1 procs for 1077 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 = -3011.86216549 -3011.92711036 -3011.92711036 Force two-norm initial, final = 17.1569 3.40078e-10 Force max component initial, final = 16.4772 2.51136e-10 Final line search alpha, max atom move = 1 2.51136e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0206 | 3.0206 | 3.0206 | 0.0 | 79.03 Neigh | 0.48046 | 0.48046 | 0.48046 | 0.0 | 12.57 Comm | 0.089494 | 0.089494 | 0.089494 | 0.0 | 2.34 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.03 Other | | 0.2299 | | | 6.02 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: 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 = 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 : 941126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941126 -3013.0661 -3013.0661 -6568.0738 1292.8992 -42.526618 -20954.594 -3013.0661 0 941200 -3013.1611 -3013.1611 -897.84328 -1625.638 71.960282 -1139.8521 -3013.1611 0 941300 -3013.1633 -3013.1633 35.862148 -129.8846 141.56935 95.901696 -3013.1633 0 941400 -3013.1634 -3013.1634 -9.6600337 19.012246 -22.197955 -25.794392 -3013.1634 0 941500 -3013.1634 -3013.1634 -1.3974055 -2.6323636 -0.39744076 -1.1624121 -3013.1634 0 941600 -3013.1634 -3013.1634 0.16068638 -0.49177761 2.7546432 -1.7808065 -3013.1634 0 941700 -3013.1634 -3013.1634 0.1248386 0.60559634 -0.1897336 -0.041346961 -3013.1634 0 941800 -3013.1634 -3013.1634 -0.094379204 0.069430877 -0.23711123 -0.11545726 -3013.1634 0 941900 -3013.1634 -3013.1634 0.0050745862 -0.0045379576 -0.0063992035 0.02616092 -3013.1634 0 942000 -3013.1634 -3013.1634 -0.0040873377 -0.0035149387 -0.0028944632 -0.0058526112 -3013.1634 0 942100 -3013.1634 -3013.1634 0.0001199045 0.00027106886 0.00033074013 -0.00024209549 -3013.1634 0 942200 -3013.1634 -3013.1634 9.4839891e-07 -0.00021906692 -0.00020088497 0.00042279708 -3013.1634 0 942300 -3013.1634 -3013.1634 7.5617898e-08 6.4404432e-08 1.1543594e-07 4.7013324e-08 -3013.1634 0 942360 -3013.1634 -3013.1634 5.8511473e-08 3.9916067e-08 4.237597e-08 9.3242381e-08 -3013.1634 0 Loop time of 4.24051 on 1 procs for 1234 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 = -3013.06607213 -3013.16336726 -3013.16336726 Force two-norm initial, final = 20.7751 1.09828e-10 Force max component initial, final = 19.9586 8.88103e-11 Final line search alpha, max atom move = 1 8.88103e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0933 | 3.0933 | 3.0933 | 0.0 | 72.95 Neigh | 0.53526 | 0.53526 | 0.53526 | 0.0 | 12.62 Comm | 0.23481 | 0.23481 | 0.23481 | 0.0 | 5.54 Output | 0.012902 | 0.012902 | 0.012902 | 0.0 | 0.30 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.03 Other | | 0.3629 | | | 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: 59671 ave 59671 max 59671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59671 Ave neighs/atom = 514.405 Neighbor list builds = 252 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942360 -3014.5223 -3014.5223 -7739.7869 1273.0183 -15.560688 -24476.818 -3014.5223 0 942400 -3014.6506 -3014.6506 -949.91495 -141.79425 -1763.6458 -944.30479 -3014.6506 0 942500 -3014.6579 -3014.6579 362.73814 473.16447 452.5461 162.50386 -3014.6579 0 942600 -3014.6583 -3014.6583 2.8024836 -0.34840483 1.6632799 7.0925758 -3014.6583 0 942700 -3014.6583 -3014.6583 1.1121802 3.3152973 -2.3357741 2.3570175 -3014.6583 0 942800 -3014.6583 -3014.6583 -0.45945815 -0.64866753 0.018678572 -0.74838549 -3014.6583 0 942900 -3014.6583 -3014.6583 -0.3657444 -0.47957976 -0.18797359 -0.42967985 -3014.6583 0 943000 -3014.6583 -3014.6583 -0.095997746 -0.10803168 -0.026734869 -0.15322669 -3014.6583 0 943100 -3014.6583 -3014.6583 -0.00029073798 0.00037392932 -0.00077606771 -0.00047007555 -3014.6583 0 943200 -3014.6583 -3014.6583 3.1846705e-07 1.2808578e-05 -1.0062511e-05 -1.7906656e-06 -3014.6583 0 943267 -3014.6583 -3014.6583 9.0548206e-08 -9.6538191e-08 9.6292712e-08 2.718901e-07 -3014.6583 0 Loop time of 3.12507 on 1 procs for 907 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.52230166 -3014.65833386 -3014.65833386 Force two-norm initial, final = 24.2645 3.15378e-10 Force max component initial, final = 23.3043 2.58866e-10 Final line search alpha, max atom move = 1 2.58866e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2741 | 2.2741 | 2.2741 | 0.0 | 72.77 Neigh | 0.39184 | 0.39184 | 0.39184 | 0.0 | 12.54 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 5.31 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.2919 | | | 9.34 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: 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 = 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 : 943267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943267 -3016.2419 -3016.2419 -8977.0888 953.24825 18.537725 -27903.052 -3016.2419 0 943300 -3016.4045 -3016.4045 -734.51246 -1316.6724 44.245866 -931.11084 -3016.4045 0 943400 -3016.4222 -3016.4222 -116.92952 -264.46219 -36.433365 -49.893009 -3016.4222 0 943500 -3016.4227 -3016.4227 -12.023414 -35.354601 -3.5299993 2.8143573 -3016.4227 0 943600 -3016.4227 -3016.4227 7.4856172 8.2524874 8.4419627 5.7624016 -3016.4227 0 943700 -3016.4227 -3016.4227 -6.5563441 -8.93935 0.61711324 -11.346796 -3016.4227 0 943800 -3016.4227 -3016.4227 -0.0050771659 -0.032108503 0.0041935165 0.012683489 -3016.4227 0 943900 -3016.4227 -3016.4227 -0.0016715209 -0.0012410295 -0.00470755 0.00093401686 -3016.4227 0 944000 -3016.4227 -3016.4227 2.1559266e-05 8.0266008e-05 -4.6002361e-05 3.0414152e-05 -3016.4227 0 944100 -3016.4227 -3016.4227 9.1043635e-08 1.884744e-07 4.4474909e-07 -3.6009259e-07 -3016.4227 0 944104 -3016.4227 -3016.4227 5.2301196e-07 5.3733858e-07 -1.0765411e-06 2.1082384e-06 -3016.4227 0 Loop time of 3.27044 on 1 procs for 837 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 = -3016.24189115 -3016.42271828 -3016.42271828 Force two-norm initial, final = 27.6505 2.33383e-09 Force max component initial, final = 26.5542 2.00635e-09 Final line search alpha, max atom move = 1 2.00635e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1902 | 2.1902 | 2.1902 | 0.0 | 66.97 Neigh | 0.58251 | 0.58251 | 0.58251 | 0.0 | 17.81 Comm | 0.079107 | 0.079107 | 0.079107 | 0.0 | 2.42 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.03 Other | | 0.4174 | | | 12.76 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: 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 = 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 : 944104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944104 -3018.2295 -3018.2295 -10215.243 440.70014 171.91042 -31258.339 -3018.2295 0 944200 -3018.4576 -3018.4576 -3268.7942 -2718.3151 -3220.3425 -3867.725 -3018.4576 0 944300 -3018.4592 -3018.4592 51.802019 98.281291 49.724264 7.4005011 -3018.4592 0 944400 -3018.4592 -3018.4592 -2.4885402 2.6295533 -8.4451254 -1.6500485 -3018.4592 0 944500 -3018.4592 -3018.4592 -20.371905 -13.784635 -23.329334 -24.001747 -3018.4592 0 944600 -3018.4593 -3018.4593 -1.3725522 -13.239358 3.541305 5.580396 -3018.4593 0 944700 -3018.4593 -3018.4593 -0.20630482 0.13747238 -0.8359361 0.079549273 -3018.4593 0 944748 -3018.4593 -3018.4593 -0.14302753 -0.26407235 0.4554402 -0.62045043 -3018.4593 0 Loop time of 2.5437 on 1 procs for 644 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 = -3018.22948288 -3018.45925379 -3018.45925379 Force two-norm initial, final = 30.9585 0.0008405 Force max component initial, final = 29.7318 0.000590163 Final line search alpha, max atom move = 1 0.000590163 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7363 | 1.7363 | 1.7363 | 0.0 | 68.26 Neigh | 0.52744 | 0.52744 | 0.52744 | 0.0 | 20.74 Comm | 0.079146 | 0.079146 | 0.079146 | 0.0 | 3.11 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0093317 | 0.0093317 | 0.0093317 | 0.0 | 0.37 Other | | 0.1914 | | | 7.52 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: 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 = 274 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 : 944748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944748 -3020.4736 -3020.4736 -11119.654 -256.64226 442.02656 -33544.347 -3020.4736 0 944800 -3020.7335 -3020.7335 -2119.296 -5173.1729 -2106.7854 922.07024 -3020.7335 0 944900 -3020.7477 -3020.7477 -33.50333 58.348288 27.197255 -186.05553 -3020.7477 0 945000 -3020.748 -3020.748 58.619606 89.028582 21.19292 65.637315 -3020.748 0 945100 -3020.748 -3020.748 2.2408501 -22.33963 0.51246846 28.549712 -3020.748 0 945200 -3020.748 -3020.748 -4.788692 -9.9229825 -0.72951721 -3.7135762 -3020.748 0 945300 -3020.748 -3020.748 0.1878435 -0.60508838 0.29682333 0.87179554 -3020.748 0 945400 -3020.748 -3020.748 0.10824065 -0.31994033 0.80866533 -0.16400306 -3020.748 0 945500 -3020.748 -3020.748 -0.75941101 -0.30253938 -1.2369594 -0.73873421 -3020.748 0 945600 -3020.748 -3020.748 0.0017662237 0.028360136 0.0072011956 -0.030262661 -3020.748 0 945700 -3020.748 -3020.748 -0.0019227912 -0.0020991503 -0.0018348254 -0.0018343979 -3020.748 0 945758 -3020.748 -3020.748 -0.00059163617 -0.00071790885 -0.0021209728 0.0010639731 -3020.748 0 Loop time of 3.49407 on 1 procs for 1010 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 = -3020.47362622 -3020.74804595 -3020.74804595 Force two-norm initial, final = 33.2635 2.48051e-06 Force max component initial, final = 31.8875 2.0151e-06 Final line search alpha, max atom move = 1 2.0151e-06 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.371 | 2.371 | 2.371 | 0.0 | 67.86 Neigh | 0.69869 | 0.69869 | 0.69869 | 0.0 | 20.00 Comm | 0.20259 | 0.20259 | 0.20259 | 0.0 | 5.80 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.03 Other | | 0.2204 | | | 6.31 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: 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 = 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 : 945758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945758 -3022.9236 -3022.9236 -11893.14 -1406.8472 848.81859 -35121.391 -3022.9236 0 945800 -3023.215 -3023.215 -1883.9229 -713.99002 -2784.9442 -2152.8344 -3023.215 0 945900 -3023.2313 -3023.2313 160.2115 10.291438 -55.459565 525.80262 -3023.2313 0 946000 -3023.2315 -3023.2315 14.337057 13.682816 9.56592 19.762435 -3023.2315 0 946100 -3023.2315 -3023.2315 3.2428705 3.0803875 2.2041158 4.4441083 -3023.2315 0 946200 -3023.2316 -3023.2316 -1.9477399 -4.725092 -0.060977353 -1.0571504 -3023.2316 0 946300 -3023.2316 -3023.2316 -0.83700422 -0.48419032 -0.28728652 -1.7395358 -3023.2316 0 946400 -3023.2316 -3023.2316 0.0044913376 0.012936595 0.0026140974 -0.0020766795 -3023.2316 0 946500 -3023.2316 -3023.2316 8.0439105e-07 1.9767084e-05 1.638145e-05 -3.3735361e-05 -3023.2316 0 946600 -3023.2316 -3023.2316 -1.0031123e-07 7.0537464e-07 -8.3687812e-07 -1.6943022e-07 -3023.2316 0 946700 -3023.2316 -3023.2316 -2.4869554e-08 -3.6523767e-08 -3.7742208e-08 -3.4268595e-10 -3023.2316 0 946709 -3023.2316 -3023.2316 -1.920144e-08 -6.841735e-08 -2.4703235e-08 3.5516264e-08 -3023.2316 0 Loop time of 3.37565 on 1 procs for 951 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 = -3022.92356133 -3023.23155142 -3023.23155142 Force two-norm initial, final = 34.8828 8.28177e-11 Force max component initial, final = 33.3661 6.4949e-11 Final line search alpha, max atom move = 1 6.4949e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4561 | 2.4561 | 2.4561 | 0.0 | 72.76 Neigh | 0.53303 | 0.53303 | 0.53303 | 0.0 | 15.79 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 3.30 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.03 Other | | 0.2738 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 294 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946709 -3025.4768 -3025.4768 -12210.287 -2786.0049 1427.1599 -35272.015 -3025.4768 0 946800 -3025.7894 -3025.7894 22.917856 -576.12282 1251.8333 -606.95691 -3025.7894 0 946900 -3025.7913 -3025.7913 -87.715741 -367.55434 -397.01597 501.42308 -3025.7913 0 947000 -3025.7913 -3025.7913 -54.562654 -56.326149 -160.90911 53.547298 -3025.7913 0 947100 -3025.7913 -3025.7913 2.4060365 -8.5960604 28.393574 -12.579405 -3025.7913 0 947200 -3025.7913 -3025.7913 0.23840603 -7.7075947 3.4998601 4.9229527 -3025.7913 0 947300 -3025.7913 -3025.7913 -0.23440773 0.5683658 -1.1823982 -0.089190763 -3025.7913 0 947400 -3025.7913 -3025.7913 -0.070717623 -0.115596 -0.099614377 0.003057511 -3025.7913 0 947500 -3025.7913 -3025.7913 -1.7920912e-05 -6.09015e-05 2.4250814e-05 -1.7112051e-05 -3025.7913 0 947600 -3025.7913 -3025.7913 2.9689632e-08 5.2868322e-08 -1.2168228e-07 1.5788286e-07 -3025.7913 0 Loop time of 3.06146 on 1 procs for 891 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 = -3025.47681569 -3025.79134761 -3025.79134761 Force two-norm initial, final = 35.137 2.50278e-10 Force max component initial, final = 33.4879 1.49911e-10 Final line search alpha, max atom move = 1 1.49911e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2668 | 2.2668 | 2.2668 | 0.0 | 74.04 Neigh | 0.49475 | 0.49475 | 0.49475 | 0.0 | 16.16 Comm | 0.092921 | 0.092921 | 0.092921 | 0.0 | 3.04 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.03 Other | | 0.2059 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 947600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947600 -3027.9477 -3027.9477 -11435.527 -4498.6361 2741.3088 -32549.255 -3027.9477 0 947700 -3028.2209 -3028.2209 -186.40131 -295.78376 -173.47545 -89.944734 -3028.2209 0 947800 -3028.2235 -3028.2235 -18.814021 -28.557822 -34.895464 7.011222 -3028.2235 0 947900 -3028.2235 -3028.2235 -34.269192 24.687658 -48.38929 -79.105944 -3028.2235 0 948000 -3028.2235 -3028.2235 7.7865757 3.8929873 19.456364 0.010375494 -3028.2235 0 948100 -3028.2235 -3028.2235 0.54434345 3.0289643 -1.9501615 0.55422746 -3028.2235 0 948200 -3028.2235 -3028.2235 -0.079287823 -0.088326809 -0.020981858 -0.1285548 -3028.2235 0 948300 -3028.2235 -3028.2235 0.0070050809 0.0062914127 0.0026272497 0.01209658 -3028.2235 0 948400 -3028.2235 -3028.2235 0.00016646471 0.00025440217 0.00043377537 -0.0001887834 -3028.2235 0 948500 -3028.2235 -3028.2235 1.4755857e-06 2.3168546e-06 7.1240354e-07 1.397499e-06 -3028.2235 0 948549 -3028.2235 -3028.2235 -6.2464843e-07 -3.8273477e-07 -1.7297322e-07 -1.3182373e-06 -3028.2235 0 Loop time of 3.47338 on 1 procs for 949 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 = -3027.94771144 -3028.22352499 -3028.22352499 Force two-norm initial, final = 32.7418 1.34274e-09 Force max component initial, final = 30.8836 1.25093e-09 Final line search alpha, max atom move = 1 1.25093e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5123 | 2.5123 | 2.5123 | 0.0 | 72.33 Neigh | 0.54609 | 0.54609 | 0.54609 | 0.0 | 15.72 Comm | 0.1067 | 0.1067 | 0.1067 | 0.0 | 3.07 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.014261 | 0.014261 | 0.014261 | 0.0 | 0.41 Other | | 0.2938 | | | 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: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 948549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948549 -3030.0632 -3030.0632 -9859.2659 -6438.1047 4124.9276 -27264.621 -3030.0632 0 948600 -3030.2444 -3030.2444 -2239.5478 -2469.8748 -4553.8983 305.12975 -3030.2444 0 948700 -3030.2522 -3030.2522 115.33422 132.06463 178.51343 35.424604 -3030.2522 0 948800 -3030.2524 -3030.2524 49.295827 40.183758 39.413694 68.29003 -3030.2524 0 948900 -3030.2524 -3030.2524 12.960937 23.996778 3.1494197 11.736612 -3030.2524 0 949000 -3030.2524 -3030.2524 -0.2946445 -0.62997645 -0.13591239 -0.11804465 -3030.2524 0 949100 -3030.2524 -3030.2524 0.036802262 0.027398934 0.031418167 0.051589686 -3030.2524 0 949200 -3030.2524 -3030.2524 -0.015175808 -0.0094685734 -0.013998859 -0.022059991 -3030.2524 0 949300 -3030.2524 -3030.2524 0.00020617561 0.0060065661 0.0069431979 -0.012331237 -3030.2524 0 949318 -3030.2524 -3030.2524 -0.00027994849 0.00013868039 -0.0018094045 0.00083087865 -3030.2524 0 Loop time of 2.95927 on 1 procs for 769 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.06318041 -3030.25239929 -3030.25239929 Force two-norm initial, final = 28.0546 2.50742e-06 Force max component initial, final = 25.8549 1.71486e-06 Final line search alpha, max atom move = 1 1.71486e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9032 | 1.9032 | 1.9032 | 0.0 | 64.31 Neigh | 0.61546 | 0.61546 | 0.61546 | 0.0 | 20.80 Comm | 0.088044 | 0.088044 | 0.088044 | 0.0 | 2.98 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.021432 | 0.021432 | 0.021432 | 0.0 | 0.72 Other | | 0.3309 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 949318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949318 -3031.5164 -3031.5164 -6939.6692 -8496.5935 6022.9861 -18345.4 -3031.5164 0 949400 -3031.5987 -3031.5987 -438.2315 905.62438 16.748939 -2237.0678 -3031.5987 0 949500 -3031.601 -3031.601 3.9995587 74.298544 -109.74765 47.447781 -3031.601 0 949600 -3031.6011 -3031.6011 34.690466 40.429423 34.760344 28.881629 -3031.6011 0 949700 -3031.6011 -3031.6011 -5.83768 -2.8542058 -16.475134 1.8162999 -3031.6011 0 949800 -3031.6011 -3031.6011 -0.82649173 -3.9311863 -2.3662136 3.8179247 -3031.6011 0 949885 -3031.6011 -3031.6011 -0.55975094 -0.2748641 -0.36467929 -1.0397094 -3031.6011 0 Loop time of 2.48597 on 1 procs for 567 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.51644496 -3031.60109309 -3031.60109309 Force two-norm initial, final = 20.7409 0.00108638 Force max component initial, final = 17.3891 0.000985594 Final line search alpha, max atom move = 1 0.000985594 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 63.35 Neigh | 0.60496 | 0.60496 | 0.60496 | 0.0 | 24.33 Comm | 0.06427 | 0.06427 | 0.06427 | 0.0 | 2.59 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.02 Other | | 0.2412 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 949885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949885 -3032.1072 -3032.1072 -2626.2969 -8768.1061 7912.2515 -7023.0362 -3032.1072 0 949900 -3032.1193 -3032.1193 2080.2878 2606.1479 1594.0869 2040.6287 -3032.1193 0 950000 -3032.1213 -3032.1213 -111.44608 -19.127764 -53.002778 -262.20771 -3032.1213 0 950100 -3032.1213 -3032.1213 -14.799531 -61.623412 37.202004 -19.977185 -3032.1213 0 950200 -3032.1213 -3032.1213 2.3488296 3.1529738 0.88387531 3.0096395 -3032.1213 0 950300 -3032.1213 -3032.1213 -0.036933164 0.074505064 0.00026951637 -0.18557407 -3032.1213 0 950400 -3032.1213 -3032.1213 -0.0086044081 -0.018568549 -0.0050566063 -0.0021880694 -3032.1213 0 950500 -3032.1213 -3032.1213 0.004991472 0.008462385 0.00082026069 0.0056917703 -3032.1213 0 950600 -3032.1213 -3032.1213 1.2430875e-06 0.00020968081 0.00025738177 -0.00046333332 -3032.1213 0 950676 -3032.1213 -3032.1213 -2.8813591e-07 4.4806085e-07 2.9465823e-07 -1.6071268e-06 -3032.1213 0 Loop time of 2.9362 on 1 procs for 791 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 = -3032.10721536 -3032.1213408 -3032.1213408 Force two-norm initial, final = 13.1996 1.63135e-09 Force max component initial, final = 8.30864 1.52296e-09 Final line search alpha, max atom move = 1 1.52296e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0881 | 2.0881 | 2.0881 | 0.0 | 71.12 Neigh | 0.43104 | 0.43104 | 0.43104 | 0.0 | 14.68 Comm | 0.084673 | 0.084673 | 0.084673 | 0.0 | 2.88 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.03 Other | | 0.3314 | | | 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 = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950676 -3031.8785 -3031.8785 1248.2407 -8720.6466 9082.5098 3382.8589 -3031.8785 0 950700 -3031.8832 -3031.8832 -375.2617 -637.32756 -318.92896 -169.52858 -3031.8832 0 950800 -3031.8835 -3031.8835 -55.328933 -56.339684 -106.09063 -3.5564868 -3031.8835 0 950900 -3031.8835 -3031.8835 1.7189684 2.3796796 1.2372603 1.5399652 -3031.8835 0 951000 -3031.8835 -3031.8835 -1.9120386 -4.3092297 -0.71225307 -0.71463305 -3031.8835 0 951100 -3031.8835 -3031.8835 -0.13121826 -0.39370021 -0.16534621 0.16539163 -3031.8835 0 951200 -3031.8835 -3031.8835 0.00021004389 0.0037550277 0.0037873783 -0.0069122743 -3031.8835 0 951300 -3031.8835 -3031.8835 0.0022075703 0.008012653 -0.0012051052 -0.0001848368 -3031.8835 0 951400 -3031.8835 -3031.8835 0.00084675071 0.00088274679 0.0001752885 0.0014822168 -3031.8835 0 951500 -3031.8835 -3031.8835 -1.8098927e-06 -2.6643606e-06 -1.4930346e-07 -2.6160141e-06 -3031.8835 0 951600 -3031.8835 -3031.8835 -4.8875877e-08 -6.0682663e-08 -1.3132998e-08 -7.281197e-08 -3031.8835 0 951611 -3031.8835 -3031.8835 -2.6121506e-08 -1.895934e-08 -3.141054e-08 -2.799464e-08 -3031.8835 0 Loop time of 3.1271 on 1 procs for 935 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 = -3031.8785349 -3031.88345619 -3031.88345619 Force two-norm initial, final = 12.3977 5.45583e-11 Force max component initial, final = 8.60567 2.97552e-11 Final line search alpha, max atom move = 1 2.97552e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5108 | 2.5108 | 2.5108 | 0.0 | 80.29 Neigh | 0.27603 | 0.27603 | 0.27603 | 0.0 | 8.83 Comm | 0.068432 | 0.068432 | 0.068432 | 0.0 | 2.19 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.03 Other | | 0.2706 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951611 -3031.0937 -3031.0937 4124.3714 -7887.0808 9339.9623 10920.233 -3031.0937 0 951700 -3031.1225 -3031.1225 -318.34892 -304.941 -111.47138 -538.63437 -3031.1225 0 951800 -3031.1228 -3031.1228 -24.972436 -55.971003 -12.607105 -6.339202 -3031.1228 0 951900 -3031.1228 -3031.1228 -1.8446697 -5.2321152 -3.2404307 2.9385367 -3031.1228 0 952000 -3031.1228 -3031.1228 -0.56161239 -3.2388635 -3.5100571 5.0640834 -3031.1228 0 952100 -3031.1228 -3031.1228 0.68620927 0.22056941 0.25787977 1.5801786 -3031.1228 0 952200 -3031.1228 -3031.1228 -0.60823633 -0.26189135 -1.1613849 -0.40143273 -3031.1228 0 952300 -3031.1228 -3031.1228 0.05039453 0.19347646 -0.014513985 -0.027778884 -3031.1228 0 952400 -3031.1228 -3031.1228 0.0038778368 0.017408027 0.0036492677 -0.0094237844 -3031.1228 0 952500 -3031.1228 -3031.1228 0.00025691639 -0.00054658696 0.00079749466 0.00051984145 -3031.1228 0 952561 -3031.1228 -3031.1228 -8.5158964e-05 -0.00010162026 -3.8739734e-05 -0.0001151169 -3031.1228 0 Loop time of 3.36696 on 1 procs for 950 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 = -3031.09373168 -3031.12278279 -3031.12278279 Force two-norm initial, final = 15.8945 2.13135e-07 Force max component initial, final = 10.3474 1.09073e-07 Final line search alpha, max atom move = 1 1.09073e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5839 | 2.5839 | 2.5839 | 0.0 | 76.74 Neigh | 0.35879 | 0.35879 | 0.35879 | 0.0 | 10.66 Comm | 0.11859 | 0.11859 | 0.11859 | 0.0 | 3.52 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.03 Other | | 0.3044 | | | 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: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 182 Dangerous builds = 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 : 952561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952561 -3030.0626 -3030.0626 5867.6826 -6404.3941 8902.3559 15105.086 -3030.0626 0 952600 -3030.1097 -3030.1097 -522.4647 -1384.8966 151.28469 -333.78223 -3030.1097 0 952700 -3030.113 -3030.113 135.41631 107.31469 201.06823 97.865997 -3030.113 0 952800 -3030.1131 -3030.1131 -35.779288 10.159865 -48.775798 -68.721929 -3030.1131 0 952900 -3030.1131 -3030.1131 2.0931772 1.7501258 5.0854298 -0.55602393 -3030.1131 0 953000 -3030.1131 -3030.1131 -1.9271425 -4.3741568 -0.81426232 -0.59300847 -3030.1131 0 953100 -3030.1131 -3030.1131 -0.60410314 -0.30212752 -1.4434502 -0.066731666 -3030.1131 0 953200 -3030.1131 -3030.1131 -0.19283927 -0.19171181 -0.343282 -0.043524014 -3030.1131 0 953300 -3030.1131 -3030.1131 0.40025252 0.68084333 0.34016854 0.1797457 -3030.1131 0 953400 -3030.1131 -3030.1131 -0.018671806 -0.030023612 -0.013503324 -0.01248848 -3030.1131 0 953500 -3030.1131 -3030.1131 -0.0055878194 -0.0084167815 -0.0079155929 -0.00043108372 -3030.1131 0 953600 -3030.1131 -3030.1131 -0.00042026786 -0.00074705544 -0.0011390109 0.0006252628 -3030.1131 0 953700 -3030.1131 -3030.1131 -2.9452259e-07 -4.9536424e-07 -2.6247125e-07 -1.2573229e-07 -3030.1131 0 953800 -3030.1131 -3030.1131 -3.9239624e-08 -2.9259751e-08 -3.6709321e-08 -5.1749799e-08 -3030.1131 0 953821 -3030.1131 -3030.1131 1.5050681e-08 7.589567e-09 4.701662e-08 -9.4541442e-09 -3030.1131 0 Loop time of 3.92742 on 1 procs for 1260 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 = -3030.06256205 -3030.11309595 -3030.11309595 Force two-norm initial, final = 18.2669 5.2993e-11 Force max component initial, final = 14.315 4.45607e-11 Final line search alpha, max atom move = 1 4.45607e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.019 | 3.019 | 3.019 | 0.0 | 76.87 Neigh | 0.40314 | 0.40314 | 0.40314 | 0.0 | 10.26 Comm | 0.20117 | 0.20117 | 0.20117 | 0.0 | 5.12 Output | 0.015977 | 0.015977 | 0.015977 | 0.0 | 0.41 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.04 Other | | 0.2868 | | | 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: 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 = 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 : 953821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953821 -3029.0168 -3029.0168 6141.7846 -5315.4427 7697.9071 16042.89 -3029.0168 0 953900 -3029.0705 -3029.0705 92.462236 156.3475 2.0484609 118.99075 -3029.0705 0 954000 -3029.0712 -3029.0712 -0.29165382 -1.8198507 6.1953548 -5.2504656 -3029.0712 0 954100 -3029.0712 -3029.0712 2.3221529 1.7639674 2.0946584 3.1078328 -3029.0712 0 954200 -3029.0712 -3029.0712 -4.9927061 -6.1000785 -16.922343 8.0443029 -3029.0712 0 954300 -3029.0712 -3029.0712 0.047846915 0.38982034 0.21302458 -0.45930418 -3029.0712 0 954400 -3029.0712 -3029.0712 -0.00042558126 0.0077617663 -0.028023366 0.018984856 -3029.0712 0 954500 -3029.0712 -3029.0712 0.0001061326 0.00019825 -6.3000198e-05 0.000183148 -3029.0712 0 954600 -3029.0712 -3029.0712 1.1944557e-07 1.8412887e-06 3.5207555e-06 -5.0037075e-06 -3029.0712 0 954667 -3029.0712 -3029.0712 2.6865634e-08 8.8523172e-09 4.6638084e-08 2.5106501e-08 -3029.0712 0 Loop time of 3.11218 on 1 procs for 846 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 = -3029.01680116 -3029.07119384 -3029.07119384 Force two-norm initial, final = 18.2277 7.58854e-11 Force max component initial, final = 15.2071 4.42149e-11 Final line search alpha, max atom move = 1 4.42149e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3472 | 2.3472 | 2.3472 | 0.0 | 75.42 Neigh | 0.40519 | 0.40519 | 0.40519 | 0.0 | 13.02 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 3.22 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.03 Other | | 0.2583 | | | 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: 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 = 184 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954667 -3028.0958 -3028.0958 5217.6425 -4225.3996 6017.5258 13860.801 -3028.0958 0 954700 -3028.1351 -3028.1351 -1284.1421 -1683.4843 143.94019 -2312.8822 -3028.1351 0 954800 -3028.1382 -3028.1382 209.28236 101.33979 253.58922 272.91806 -3028.1382 0 954900 -3028.1383 -3028.1383 -14.614407 -16.456423 -29.120756 1.7339594 -3028.1383 0 955000 -3028.1383 -3028.1383 -12.016149 -28.140667 2.4428436 -10.350624 -3028.1383 0 955100 -3028.1383 -3028.1383 1.4012235 3.5041579 1.1099904 -0.41047795 -3028.1383 0 955200 -3028.1383 -3028.1383 0.90628705 3.3126703 0.26993677 -0.86374595 -3028.1383 0 955300 -3028.1383 -3028.1383 0.11922008 0.36064723 -0.17041333 0.16742635 -3028.1383 0 955400 -3028.1383 -3028.1383 0.003024659 -0.012129837 0.019965163 0.0012386511 -3028.1383 0 955500 -3028.1383 -3028.1383 0.0001635363 0.00083068787 -0.0009371273 0.00059704834 -3028.1383 0 955600 -3028.1383 -3028.1383 3.0186525e-06 2.5904896e-06 1.1940747e-06 5.2713931e-06 -3028.1383 0 955700 -3028.1383 -3028.1383 7.2451518e-08 -5.3914912e-07 3.4141055e-07 4.1509312e-07 -3028.1383 0 955790 -3028.1383 -3028.1383 -2.8150722e-08 -9.0679553e-08 5.9590792e-08 -5.3363405e-08 -3028.1383 0 Loop time of 4.08453 on 1 procs for 1123 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.0958068 -3028.13829506 -3028.13829506 Force two-norm initial, final = 15.4616 1.31146e-10 Force max component initial, final = 13.1419 8.60028e-11 Final line search alpha, max atom move = 1 8.60028e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0152 | 3.0152 | 3.0152 | 0.0 | 73.82 Neigh | 0.50575 | 0.50575 | 0.50575 | 0.0 | 12.38 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 3.75 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0136 | 0.0136 | 0.0136 | 0.0 | 0.33 Other | | 0.3963 | | | 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: 59925 ave 59925 max 59925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59925 Ave neighs/atom = 516.595 Neighbor list builds = 220 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 : 955790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955790 -3027.3692 -3027.3692 4145.1198 -3035.9669 4450.9992 11020.327 -3027.3692 0 955800 -3027.3907 -3027.3907 -1047.9381 -2881.0381 -292.48501 29.708949 -3027.3907 0 955900 -3027.396 -3027.396 93.005119 326.12994 -40.829591 -6.2849957 -3027.396 0 956000 -3027.3961 -3027.3961 -6.4930429 -2.9650595 -15.515767 -0.99830239 -3027.3961 0 956100 -3027.3961 -3027.3961 -6.8936323 -0.35586598 3.8080399 -24.133071 -3027.3961 0 956200 -3027.3961 -3027.3961 0.33750278 0.065973109 0.88849797 0.058037262 -3027.3961 0 956300 -3027.3961 -3027.3961 0.0079780033 -0.078081759 0.061752456 0.040263313 -3027.3961 0 956400 -3027.3961 -3027.3961 0.00029420575 -0.0028573682 -0.00035914813 0.0040991336 -3027.3961 0 956500 -3027.3961 -3027.3961 2.1281913e-05 4.6113017e-05 4.7120146e-05 -2.9387425e-05 -3027.3961 0 956600 -3027.3961 -3027.3961 4.4873611e-07 4.5838973e-07 5.3079483e-07 3.5702378e-07 -3027.3961 0 956657 -3027.3961 -3027.3961 3.023009e-08 2.871809e-08 -1.6168506e-08 7.8140685e-08 -3027.3961 0 Loop time of 3.69446 on 1 procs for 867 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.36924309 -3027.39613775 -3027.39613775 Force two-norm initial, final = 12.1002 9.48896e-11 Force max component initial, final = 10.4509 7.41012e-11 Final line search alpha, max atom move = 1 7.41012e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7679 | 2.7679 | 2.7679 | 0.0 | 74.92 Neigh | 0.5797 | 0.5797 | 0.5797 | 0.0 | 15.69 Comm | 0.075429 | 0.075429 | 0.075429 | 0.0 | 2.04 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.03 Other | | 0.2701 | | | 7.31 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: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 Neighbor list builds = 248 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956657 -3026.8809 -3026.8809 2931.7565 -1833.7523 3005.687 7623.3347 -3026.8809 0 956700 -3026.8928 -3026.8928 -102.37757 -370.72764 -150.84002 214.43495 -3026.8928 0 956800 -3026.8935 -3026.8935 -3.5392626 -6.8218074 -17.797847 14.001867 -3026.8935 0 956900 -3026.8935 -3026.8935 3.6200416 2.8207399 4.4812924 3.5580924 -3026.8935 0 957000 -3026.8935 -3026.8935 0.88471824 -0.3186183 2.0980072 0.87476581 -3026.8935 0 957100 -3026.8935 -3026.8935 0.1531121 0.39799964 0.45415309 -0.39281645 -3026.8935 0 957200 -3026.8935 -3026.8935 -0.99958366 -0.57635209 -1.6013532 -0.82104567 -3026.8935 0 957254 -3026.8935 -3026.8935 -0.37268929 0.53510472 -0.95533191 -0.69784067 -3026.8935 0 Loop time of 2.81243 on 1 procs for 597 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.88093746 -3026.89354804 -3026.89354804 Force two-norm initial, final = 8.2769 0.0012939 Force max component initial, final = 7.23068 0.000906217 Final line search alpha, max atom move = 1 0.000906217 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 73.54 Neigh | 0.36787 | 0.36787 | 0.36787 | 0.0 | 13.08 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 3.58 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.03 Other | | 0.2747 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 957254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957254 -3026.6502 -3026.6502 1290.734 -998.69996 1324.1005 3546.8015 -3026.6502 0 957300 -3026.653 -3026.653 -125.95097 -46.351845 -438.51064 107.00956 -3026.653 0 957400 -3026.6531 -3026.6531 102.90329 193.76946 -43.515132 158.45553 -3026.6531 0 957500 -3026.6531 -3026.6531 -0.78446822 -13.042375 -17.726302 28.415272 -3026.6531 0 957600 -3026.6531 -3026.6531 1.3684902 2.5675113 0.58574709 0.95221223 -3026.6531 0 957700 -3026.6531 -3026.6531 -0.27154976 -0.1862378 -0.4193904 -0.20902109 -3026.6531 0 957800 -3026.6531 -3026.6531 -0.01399855 -0.020879828 -0.014521625 -0.0065941968 -3026.6531 0 957900 -3026.6531 -3026.6531 -0.001927101 -0.0023980998 -0.0015396256 -0.0018435777 -3026.6531 0 957963 -3026.6531 -3026.6531 1.0876703e-06 -1.010786e-05 -7.237511e-06 2.0608382e-05 -3026.6531 0 Loop time of 2.78082 on 1 procs for 709 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.65021225 -3026.65308784 -3026.65308784 Force two-norm initial, final = 3.86684 4.16515e-08 Force max component initial, final = 3.36452 1.95491e-08 Final line search alpha, max atom move = 1 1.95491e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1848 | 2.1848 | 2.1848 | 0.0 | 78.57 Neigh | 0.27557 | 0.27557 | 0.27557 | 0.0 | 9.91 Comm | 0.077352 | 0.077352 | 0.077352 | 0.0 | 2.78 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.03 Other | | 0.242 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 957963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957963 -3026.6821 -3026.6821 -189.20273 -6.468067 -158.48373 -402.65638 -3026.6821 0 958000 -3026.6822 -3026.6822 -14.350563 -14.284432 6.3388248 -35.106083 -3026.6822 0 958100 -3026.6822 -3026.6822 -2.3031585 -3.9472198 0.34807562 -3.3103314 -3026.6822 0 958200 -3026.6822 -3026.6822 0.8981457 0.77855399 2.0511389 -0.1352558 -3026.6822 0 958300 -3026.6822 -3026.6822 -0.21782396 -0.078030903 -0.24638995 -0.32905103 -3026.6822 0 958400 -3026.6822 -3026.6822 -0.0023709722 0.12141997 0.050480853 -0.17901374 -3026.6822 0 958500 -3026.6822 -3026.6822 0.0020226028 0.0025394943 0.00097784951 0.0025504645 -3026.6822 0 958600 -3026.6822 -3026.6822 -4.3113667e-06 -8.3711366e-06 -1.3975756e-06 -3.165388e-06 -3026.6822 0 958695 -3026.6822 -3026.6822 9.7000742e-07 9.2101996e-07 9.393259e-07 1.0496764e-06 -3026.6822 0 Loop time of 2.2948 on 1 procs for 732 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 = -3026.68214158 -3026.68217276 -3026.68217276 Force two-norm initial, final = 0.423858 1.63418e-09 Force max component initial, final = 0.381984 9.95785e-10 Final line search alpha, max atom move = 1 9.95785e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8417 | 1.8417 | 1.8417 | 0.0 | 80.25 Neigh | 0.11293 | 0.11293 | 0.11293 | 0.0 | 4.92 Comm | 0.1042 | 0.1042 | 0.1042 | 0.0 | 4.54 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.04 Other | | 0.235 | | | 10.24 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: 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 = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958695 -3026.9756 -3026.9756 -1655.5328 969.10579 -1611.5536 -4324.1506 -3026.9756 0 958700 -3026.9783 -3026.9783 940.3412 3155.7431 860.8031 -1195.5226 -3026.9783 0 958800 -3026.9797 -3026.9797 11.692604 14.918685 15.383079 4.7760495 -3026.9797 0 958900 -3026.9798 -3026.9798 -4.272411 -8.3209418 0.35437162 -4.8506629 -3026.9798 0 959000 -3026.9798 -3026.9798 -13.912582 -5.8238134 -23.479087 -12.434846 -3026.9798 0 959100 -3026.9798 -3026.9798 -1.9981537 -2.2460577 -2.459234 -1.2891695 -3026.9798 0 959158 -3026.9798 -3026.9798 0.25845443 -0.33905567 0.95282753 0.16159142 -3026.9798 0 Loop time of 2.4332 on 1 procs for 463 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.9756059 -3026.97975514 -3026.97975514 Force two-norm initial, final = 4.64602 0.00113634 Force max component initial, final = 4.10212 0.000903846 Final line search alpha, max atom move = 1 0.000903846 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6364 | 1.6364 | 1.6364 | 0.0 | 67.25 Neigh | 0.47632 | 0.47632 | 0.47632 | 0.0 | 19.58 Comm | 0.15031 | 0.15031 | 0.15031 | 0.0 | 6.18 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.02 Other | | 0.1694 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959158 -3027.5221 -3027.5221 -2947.7384 2079.6863 -3026.5375 -7896.364 -3027.5221 0 959200 -3027.5355 -3027.5355 -110.12802 -142.59871 327.47217 -515.25753 -3027.5355 0 959300 -3027.5364 -3027.5364 -28.493511 -35.512301 -27.496055 -22.472178 -3027.5364 0 959400 -3027.5364 -3027.5364 -42.837833 55.507391 -106.98917 -77.031719 -3027.5364 0 959500 -3027.5364 -3027.5364 -0.22223875 -5.6503367 6.269484 -1.2858636 -3027.5364 0 959600 -3027.5364 -3027.5364 -5.9286892 1.7873244 -5.9103233 -13.663069 -3027.5364 0 959677 -3027.5364 -3027.5364 0.65298385 0.62516792 0.3239076 1.009876 -3027.5364 0 Loop time of 2.36644 on 1 procs for 519 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.52205843 -3027.53641312 -3027.53641312 Force two-norm initial, final = 8.58199 0.00161377 Force max component initial, final = 7.49037 0.000957973 Final line search alpha, max atom move = 1 0.000957973 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 64.05 Neigh | 0.49685 | 0.49685 | 0.49685 | 0.0 | 21.00 Comm | 0.083683 | 0.083683 | 0.083683 | 0.0 | 3.54 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.03 Other | | 0.2694 | | | 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: 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 = 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 : 959677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959677 -3028.2986 -3028.2986 -4038.1394 3132.8851 -4380.3894 -10866.914 -3028.2986 0 959700 -3028.3235 -3028.3235 -202.15742 489.51464 -437.58364 -658.40328 -3028.3235 0 959800 -3028.3268 -3028.3268 -123.62849 -22.043948 -272.16679 -76.674725 -3028.3268 0 959900 -3028.3269 -3028.3269 -25.627604 -26.062888 -18.027841 -32.792085 -3028.3269 0 960000 -3028.3269 -3028.3269 14.072741 36.744774 -8.0175417 13.490992 -3028.3269 0 960100 -3028.3269 -3028.3269 -0.28718769 -0.91722929 0.56219396 -0.50652774 -3028.3269 0 960200 -3028.3269 -3028.3269 -0.022296813 -0.024191565 -0.014380873 -0.028318002 -3028.3269 0 960300 -3028.3269 -3028.3269 0.0062088312 0.0049592952 0.025434268 -0.01176707 -3028.3269 0 960400 -3028.3269 -3028.3269 0.0025895976 0.002593079 0.0026630527 0.0025126611 -3028.3269 0 960500 -3028.3269 -3028.3269 -7.9245256e-07 1.7195609e-08 -1.7238339e-06 -6.7071936e-07 -3028.3269 0 960535 -3028.3269 -3028.3269 -1.014893e-07 -8.8646912e-08 -4.450653e-07 2.2924432e-07 -3028.3269 0 Loop time of 3.20181 on 1 procs for 858 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.2985789 -3028.32691402 -3028.32691402 Force two-norm initial, final = 11.9567 5.27611e-10 Force max component initial, final = 10.3069 4.22071e-10 Final line search alpha, max atom move = 1 4.22071e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3367 | 2.3367 | 2.3367 | 0.0 | 72.98 Neigh | 0.42455 | 0.42455 | 0.42455 | 0.0 | 13.26 Comm | 0.10162 | 0.10162 | 0.10162 | 0.0 | 3.17 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.03 Other | | 0.3377 | | | 10.55 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: 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 = 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 : 960535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960535 -3029.2545 -3029.2545 -4954.3382 4058.7519 -5728.3714 -13193.395 -3029.2545 0 960600 -3029.2961 -3029.2961 -158.43222 -174.21555 -240.08376 -60.997338 -3029.2961 0 960700 -3029.297 -3029.297 34.807783 72.913486 -7.4702332 38.980097 -3029.297 0 960800 -3029.297 -3029.297 -7.8363212 -72.131266 26.954581 21.667722 -3029.297 0 960900 -3029.297 -3029.297 -3.0173572 -0.15741086 -4.8872997 -4.007361 -3029.297 0 961000 -3029.297 -3029.297 -0.019708062 -0.036210718 -0.0086071691 -0.014306298 -3029.297 0 961100 -3029.297 -3029.297 -0.0007114343 -0.0014216154 -0.0021349462 0.0014222587 -3029.297 0 961200 -3029.297 -3029.297 -5.4990298e-06 1.4589801e-05 -9.6284664e-06 -2.1458424e-05 -3029.297 0 961300 -3029.297 -3029.297 6.2307016e-08 -2.3003538e-08 2.2799784e-07 -1.8073256e-08 -3029.297 0 961344 -3029.297 -3029.297 3.8081093e-09 8.5886475e-07 4.1680966e-07 -1.2642501e-06 -3029.297 0 Loop time of 3.20207 on 1 procs for 809 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.25446411 -3029.29701928 -3029.29701928 Force two-norm initial, final = 14.7193 1.51901e-09 Force max component initial, final = 12.5113 1.19894e-09 Final line search alpha, max atom move = 1 1.19894e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4872 | 2.4872 | 2.4872 | 0.0 | 77.67 Neigh | 0.31273 | 0.31273 | 0.31273 | 0.0 | 9.77 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 4.06 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.03 Other | | 0.2709 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 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 : 961344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961344 -3030.3034 -3030.3034 -5541.72 5075.9415 -6998.7323 -14702.369 -3030.3034 0 961400 -3030.3529 -3030.3529 534.93722 1162.9705 -162.68338 604.52449 -3030.3529 0 961500 -3030.3546 -3030.3546 70.190743 153.13123 -3.4918715 60.932873 -3030.3546 0 961600 -3030.3547 -3030.3547 -4.4006735 -4.2789575 -2.8616889 -6.0613742 -3030.3547 0 961700 -3030.3547 -3030.3547 0.29507819 11.240154 -11.637118 1.2821982 -3030.3547 0 961800 -3030.3547 -3030.3547 -4.1782974 -4.4467847 -6.7717518 -1.3163557 -3030.3547 0 961900 -3030.3547 -3030.3547 2.2014038 2.8332202 1.5824492 2.1885419 -3030.3547 0 962000 -3030.3547 -3030.3547 0.010878809 0.072962699 -0.0088043958 -0.031521876 -3030.3547 0 962100 -3030.3547 -3030.3547 0.0028726541 0.0027689157 0.0029391395 0.002909907 -3030.3547 0 962200 -3030.3547 -3030.3547 9.5919443e-06 -1.9971835e-06 2.2834322e-05 7.9386949e-06 -3030.3547 0 962300 -3030.3547 -3030.3547 5.1507495e-08 1.3529616e-07 2.7428992e-08 -8.2026698e-09 -3030.3547 0 962332 -3030.3547 -3030.3547 4.9385862e-08 7.7738503e-08 2.4250185e-08 4.6168897e-08 -3030.3547 0 Loop time of 4.30403 on 1 procs for 988 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.30340645 -3030.35469171 -3030.35469171 Force two-norm initial, final = 16.7373 1.08046e-10 Force max component initial, final = 13.9392 7.36747e-11 Final line search alpha, max atom move = 1 7.36747e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0627 | 3.0627 | 3.0627 | 0.0 | 71.16 Neigh | 0.70362 | 0.70362 | 0.70362 | 0.0 | 16.35 Comm | 0.12962 | 0.12962 | 0.12962 | 0.0 | 3.01 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.03 Other | | 0.4067 | | | 9.45 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: 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 = 262 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 : 962332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962332 -3031.2997 -3031.2997 -4986.5667 6335.6575 -8071.4033 -13223.954 -3031.2997 0 962400 -3031.3436 -3031.3436 -69.217122 -61.371225 -793.73683 647.45669 -3031.3436 0 962500 -3031.3443 -3031.3443 -52.668781 -66.001883 -47.453948 -44.55051 -3031.3443 0 962600 -3031.3443 -3031.3443 -0.75561313 0.25810926 0.30533774 -2.8302864 -3031.3443 0 962700 -3031.3443 -3031.3443 2.3132013 3.3448698 -0.39076852 3.9855028 -3031.3443 0 962800 -3031.3443 -3031.3443 0.2034766 -0.32812603 0.97368287 -0.035127052 -3031.3443 0 962900 -3031.3443 -3031.3443 0.0012524075 -0.001872723 -0.0049759525 0.010605898 -3031.3443 0 963000 -3031.3443 -3031.3443 0.0033058468 0.0065255105 0.0019138127 0.0014782172 -3031.3443 0 963100 -3031.3443 -3031.3443 -4.4266314e-06 -4.2394443e-06 -4.2420443e-06 -4.7984055e-06 -3031.3443 0 963126 -3031.3443 -3031.3443 4.9832383e-08 1.7001929e-07 -7.0609767e-09 -1.3461166e-08 -3031.3443 0 Loop time of 3.68481 on 1 procs for 794 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.29973639 -3031.34434836 -3031.34434836 Force two-norm initial, final = 16.3715 1.71127e-10 Force max component initial, final = 12.5346 1.61089e-10 Final line search alpha, max atom move = 1 1.61089e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4625 | 2.4625 | 2.4625 | 0.0 | 66.83 Neigh | 0.65346 | 0.65346 | 0.65346 | 0.0 | 17.73 Comm | 0.1414 | 0.1414 | 0.1414 | 0.0 | 3.84 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.03 Other | | 0.4262 | | | 11.57 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: 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 = 207 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963126 -3032.0127 -3032.0127 -3499.2771 7561.4782 -8762.8578 -9296.4517 -3032.0127 0 963200 -3032.0357 -3032.0357 29.750214 -31.033239 64.174648 56.109234 -3032.0357 0 963300 -3032.0359 -3032.0359 2.7561327 1.0689805 -26.641216 33.840634 -3032.0359 0 963400 -3032.0359 -3032.0359 -2.6321028 -2.5255182 -4.7372744 -0.63351583 -3032.0359 0 963500 -3032.0359 -3032.0359 4.0115082 0.76783419 7.4939828 3.7727077 -3032.0359 0 963600 -3032.0359 -3032.0359 0.13831446 0.060718951 0.22408618 0.13013825 -3032.0359 0 963700 -3032.0359 -3032.0359 -0.013312863 -0.033460573 -0.040385229 0.033907213 -3032.0359 0 963800 -3032.0359 -3032.0359 -0.0023453904 -0.0088433282 0.023064092 -0.021256935 -3032.0359 0 963900 -3032.0359 -3032.0359 -0.00037078377 -0.0003422124 -0.00032922489 -0.00044091403 -3032.0359 0 963966 -3032.0359 -3032.0359 2.2212648e-08 4.1145054e-09 -1.9585985e-07 2.5838329e-07 -3032.0359 0 Loop time of 3.30093 on 1 procs for 840 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.01270057 -3032.0359293 -3032.0359293 Force two-norm initial, final = 14.3563 3.14774e-10 Force max component initial, final = 8.81003 2.44875e-10 Final line search alpha, max atom move = 1 2.44875e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4305 | 2.4305 | 2.4305 | 0.0 | 73.63 Neigh | 0.38895 | 0.38895 | 0.38895 | 0.0 | 11.78 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 4.47 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.03 Other | | 0.3327 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 194 Dangerous builds = 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 : 963966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963966 -3032.1542 -3032.1542 -601.48041 8688.6578 -8826.6721 -1666.4269 -3032.1542 0 964000 -3032.1571 -3032.1571 -34.925626 87.359136 -360.41653 168.28052 -3032.1571 0 964100 -3032.1571 -3032.1571 10.029597 34.502601 10.412232 -14.826042 -3032.1571 0 964200 -3032.1571 -3032.1571 -3.4683162 1.4502296 -3.8243896 -8.0307884 -3032.1571 0 964300 -3032.1571 -3032.1571 -0.31631902 -0.030388741 -0.65543354 -0.26313477 -3032.1571 0 964400 -3032.1571 -3032.1571 -6.2634431e-05 -0.0024156005 0.0012089315 0.0010187657 -3032.1571 0 964500 -3032.1571 -3032.1571 -8.8008067e-06 6.4174473e-07 -3.4417047e-05 7.3728823e-06 -3032.1571 0 964523 -3032.1571 -3032.1571 -9.241885e-06 -8.8671571e-06 -7.6222412e-06 -1.1236257e-05 -3032.1571 0 Loop time of 2.60125 on 1 procs for 557 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.15421015 -3032.15710827 -3032.15710827 Force two-norm initial, final = 11.8528 2.63193e-08 Force max component initial, final = 8.36365 1.06469e-08 Final line search alpha, max atom move = 1 1.06469e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0248 | 2.0248 | 2.0248 | 0.0 | 77.84 Neigh | 0.26336 | 0.26336 | 0.26336 | 0.0 | 10.12 Comm | 0.072789 | 0.072789 | 0.072789 | 0.0 | 2.80 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.03 Other | | 0.2394 | | | 9.20 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 = 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 : 964523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964523 -3031.4688 -3031.4688 3553.8237 9246.5428 -8112.5274 9527.4556 -3031.4688 0 964600 -3031.4911 -3031.4911 204.57048 218.40621 24.187858 371.11739 -3031.4911 0 964700 -3031.4916 -3031.4916 -3.6930893 -12.08637 14.840621 -13.833518 -3031.4916 0 964800 -3031.4916 -3031.4916 6.2303347 2.3437742 20.273679 -3.9264488 -3031.4916 0 964900 -3031.4916 -3031.4916 2.4871609 1.5467218 4.254125 1.6606357 -3031.4916 0 965000 -3031.4916 -3031.4916 -1.2852579 -1.2700388 -1.0352243 -1.5505105 -3031.4916 0 965100 -3031.4916 -3031.4916 -0.25505043 -0.17778217 -0.44577055 -0.14159857 -3031.4916 0 965200 -3031.4916 -3031.4916 -0.1038295 -0.20046731 -0.067635971 -0.043385227 -3031.4916 0 965300 -3031.4916 -3031.4916 0.0063688463 0.0071487101 0.0095071757 0.0024506533 -3031.4916 0 965400 -3031.4916 -3031.4916 9.3555432e-05 0.0001401734 9.9168335e-05 4.1324557e-05 -3031.4916 0 965500 -3031.4916 -3031.4916 1.2127306e-05 1.7123127e-06 1.9885323e-05 1.4784283e-05 -3031.4916 0 965563 -3031.4916 -3031.4916 1.1541467e-07 1.8399561e-07 4.7359196e-07 -3.1134357e-07 -3031.4916 0 Loop time of 3.92378 on 1 procs for 1040 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.46875333 -3031.49157542 -3031.49157542 Force two-norm initial, final = 15.0341 6.30196e-10 Force max component initial, final = 9.02746 4.48916e-10 Final line search alpha, max atom move = 1 4.48916e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7799 | 2.7799 | 2.7799 | 0.0 | 70.85 Neigh | 0.71449 | 0.71449 | 0.71449 | 0.0 | 18.21 Comm | 0.13122 | 0.13122 | 0.13122 | 0.0 | 3.34 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.03 Other | | 0.2968 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 965563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965563 -3029.8938 -3029.8938 8252.8355 8949.9937 -6655.1287 22463.642 -3029.8938 0 965600 -3029.9967 -3029.9967 -1026.7822 876.58861 -921.74806 -3035.1873 -3029.9967 0 965700 -3030.0039 -3030.0039 -745.79838 -1139.9703 -536.73228 -560.69261 -3030.0039 0 965800 -3030.0043 -3030.0043 0.8067244 -22.84999 8.254113 17.01605 -3030.0043 0 965900 -3030.0043 -3030.0043 -25.270078 -58.617007 -25.750261 8.5570347 -3030.0043 0 966000 -3030.0043 -3030.0043 -0.72404595 5.5557831 -5.2356853 -2.4922356 -3030.0043 0 966100 -3030.0043 -3030.0043 0.65945481 0.84739539 -0.93163756 2.0626066 -3030.0043 0 966200 -3030.0043 -3030.0043 0.31757295 0.19947772 0.29456125 0.45867989 -3030.0043 0 966300 -3030.0043 -3030.0043 0.094679806 -0.30425832 0.17924925 0.40904849 -3030.0043 0 966400 -3030.0043 -3030.0043 0.042765031 0.034341491 0.01499062 0.07896298 -3030.0043 0 966500 -3030.0043 -3030.0043 0.038436353 -0.0048946091 0.12646745 -0.0062637793 -3030.0043 0 966600 -3030.0043 -3030.0043 -0.015465891 -0.0090358012 -0.018253621 -0.019108251 -3030.0043 0 966603 -3030.0043 -3030.0043 -0.0039855138 -0.0079989332 0.024991368 -0.028948976 -3030.0043 0 Loop time of 3.83951 on 1 procs for 1040 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 = -3029.89382235 -3030.00431836 -3030.00431836 Force two-norm initial, final = 24.7532 3.90048e-05 Force max component initial, final = 21.2876 2.74307e-05 Final line search alpha, max atom move = 1 2.74307e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.804 | 2.804 | 2.804 | 0.0 | 73.03 Neigh | 0.60191 | 0.60191 | 0.60191 | 0.0 | 15.68 Comm | 0.15723 | 0.15723 | 0.15723 | 0.0 | 4.09 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.03 Other | | 0.275 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 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 : 966603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966603 -3027.6371 -3027.6371 12352.49 7626.7731 -4857.8556 34288.552 -3027.6371 0 966700 -3027.8701 -3027.8701 107.32812 333.71765 -96.419157 84.68585 -3027.8701 0 966800 -3027.8738 -3027.8738 46.21975 73.730514 -9.1416757 74.070411 -3027.8738 0 966900 -3027.8739 -3027.8739 -8.0635269 -2.1880645 -8.6900877 -13.312429 -3027.8739 0 967000 -3027.8739 -3027.8739 1.4827996 -0.22575638 2.1287378 2.5454173 -3027.8739 0 967100 -3027.8739 -3027.8739 2.445873 4.0101782 0.62838613 2.6990547 -3027.8739 0 967200 -3027.8739 -3027.8739 0.36978743 0.3235174 0.15593416 0.62991073 -3027.8739 0 967300 -3027.8739 -3027.8739 0.22954016 0.24304627 0.1017361 0.34383812 -3027.8739 0 967400 -3027.8739 -3027.8739 0.029245673 -0.0099181961 0.052536446 0.04511877 -3027.8739 0 967500 -3027.8739 -3027.8739 2.7607418e-06 2.3455692e-06 -2.523605e-06 8.4602613e-06 -3027.8739 0 967582 -3027.8739 -3027.8739 -4.4266934e-06 -5.7201602e-06 -3.3892753e-06 -4.1706446e-06 -3027.8739 0 Loop time of 3.42561 on 1 procs for 979 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 = -3027.63708417 -3027.87387208 -3027.87387208 Force two-norm initial, final = 35.1813 8.04339e-09 Force max component initial, final = 32.5035 5.42492e-09 Final line search alpha, max atom move = 1 5.42492e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3847 | 2.3847 | 2.3847 | 0.0 | 69.61 Neigh | 0.60753 | 0.60753 | 0.60753 | 0.0 | 17.73 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 3.88 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0050626 | 0.0050626 | 0.0050626 | 0.0 | 0.15 Other | | 0.2951 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 220 Dangerous builds = 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 : 967582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967582 -3025.0529 -3025.0529 14774.513 5546.0437 -3223.438 42000.935 -3025.0529 0 967600 -3025.3507 -3025.3507 -5030.3021 -2036.8568 -8162.6709 -4891.3787 -3025.3507 0 967700 -3025.3881 -3025.3881 1079.1825 499.38851 2338.6215 399.53748 -3025.3881 0 967800 -3025.39 -3025.39 -45.966952 -140.62141 37.145317 -34.424763 -3025.39 0 967900 -3025.39 -3025.39 -4.3071015 -7.5883031 -1.2919534 -4.0410481 -3025.39 0 968000 -3025.39 -3025.39 11.293766 56.639388 -4.2184177 -18.539671 -3025.39 0 968100 -3025.39 -3025.39 3.3339222 0.063504205 3.1386218 6.7996406 -3025.39 0 968200 -3025.39 -3025.39 -0.49873883 -0.5987871 0.03021106 -0.92764044 -3025.39 0 968300 -3025.39 -3025.39 -0.00044145782 -0.0036091622 0.0049732715 -0.0026884828 -3025.39 0 968400 -3025.39 -3025.39 0.00091922284 0.001531867 0.0026460959 -0.0014202944 -3025.39 0 968500 -3025.39 -3025.39 9.5684239e-06 -6.1441286e-05 4.5852956e-05 4.4293602e-05 -3025.39 0 968516 -3025.39 -3025.39 -1.3118833e-06 9.2250068e-07 9.8515597e-09 -4.868002e-06 -3025.39 0 Loop time of 3.44036 on 1 procs for 934 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 = -3025.05285846 -3025.39004836 -3025.39004836 Force two-norm initial, final = 42.2041 6.41336e-09 Force max component initial, final = 39.8328 4.61616e-09 Final line search alpha, max atom move = 1 4.61616e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2473 | 2.2473 | 2.2473 | 0.0 | 65.32 Neigh | 0.68468 | 0.68468 | 0.68468 | 0.0 | 19.90 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 4.81 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.03426 | 0.03426 | 0.03426 | 0.0 | 1.00 Other | | 0.3084 | | | 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: 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 = 306 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 : 968516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968516 -3022.4458 -3022.4458 15547.361 3467.39 -1943.5307 45118.223 -3022.4458 0 968600 -3022.8156 -3022.8156 -279.22482 -344.28851 -347.19258 -146.19336 -3022.8156 0 968700 -3022.822 -3022.822 -15.227041 -20.46615 -15.932351 -9.2826215 -3022.822 0 968800 -3022.822 -3022.822 -12.074012 14.182577 -28.797202 -21.607409 -3022.822 0 968900 -3022.822 -3022.822 -11.794605 -19.285455 6.6182453 -22.716604 -3022.822 0 969000 -3022.822 -3022.822 -0.99814064 -0.48617291 -1.2296631 -1.278586 -3022.822 0 969100 -3022.822 -3022.822 -0.59282368 -1.3350633 -0.026740554 -0.41666714 -3022.822 0 969200 -3022.822 -3022.822 -0.30138527 -0.030207731 -0.46858047 -0.4053676 -3022.822 0 969227 -3022.822 -3022.822 -1.2444723 -1.1917364 -1.4371868 -1.1044936 -3022.822 0 Loop time of 2.74202 on 1 procs for 711 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 = -3022.44581611 -3022.8220252 -3022.8220252 Force two-norm initial, final = 44.991 0.0020752 Force max component initial, final = 42.8138 0.00136461 Final line search alpha, max atom move = 1 0.00136461 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0233 | 2.0233 | 2.0233 | 0.0 | 73.79 Neigh | 0.4454 | 0.4454 | 0.4454 | 0.0 | 16.24 Comm | 0.081418 | 0.081418 | 0.081418 | 0.0 | 2.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.03 Other | | 0.191 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 969227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969227 -3019.9989 -3019.9989 14893.635 1263.3852 -1089.8532 44507.373 -3019.9989 0 969300 -3020.354 -3020.354 -448.94583 -309.78444 -182.24444 -854.80862 -3020.354 0 969400 -3020.3583 -3020.3583 -43.255592 -74.627462 115.52044 -170.65975 -3020.3583 0 969500 -3020.3584 -3020.3584 -5.3155147 -7.8713813 -6.9997511 -1.0754116 -3020.3584 0 969600 -3020.3584 -3020.3584 1.8537507 -0.19114884 1.9471681 3.8052328 -3020.3584 0 969700 -3020.3584 -3020.3584 -0.61208361 -1.922698 -2.3232911 2.4097382 -3020.3584 0 969800 -3020.3584 -3020.3584 -0.13207497 -0.15801345 -0.10618351 -0.13202795 -3020.3584 0 969900 -3020.3584 -3020.3584 -0.0010129953 -0.00097924958 -0.00098495764 -0.0010747786 -3020.3584 0 970000 -3020.3584 -3020.3584 -3.0469453e-06 9.0643791e-05 5.0133383e-05 -0.00014991801 -3020.3584 0 970100 -3020.3584 -3020.3584 6.6554393e-08 -8.1856991e-08 3.4655105e-07 -6.5030884e-08 -3020.3584 0 970150 -3020.3584 -3020.3584 2.3983122e-07 3.1198747e-07 2.1179618e-07 1.9571e-07 -3020.3584 0 Loop time of 3.62488 on 1 procs for 923 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 = -3019.99892301 -3020.35838783 -3020.35838783 Force two-norm initial, final = 44.231 4.04767e-10 Force max component initial, final = 42.2609 2.96463e-10 Final line search alpha, max atom move = 1 2.96463e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5637 | 2.5637 | 2.5637 | 0.0 | 70.72 Neigh | 0.65198 | 0.65198 | 0.65198 | 0.0 | 17.99 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 4.31 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.03 Other | | 0.2516 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 970150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970150 -3017.7903 -3017.7903 13827.481 100.32272 -512.25983 41894.379 -3017.7903 0 970200 -3018.0917 -3018.0917 3185.4701 3520.5022 3701.2957 2334.6125 -3018.0917 0 970300 -3018.1041 -3018.1041 245.61778 -56.144232 546.81907 246.17851 -3018.1041 0 970400 -3018.1043 -3018.1043 3.690516 12.082459 4.4062545 -5.4171654 -3018.1043 0 970500 -3018.1043 -3018.1043 -2.719241 -8.102026 -6.235465 6.1797681 -3018.1043 0 970600 -3018.1043 -3018.1043 0.1457383 0.7968999 -2.496773 2.137088 -3018.1043 0 970700 -3018.1043 -3018.1043 -0.33411743 -0.46653112 -0.043016821 -0.49280433 -3018.1043 0 Loop time of 1.9308 on 1 procs for 550 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 = -3017.79026339 -3018.10428439 -3018.10428439 Force two-norm initial, final = 41.5712 0.000741384 Force max component initial, final = 39.8049 0.000468208 Final line search alpha, max atom move = 1 0.000468208 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 69.64 Neigh | 0.33935 | 0.33935 | 0.33935 | 0.0 | 17.58 Comm | 0.067139 | 0.067139 | 0.067139 | 0.0 | 3.48 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.77 Other | | 0.1647 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 201 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970700 -3015.8526 -3015.8526 12367.974 -693.45782 -191.49106 37988.872 -3015.8526 0 970800 -3016.1048 -3016.1048 107.55438 101.2096 283.15053 -61.697 -3016.1048 0 970900 -3016.1095 -3016.1095 -25.047548 -29.295929 -68.09682 22.250105 -3016.1095 0 971000 -3016.1096 -3016.1096 -11.849822 -18.896056 -4.1823743 -12.471037 -3016.1096 0 971100 -3016.1096 -3016.1096 -15.816579 -13.186892 -11.846151 -22.416695 -3016.1096 0 971200 -3016.1096 -3016.1096 7.3289645 -1.8221126 2.850651 20.958355 -3016.1096 0 971300 -3016.1096 -3016.1096 -2.8930391 3.417159 -6.5059761 -5.5903003 -3016.1096 0 971400 -3016.1096 -3016.1096 -4.5691345 -4.5575633 -5.9522264 -3.1976137 -3016.1096 0 971466 -3016.1096 -3016.1096 0.055532963 0.19616715 -0.090086794 0.060518538 -3016.1096 0 Loop time of 2.91944 on 1 procs for 766 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 = -3015.85260055 -3016.1095871 -3016.1095871 Force two-norm initial, final = 37.6647 0.000220105 Force max component initial, final = 36.1162 0.00018662 Final line search alpha, max atom move = 1 0.00018662 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.936 | 1.936 | 1.936 | 0.0 | 66.31 Neigh | 0.64044 | 0.64044 | 0.64044 | 0.0 | 21.94 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 4.17 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.03 Other | | 0.2202 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 313 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 : 971466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971466 -3016.0341 -3016.0341 417.92209 99.572613 -154.47508 1308.6687 -3016.0341 0 971500 -3016.0345 -3016.0345 -42.589489 -130.29577 -21.672689 24.19999 -3016.0345 0 971600 -3016.0345 -3016.0345 3.7968723 1.3064757 13.762601 -3.6784592 -3016.0345 0 971700 -3016.0345 -3016.0345 1.2613311 -0.57678709 2.2709547 2.0898257 -3016.0345 0 971743 -3016.0345 -3016.0345 1.3633519 2.2629904 0.56890194 1.2581633 -3016.0345 0 Loop time of 1.21951 on 1 procs for 277 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.03414069 -3016.03448944 -3016.03448944 Force two-norm initial, final = 1.30846 0.00296751 Force max component initial, final = 1.24487 0.00215272 Final line search alpha, max atom move = 1 0.00215272 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83066 | 0.83066 | 0.83066 | 0.0 | 68.11 Neigh | 0.24454 | 0.24454 | 0.24454 | 0.0 | 20.05 Comm | 0.045789 | 0.045789 | 0.045789 | 0.0 | 3.75 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Other | | 0.09814 | | | 8.05 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: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 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 : 971743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971743 -3014.1167 -3014.1167 10724.119 -1177.9259 -63.824681 33414.109 -3014.1167 0 971800 -3014.308 -3014.308 1064.9496 371.4472 2980.8708 -157.46929 -3014.308 0 971900 -3014.3151 -3014.3151 306.78957 376.21426 292.82269 251.33175 -3014.3151 0 972000 -3014.3152 -3014.3152 9.2851266 18.683486 -0.13510248 9.3069961 -3014.3152 0 972100 -3014.3152 -3014.3152 0.69510981 -1.9470393 13.418963 -9.3865943 -3014.3152 0 972200 -3014.3152 -3014.3152 -4.748685 -0.82023373 8.5834145 -22.009236 -3014.3152 0 972300 -3014.3152 -3014.3152 0.52577406 0.83760202 0.36814682 0.37157333 -3014.3152 0 972400 -3014.3152 -3014.3152 -0.004208266 -0.0054033012 0.016778823 -0.02400032 -3014.3152 0 972500 -3014.3152 -3014.3152 -0.00023515479 -3.470134e-05 -0.00036640447 -0.00030435856 -3014.3152 0 972600 -3014.3152 -3014.3152 4.5887052e-07 6.7570447e-08 7.1977135e-07 5.8926978e-07 -3014.3152 0 972700 -3014.3152 -3014.3152 -4.1096913e-09 -1.9187239e-08 4.6898215e-09 2.1683438e-09 -3014.3152 0 972705 -3014.3152 -3014.3152 2.1011902e-08 2.2144659e-08 4.0146108e-08 7.4494047e-10 -3014.3152 0 Loop time of 3.94007 on 1 procs for 962 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 = -3014.11674851 -3014.31518476 -3014.31518476 Force two-norm initial, final = 33.1168 5.6268e-11 Force max component initial, final = 31.786 3.82075e-11 Final line search alpha, max atom move = 1 3.82075e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8301 | 2.8301 | 2.8301 | 0.0 | 71.83 Neigh | 0.51324 | 0.51324 | 0.51324 | 0.0 | 13.03 Comm | 0.19662 | 0.19662 | 0.19662 | 0.0 | 4.99 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.03 Other | | 0.3986 | | | 10.12 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 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 : 972705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972705 -3012.7202 -3012.7202 8994.9314 -1523.3211 102.5968 28405.519 -3012.7202 0 972800 -3012.8647 -3012.8647 -835.30339 -1349.4134 -1384.3377 227.84093 -3012.8647 0 972900 -3012.8653 -3012.8653 80.22531 35.079265 -60.486375 266.08304 -3012.8653 0 973000 -3012.8654 -3012.8654 -22.165868 -27.66846 -1.2075983 -37.621547 -3012.8654 0 973100 -3012.8654 -3012.8654 -44.673724 -58.408566 -38.440001 -37.172605 -3012.8654 0 973200 -3012.8654 -3012.8654 2.0606793 13.401907 -2.7949361 -4.4249335 -3012.8654 0 973300 -3012.8654 -3012.8654 -0.79919282 -0.99520657 -1.0680919 -0.33427996 -3012.8654 0 973400 -3012.8654 -3012.8654 0.024045886 0.24130746 -0.10759285 -0.06157695 -3012.8654 0 973500 -3012.8654 -3012.8654 0.0093528243 0.03670025 0.0019616551 -0.010603432 -3012.8654 0 973600 -3012.8654 -3012.8654 0.00079083917 0.00079608967 0.0011371864 0.00043924142 -3012.8654 0 973700 -3012.8654 -3012.8654 5.4926557e-05 4.9243121e-05 0.00012146314 -5.9265943e-06 -3012.8654 0 973791 -3012.8654 -3012.8654 -2.4003854e-06 -2.4995471e-06 -2.5167616e-06 -2.1848474e-06 -3012.8654 0 Loop time of 4.25054 on 1 procs for 1086 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 = -3012.72017973 -3012.8653864 -3012.8653864 Force two-norm initial, final = 28.1671 4.03998e-09 Force max component initial, final = 27.0354 2.39632e-09 Final line search alpha, max atom move = 1 2.39632e-09 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0289 | 3.0289 | 3.0289 | 0.0 | 71.26 Neigh | 0.5988 | 0.5988 | 0.5988 | 0.0 | 14.09 Comm | 0.18347 | 0.18347 | 0.18347 | 0.0 | 4.32 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.03 Other | | 0.4377 | | | 10.30 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 280 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 : 973791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973791 -3011.5711 -3011.5711 7361.0838 -1532.4604 77.034388 23538.677 -3011.5711 0 973800 -3011.6488 -3011.6488 -7525.8955 -3291.0682 -17826.695 -1459.9235 -3011.6488 0 973900 -3011.6717 -3011.6717 -47.539499 -41.091432 1.1225676 -102.64963 -3011.6717 0 974000 -3011.6719 -3011.6719 -16.537555 -28.39596 -1.8386803 -19.378025 -3011.6719 0 974100 -3011.6719 -3011.6719 -3.8350078 0.52548281 -6.1837332 -5.8467731 -3011.6719 0 974200 -3011.6719 -3011.6719 -0.68910607 -0.74362251 -1.8413447 0.51764904 -3011.6719 0 974300 -3011.6719 -3011.6719 -2.4123975 -3.1396084 0.6310035 -4.7285875 -3011.6719 0 974400 -3011.6719 -3011.6719 1.4520784e-06 -0.010984599 0.004505834 0.0064831215 -3011.6719 0 974500 -3011.6719 -3011.6719 -3.7795673e-07 -8.206125e-05 -5.4755309e-06 8.6402911e-05 -3011.6719 0 974575 -3011.6719 -3011.6719 5.8524987e-08 8.970514e-08 3.3933861e-08 5.193596e-08 -3011.6719 0 Loop time of 3.02143 on 1 procs for 784 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.57108479 -3011.67187284 -3011.67187284 Force two-norm initial, final = 23.3467 1.76981e-10 Force max component initial, final = 22.4134 8.54524e-11 Final line search alpha, max atom move = 1 8.54524e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1498 | 2.1498 | 2.1498 | 0.0 | 71.15 Neigh | 0.44184 | 0.44184 | 0.44184 | 0.0 | 14.62 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 3.49 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.3231 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974575 -3010.657 -3010.657 5705.5412 -1628.1796 13.616887 18731.186 -3010.657 0 974600 -3010.7157 -3010.7157 -889.07793 -754.61879 -1041.3027 -871.31231 -3010.7157 0 974700 -3010.7218 -3010.7218 -180.47384 -85.619647 21.44754 -477.24942 -3010.7218 0 974800 -3010.7219 -3010.7219 -55.793295 -118.60227 -35.032937 -13.744674 -3010.7219 0 974900 -3010.7219 -3010.7219 -21.414919 -22.549794 -21.190511 -20.504452 -3010.7219 0 975000 -3010.7219 -3010.7219 0.1504286 0.12508002 0.13153741 0.19466836 -3010.7219 0 975100 -3010.7219 -3010.7219 -0.025639312 -0.028808815 -0.044095024 -0.0040140974 -3010.7219 0 975200 -3010.7219 -3010.7219 -0.0049505664 -0.0029703812 -0.011491775 -0.00038954321 -3010.7219 0 975283 -3010.7219 -3010.7219 6.6562747e-06 -0.00010588712 -0.00011290868 0.00023876462 -3010.7219 0 Loop time of 2.55657 on 1 procs for 708 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 = -3010.65704736 -3010.72192635 -3010.72192635 Force two-norm initial, final = 18.6049 6.78957e-07 Force max component initial, final = 17.8425 2.27437e-07 Final line search alpha, max atom move = 1 2.27437e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7922 | 1.7922 | 1.7922 | 0.0 | 70.10 Neigh | 0.39826 | 0.39826 | 0.39826 | 0.0 | 15.58 Comm | 0.09191 | 0.09191 | 0.09191 | 0.0 | 3.60 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0091112 | 0.0091112 | 0.0091112 | 0.0 | 0.36 Other | | 0.2649 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 975283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975283 -3009.9634 -3009.9634 4397.6394 -1133.2544 65.232732 14260.94 -3009.9634 0 975300 -3009.996 -3009.996 173.67596 -82.035418 449.04425 154.01904 -3009.996 0 975400 -3010.0013 -3010.0013 -32.706017 42.548637 -162.96857 22.30188 -3010.0013 0 975500 -3010.0014 -3010.0014 7.6241106 37.910535 10.185839 -25.224042 -3010.0014 0 975600 -3010.0014 -3010.0014 28.005071 49.017197 24.146408 10.851607 -3010.0014 0 975700 -3010.0014 -3010.0014 -1.631527 0.1238781 -3.4053771 -1.6130819 -3010.0014 0 975800 -3010.0014 -3010.0014 0.16354698 0.14530727 -0.13256004 0.47789371 -3010.0014 0 975900 -3010.0014 -3010.0014 0.10509403 0.050946424 0.12378455 0.14055112 -3010.0014 0 976000 -3010.0014 -3010.0014 0.0027110362 0.0096050361 -0.012045119 0.010573191 -3010.0014 0 976100 -3010.0014 -3010.0014 1.7313102e-05 4.4063392e-05 4.0029119e-05 -3.2153204e-05 -3010.0014 0 976200 -3010.0014 -3010.0014 1.0942769e-06 1.7891889e-06 2.742099e-07 1.2194319e-06 -3010.0014 0 Loop time of 3.62593 on 1 procs for 917 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 = -3009.96340935 -3010.00141475 -3010.00141475 Force two-norm initial, final = 14.1505 3.09527e-09 Force max component initial, final = 13.5885 1.70527e-09 Final line search alpha, max atom move = 1 1.70527e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7399 | 2.7399 | 2.7399 | 0.0 | 75.56 Neigh | 0.43795 | 0.43795 | 0.43795 | 0.0 | 12.08 Comm | 0.17729 | 0.17729 | 0.17729 | 0.0 | 4.89 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.03 Other | | 0.2695 | | | 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: 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 = 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 : 976200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976200 -3009.481 -3009.481 2960.0755 -907.17817 81.547198 9705.8574 -3009.481 0 976300 -3009.4993 -3009.4993 -417.0999 -884.77142 -330.89497 -35.633297 -3009.4993 0 976400 -3009.4993 -3009.4993 -13.914218 -5.9052303 -18.049584 -17.787841 -3009.4993 0 976500 -3009.4993 -3009.4993 0.37733086 0.52212954 -0.32015621 0.93001926 -3009.4993 0 976600 -3009.4993 -3009.4993 0.24583907 -0.17373351 1.4250119 -0.51376121 -3009.4993 0 976700 -3009.4993 -3009.4993 0.090186721 0.20225902 0.096123216 -0.027822075 -3009.4993 0 976800 -3009.4993 -3009.4993 0.01381925 0.020853126 0.010080167 0.010524458 -3009.4993 0 976900 -3009.4993 -3009.4993 0.00099270222 0.0018855037 0.00010686865 0.00098573432 -3009.4993 0 977000 -3009.4993 -3009.4993 -1.6321106e-07 -4.4937819e-08 -2.097582e-07 -2.3493715e-07 -3009.4993 0 977008 -3009.4993 -3009.4993 -2.4027807e-07 -2.0165699e-07 -4.5822491e-07 -6.0952306e-08 -3009.4993 0 Loop time of 2.99661 on 1 procs for 808 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 = -3009.48096035 -3009.49932948 -3009.49932948 Force two-norm initial, final = 9.65167 6.27975e-10 Force max component initial, final = 9.25044 4.3679e-10 Final line search alpha, max atom move = 1 4.3679e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.273 | 2.273 | 2.273 | 0.0 | 75.85 Neigh | 0.32665 | 0.32665 | 0.32665 | 0.0 | 10.90 Comm | 0.069429 | 0.069429 | 0.069429 | 0.0 | 2.32 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.03 Other | | 0.3263 | | | 10.89 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977008 -3009.2041 -3009.2041 1660.9733 -603.2392 23.087464 5563.0717 -3009.2041 0 977100 -3009.2102 -3009.2102 31.058143 53.141525 10.369307 29.663596 -3009.2102 0 977200 -3009.2102 -3009.2102 -1.4166854 -1.5722521 1.1969282 -3.8747322 -3009.2102 0 977300 -3009.2102 -3009.2102 10.152031 8.5299173 13.774023 8.1521518 -3009.2102 0 977400 -3009.2102 -3009.2102 -1.3050212 -2.7575018 1.0623675 -2.2199294 -3009.2102 0 977500 -3009.2102 -3009.2102 -0.010052431 -0.012340981 -0.008785115 -0.0090311984 -3009.2102 0 977600 -3009.2102 -3009.2102 -0.00013886405 -5.5432531e-05 -0.00025895361 -0.00010220599 -3009.2102 0 977700 -3009.2102 -3009.2102 -2.1022292e-05 -1.6611358e-06 -4.2992437e-05 -1.8413305e-05 -3009.2102 0 977715 -3009.2102 -3009.2102 -3.8261066e-07 -3.9568316e-07 -1.0700381e-06 3.1788924e-07 -3009.2102 0 Loop time of 2.53252 on 1 procs for 707 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 = -3009.20408745 -3009.2102204 -3009.2102204 Force two-norm initial, final = 5.53965 1.9557e-09 Force max component initial, final = 5.30294 1.02009e-09 Final line search alpha, max atom move = 1 1.02009e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8265 | 1.8265 | 1.8265 | 0.0 | 72.12 Neigh | 0.25355 | 0.25355 | 0.25355 | 0.0 | 10.01 Comm | 0.12912 | 0.12912 | 0.12912 | 0.0 | 5.10 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.03 Other | | 0.3223 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 124 Dangerous builds = 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 : 977715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977715 -3009.1259 -3009.1259 599.54166 78.53635 24.380207 1695.7084 -3009.1259 0 977800 -3009.1264 -3009.1264 5.7859722 26.008564 -13.947837 5.2971899 -3009.1264 0 977900 -3009.1264 -3009.1264 -1.6482205 -0.57428954 -2.6740886 -1.6962832 -3009.1264 0 978000 -3009.1264 -3009.1264 0.20660288 0.69335774 0.071790636 -0.14533974 -3009.1264 0 978100 -3009.1264 -3009.1264 0.0080135552 -0.026298091 0.022811833 0.027526924 -3009.1264 0 978200 -3009.1264 -3009.1264 2.9450407e-07 -4.8461093e-06 5.1763676e-06 5.5325396e-07 -3009.1264 0 978205 -3009.1264 -3009.1264 -2.4374011e-07 1.6031883e-07 -2.5582227e-07 -6.3571689e-07 -3009.1264 0 Loop time of 1.89152 on 1 procs for 490 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.12589212 -3009.12643523 -3009.12643523 Force two-norm initial, final = 1.67521 2.16273e-09 Force max component initial, final = 1.61657 6.06051e-10 Final line search alpha, max atom move = 1 6.06051e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 72.67 Neigh | 0.28961 | 0.28961 | 0.28961 | 0.0 | 15.31 Comm | 0.080399 | 0.080399 | 0.080399 | 0.0 | 4.25 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.03 Other | | 0.1462 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 978205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978205 -3009.2461 -3009.2461 -863.29932 92.682205 -254.24609 -2428.3341 -3009.2461 0 978300 -3009.2472 -3009.2472 57.509101 129.82222 80.248086 -37.543 -3009.2472 0 978400 -3009.2472 -3009.2472 -0.57264139 -0.54705948 3.2585831 -4.4294478 -3009.2472 0 978500 -3009.2472 -3009.2472 -0.42243698 -0.60428258 -0.66652974 0.0035013912 -3009.2472 0 978600 -3009.2472 -3009.2472 0.73658675 0.19302683 1.1193679 0.89736548 -3009.2472 0 978700 -3009.2472 -3009.2472 -0.0040894794 0.0064793675 -0.011853989 -0.006893817 -3009.2472 0 978800 -3009.2472 -3009.2472 -0.0019427919 -0.0018237218 -0.0029045526 -0.0011001014 -3009.2472 0 978855 -3009.2472 -3009.2472 -1.8645046e-05 -6.6138837e-05 6.9922853e-05 -5.9719155e-05 -3009.2472 0 Loop time of 2.35644 on 1 procs for 650 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 = -3009.24606748 -3009.24720121 -3009.24720121 Force two-norm initial, final = 2.41001 1.09474e-07 Force max component initial, final = 2.31508 6.66592e-08 Final line search alpha, max atom move = 1 6.66592e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7167 | 1.7167 | 1.7167 | 0.0 | 72.85 Neigh | 0.28884 | 0.28884 | 0.28884 | 0.0 | 12.26 Comm | 0.087765 | 0.087765 | 0.087765 | 0.0 | 3.72 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.03 Other | | 0.2622 | | | 11.13 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978855 -3009.5662 -3009.5662 -1864.405 598.35578 -104.96586 -6086.605 -3009.5662 0 978900 -3009.5735 -3009.5735 -135.2882 -630.16522 -146.4137 370.71433 -3009.5735 0 979000 -3009.5738 -3009.5738 -32.349653 -49.766268 -16.047729 -31.234961 -3009.5738 0 979100 -3009.5738 -3009.5738 -7.8986834 13.457054 -15.090662 -22.062442 -3009.5738 0 979200 -3009.5738 -3009.5738 -0.086295729 -1.404663 0.11387921 1.0318966 -3009.5738 0 979294 -3009.5738 -3009.5738 -0.033257202 -0.041655058 -0.063811922 0.0056953726 -3009.5738 0 Loop time of 1.79116 on 1 procs for 439 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.56615456 -3009.57384871 -3009.57384871 Force two-norm initial, final = 6.05308 0.00015324 Force max component initial, final = 5.80246 6.0827e-05 Final line search alpha, max atom move = 1 6.0827e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 67.77 Neigh | 0.35141 | 0.35141 | 0.35141 | 0.0 | 19.62 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 5.20 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.03 Other | | 0.1321 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 979294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979294 -3010.0943 -3010.0943 -3066.0041 751.81243 -99.504655 -9850.3201 -3010.0943 0 979300 -3010.108 -3010.108 -2251.8371 -1996.4735 -3519.1016 -1239.9361 -3010.108 0 979400 -3010.1147 -3010.1147 -314.67068 -380.28505 -554.08921 -9.6377898 -3010.1147 0 979500 -3010.1148 -3010.1148 5.5636576 0.66293266 7.6661091 8.3619309 -3010.1148 0 979600 -3010.1148 -3010.1148 -9.3053194 -28.11525 19.918583 -19.719291 -3010.1148 0 979700 -3010.1148 -3010.1148 -1.6846666 -2.2366544 0.45884654 -3.2761919 -3010.1148 0 979800 -3010.1148 -3010.1148 0.0706393 -0.075361393 0.10654003 0.18073926 -3010.1148 0 979900 -3010.1148 -3010.1148 0.042051852 0.055088375 0.039712081 0.031355099 -3010.1148 0 980000 -3010.1148 -3010.1148 0.00057884674 0.00049465419 0.0004888002 0.00075308584 -3010.1148 0 980100 -3010.1148 -3010.1148 6.2456867e-08 -3.9086203e-07 1.7089501e-07 4.0733762e-07 -3010.1148 0 980155 -3010.1148 -3010.1148 -6.8626209e-08 -1.4191217e-08 -6.3801276e-08 -1.2788613e-07 -3010.1148 0 Loop time of 3.21611 on 1 procs for 861 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 = -3010.0943458 -3010.11480647 -3010.11480647 Force two-norm initial, final = 9.77689 1.70053e-10 Force max component initial, final = 9.38943 1.21901e-10 Final line search alpha, max atom move = 1 1.21901e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2714 | 2.2714 | 2.2714 | 0.0 | 70.63 Neigh | 0.53446 | 0.53446 | 0.53446 | 0.0 | 16.62 Comm | 0.13671 | 0.13671 | 0.13671 | 0.0 | 4.25 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.03 Other | | 0.2722 | | | 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: 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 = 222 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980155 -3010.8363 -3010.8363 -4209.7857 1067.792 -25.921429 -13671.228 -3010.8363 0 980200 -3010.8742 -3010.8742 700.95833 874.01535 638.46437 590.39525 -3010.8742 0 980300 -3010.8758 -3010.8758 80.173234 -7.9110665 349.17167 -100.7409 -3010.8758 0 980400 -3010.8759 -3010.8759 -11.340011 -17.851611 -23.64539 7.4769668 -3010.8759 0 980500 -3010.8759 -3010.8759 -2.0007939 -3.2968646 -5.547681 2.842164 -3010.8759 0 980600 -3010.8759 -3010.8759 0.70127431 1.3177271 1.4006952 -0.61459942 -3010.8759 0 980700 -3010.8759 -3010.8759 -0.1673639 -0.062576084 -0.21535808 -0.22415753 -3010.8759 0 980800 -3010.8759 -3010.8759 -0.013563177 0.025355255 -0.042306768 -0.023738017 -3010.8759 0 980826 -3010.8759 -3010.8759 -0.0077448342 -0.012094293 -0.0047437279 -0.0063964814 -3010.8759 0 Loop time of 2.25584 on 1 procs for 671 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 = -3010.83626933 -3010.87591638 -3010.87591638 Force two-norm initial, final = 13.5622 1.74143e-05 Force max component initial, final = 13.0292 1.15232e-05 Final line search alpha, max atom move = 1 1.15232e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5569 | 1.5569 | 1.5569 | 0.0 | 69.02 Neigh | 0.40581 | 0.40581 | 0.40581 | 0.0 | 17.99 Comm | 0.098079 | 0.098079 | 0.098079 | 0.0 | 4.35 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.04 Other | | 0.194 | | | 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: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 202 Dangerous builds = 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 : 980826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980826 -3011.8028 -3011.8028 -5386.8858 1228.1284 -33.155177 -17355.631 -3011.8028 0 980900 -3011.8666 -3011.8666 -46.392851 -758.78476 478.21719 141.38902 -3011.8666 0 981000 -3011.868 -3011.868 -173.85969 -479.93343 -234.78914 193.1435 -3011.868 0 981100 -3011.868 -3011.868 -3.1146322 -11.040546 -10.638309 12.334959 -3011.868 0 981200 -3011.868 -3011.868 33.860733 5.8706254 59.741249 35.970324 -3011.868 0 981300 -3011.868 -3011.868 -2.9486901 -2.2593152 -7.787903 1.2011479 -3011.868 0 981400 -3011.868 -3011.868 -0.29561511 -0.29574533 -0.29521868 -0.29588133 -3011.868 0 981500 -3011.868 -3011.868 0.12974995 0.10334691 0.2962147 -0.010311773 -3011.868 0 981600 -3011.868 -3011.868 0.0028368888 -0.015084319 0.017417272 0.0061777133 -3011.868 0 981620 -3011.868 -3011.868 0.00043140881 -0.0024193676 -6.2559772e-05 0.0037761538 -3011.868 0 Loop time of 2.32483 on 1 procs for 794 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 = -3011.8027592 -3011.8680395 -3011.8680395 Force two-norm initial, final = 17.2119 4.33051e-06 Force max component initial, final = 16.5364 3.59788e-06 Final line search alpha, max atom move = 1 3.59788e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6458 | 1.6458 | 1.6458 | 0.0 | 70.79 Neigh | 0.38658 | 0.38658 | 0.38658 | 0.0 | 16.63 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 4.83 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.1791 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 238 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981620 -3013.0078 -3013.0078 -6500.7322 1409.2429 16.31509 -20927.755 -3013.0078 0 981700 -3013.1035 -3013.1035 107.42818 369.78072 184.25892 -231.75508 -3013.1035 0 981800 -3013.1052 -3013.1052 -13.668724 -14.0866 74.272451 -101.19202 -3013.1052 0 981900 -3013.1052 -3013.1052 8.4238975 31.09074 13.725802 -19.544849 -3013.1052 0 982000 -3013.1053 -3013.1053 -0.017210336 -0.52968225 -0.35255623 0.83060747 -3013.1053 0 982100 -3013.1053 -3013.1053 0.91446225 3.2797393 0.075867258 -0.61221978 -3013.1053 0 982200 -3013.1053 -3013.1053 -0.040711013 -0.065334713 -0.056682618 -0.00011570811 -3013.1053 0 982300 -3013.1053 -3013.1053 -0.0023747049 0.00040522187 -0.0028243933 -0.0047049434 -3013.1053 0 982400 -3013.1053 -3013.1053 -1.7398482e-07 -2.1600521e-07 -2.1547755e-07 -9.0471719e-08 -3013.1053 0 982448 -3013.1053 -3013.1053 -9.6531657e-09 -4.1383237e-07 -1.8279593e-08 4.0315247e-07 -3013.1053 0 Loop time of 1.9502 on 1 procs for 828 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 = -3013.00784576 -3013.10525644 -3013.10525644 Force two-norm initial, final = 20.759 5.58212e-10 Force max component initial, final = 19.9334 3.94e-10 Final line search alpha, max atom move = 1 3.94e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 68.37 Neigh | 0.37689 | 0.37689 | 0.37689 | 0.0 | 19.33 Comm | 0.075291 | 0.075291 | 0.075291 | 0.0 | 3.86 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.05 Other | | 0.1635 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 982448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982448 -3014.4658 -3014.4658 -7752.4524 1259.7176 5.5454198 -24522.62 -3014.4658 0 982500 -3014.5985 -3014.5985 -379.34815 -40.960844 -595.15132 -501.93228 -3014.5985 0 982600 -3014.6023 -3014.6023 67.920096 142.74672 -16.702739 77.716311 -3014.6023 0 982700 -3014.6024 -3014.6024 -7.7643986 -11.035678 -16.028036 3.7705181 -3014.6024 0 982800 -3014.6024 -3014.6024 0.97482464 4.9838448 2.3359099 -4.3952808 -3014.6024 0 982900 -3014.6024 -3014.6024 0.32964428 0.58639541 -0.19041862 0.59295604 -3014.6024 0 983000 -3014.6024 -3014.6024 0.095432887 0.20595309 0.038523593 0.041821977 -3014.6024 0 983100 -3014.6024 -3014.6024 0.30616397 0.54534453 0.26439592 0.10875145 -3014.6024 0 983200 -3014.6024 -3014.6024 0.019002759 0.0088538267 0.031138012 0.017016438 -3014.6024 0 983223 -3014.6024 -3014.6024 -0.0224555 -0.028669422 -0.02246642 -0.016230657 -3014.6024 0 Loop time of 1.95235 on 1 procs for 775 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 = -3014.46575965 -3014.60235892 -3014.60235892 Force two-norm initial, final = 24.3088 4.3259e-05 Force max component initial, final = 23.3483 2.72825e-05 Final line search alpha, max atom move = 1 2.72825e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 69.76 Neigh | 0.36238 | 0.36238 | 0.36238 | 0.0 | 18.56 Comm | 0.082541 | 0.082541 | 0.082541 | 0.0 | 4.23 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.04 Other | | 0.1445 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 983223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983223 -3016.1879 -3016.1879 -8993.9953 937.80362 42.606479 -27962.396 -3016.1879 0 983300 -3016.367 -3016.367 721.6248 -29.693968 2163.9288 30.639585 -3016.367 0 983400 -3016.3695 -3016.3695 -26.87743 -40.856411 -33.186869 -6.5890083 -3016.3695 0 983500 -3016.3695 -3016.3695 9.3472211 30.064031 -6.1642539 4.1418861 -3016.3695 0 983600 -3016.3695 -3016.3695 2.2371768 3.408948 1.2368559 2.0657265 -3016.3695 0 983700 -3016.3695 -3016.3695 0.50536974 -1.5978644 0.21112059 2.902853 -3016.3695 0 983800 -3016.3695 -3016.3695 0.23059687 0.66337465 0.3351293 -0.30671335 -3016.3695 0 983900 -3016.3695 -3016.3695 0.1935963 0.1411172 0.27327899 0.16639272 -3016.3695 0 984000 -3016.3695 -3016.3695 -0.01305944 -0.063690379 -0.053156375 0.077668435 -3016.3695 0 984100 -3016.3695 -3016.3695 5.2708179e-05 0.0003352948 -0.00031831688 0.00014114662 -3016.3695 0 984115 -3016.3695 -3016.3695 6.4281827e-05 -0.00021412652 -1.540442e-06 0.00040851244 -3016.3695 0 Loop time of 2.5246 on 1 procs for 892 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 = -3016.18793747 -3016.3695377 -3016.3695377 Force two-norm initial, final = 27.7084 5.01642e-07 Force max component initial, final = 26.6111 3.88775e-07 Final line search alpha, max atom move = 1 3.88775e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7515 | 1.7515 | 1.7515 | 0.0 | 69.38 Neigh | 0.455 | 0.455 | 0.455 | 0.0 | 18.02 Comm | 0.095204 | 0.095204 | 0.095204 | 0.0 | 3.77 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.04 Other | | 0.2215 | | | 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: 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 = 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 : 984115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984115 -3018.1798 -3018.1798 -10240.616 419.92881 199.91434 -31341.691 -3018.1798 0 984200 -3018.4079 -3018.4079 64.015822 145.15036 -65.33072 112.22783 -3018.4079 0 984300 -3018.4107 -3018.4107 -83.729726 -10.730475 -42.878952 -197.57975 -3018.4107 0 984400 -3018.4108 -3018.4108 -4.7857352 -1.8146811 -8.7683233 -3.7742014 -3018.4108 0 984500 -3018.4108 -3018.4108 -4.4261777 -3.8172652 0.014762778 -9.4760308 -3018.4108 0 984600 -3018.4108 -3018.4108 0.59041787 2.5511958 -1.4602618 0.68031963 -3018.4108 0 984691 -3018.4108 -3018.4108 -0.46536912 0.97384462 -1.2002353 -1.1697167 -3018.4108 0 Loop time of 1.99802 on 1 procs for 576 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 = -3018.17980129 -3018.41079719 -3018.41079719 Force two-norm initial, final = 31.0405 0.00203861 Force max component initial, final = 29.8115 0.00114104 Final line search alpha, max atom move = 1 0.00114104 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3358 | 1.3358 | 1.3358 | 0.0 | 66.86 Neigh | 0.42094 | 0.42094 | 0.42094 | 0.0 | 21.07 Comm | 0.081241 | 0.081241 | 0.081241 | 0.0 | 4.07 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.03 Other | | 0.1592 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 984691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984691 -3020.4311 -3020.4311 -11262.061 -431.86045 379.96845 -33734.292 -3020.4311 0 984700 -3020.624 -3020.624 11559.061 15274.804 19634.967 -232.58927 -3020.624 0 984800 -3020.7072 -3020.7072 -994.44694 -761.07152 -1414.1954 -808.07386 -3020.7072 0 984900 -3020.7081 -3020.7081 -33.132064 59.04857 -113.96633 -44.478434 -3020.7081 0 985000 -3020.7081 -3020.7081 22.114281 91.357573 -108.64821 83.633477 -3020.7081 0 985100 -3020.7081 -3020.7081 -7.5914947 -10.132089 -5.0174725 -7.6249227 -3020.7081 0 985200 -3020.7081 -3020.7081 -2.7443874 -4.2026836 -5.4783304 1.4478518 -3020.7081 0 985288 -3020.7081 -3020.7081 -0.053423611 1.1989908 -0.97353029 -0.38573138 -3020.7081 0 Loop time of 2.5028 on 1 procs for 597 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 = -3020.43107863 -3020.70814783 -3020.70814783 Force two-norm initial, final = 33.4482 0.00172727 Force max component initial, final = 32.0686 0.00113896 Final line search alpha, max atom move = 1 0.00113896 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5399 | 1.5399 | 1.5399 | 0.0 | 61.53 Neigh | 0.65894 | 0.65894 | 0.65894 | 0.0 | 26.33 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 4.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.03 Other | | 0.1978 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 294 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985288 -3022.895 -3022.895 -11908.091 -1369.7841 930.89875 -35285.387 -3022.895 0 985300 -3023.1421 -3023.1421 1173.3838 1748.9118 809.39265 961.84679 -3023.1421 0 985400 -3023.2054 -3023.2054 -124.01111 155.18888 -292.23142 -234.99079 -3023.2054 0 985500 -3023.2062 -3023.2062 15.69728 5.9717511 15.295105 25.824984 -3023.2062 0 985600 -3023.2063 -3023.2063 -1.0583832 -14.980158 -0.72069173 12.5257 -3023.2063 0 985700 -3023.2063 -3023.2063 -1.4589646 -0.34294607 -2.6092302 -1.4247174 -3023.2063 0 985800 -3023.2063 -3023.2063 0.81850484 7.2732242 -0.21170553 -4.6060041 -3023.2063 0 985900 -3023.2063 -3023.2063 0.20048315 -0.11269146 -0.37112707 1.085268 -3023.2063 0 986000 -3023.2063 -3023.2063 -0.0025574509 -0.062952037 0.047428926 0.0078507582 -3023.2063 0 986100 -3023.2063 -3023.2063 3.9654217e-07 5.3251951e-06 -4.2100789e-06 7.4510264e-08 -3023.2063 0 986200 -3023.2063 -3023.2063 -5.3042739e-06 -2.0206623e-06 -5.7235063e-06 -8.1686532e-06 -3023.2063 0 986300 -3023.2063 -3023.2063 -3.0827038e-07 -5.0083304e-07 -2.6296624e-07 -1.6101185e-07 -3023.2063 0 986302 -3023.2063 -3023.2063 -1.7215049e-07 -2.428378e-07 6.5481237e-08 -3.390949e-07 -3023.2063 0 Loop time of 2.91365 on 1 procs for 1014 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 = -3022.89501376 -3023.20626529 -3023.20626529 Force two-norm initial, final = 35.0473 4.30894e-10 Force max component initial, final = 33.5222 3.22172e-10 Final line search alpha, max atom move = 1 3.22172e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2253 | 2.2253 | 2.2253 | 0.0 | 76.38 Neigh | 0.32335 | 0.32335 | 0.32335 | 0.0 | 11.10 Comm | 0.096334 | 0.096334 | 0.096334 | 0.0 | 3.31 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.04 Other | | 0.2672 | | | 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: 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 = 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 : 986302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986302 -3025.4692 -3025.4692 -12155.722 -2817.1564 1670.7589 -35320.767 -3025.4692 0 986400 -3025.7862 -3025.7862 -434.42544 -1058.9647 -310.86938 66.557795 -3025.7862 0 986500 -3025.7891 -3025.7891 -131.23866 -36.580118 -209.27244 -147.86341 -3025.7891 0 986600 -3025.7891 -3025.7891 146.96373 271.53837 104.97512 64.377705 -3025.7891 0 986700 -3025.7892 -3025.7892 17.401666 1.1741963 16.164735 34.866068 -3025.7892 0 986800 -3025.7892 -3025.7892 -1.2340927 3.5182298 0.2796189 -7.5001268 -3025.7892 0 986900 -3025.7892 -3025.7892 0.26643622 0.43813687 0.29185977 0.069312029 -3025.7892 0 987000 -3025.7892 -3025.7892 0.12880257 -0.060348269 0.1971398 0.24961617 -3025.7892 0 987084 -3025.7892 -3025.7892 0.00021455907 0.0017807688 -0.0010762648 -6.0826852e-05 -3025.7892 0 Loop time of 2.50002 on 1 procs for 782 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 = -3025.46917656 -3025.78915274 -3025.78915274 Force two-norm initial, final = 35.216 3.76414e-06 Force max component initial, final = 33.5344 1.68944e-06 Final line search alpha, max atom move = 1 1.68944e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6694 | 1.6694 | 1.6694 | 0.0 | 66.77 Neigh | 0.54762 | 0.54762 | 0.54762 | 0.0 | 21.90 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 4.28 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.03 Other | | 0.1749 | | | 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: 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 = 292 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 : 987084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987084 -3027.9769 -3027.9769 -11601.688 -4576.6126 2789.3452 -33017.795 -3027.9769 0 987100 -3028.2226 -3028.2226 821.67804 3599.4061 -1152.9447 18.572694 -3028.2226 0 987200 -3028.2586 -3028.2586 -149.25837 -530.34443 53.647299 28.922003 -3028.2586 0 987300 -3028.2599 -3028.2599 -80.340777 -148.51593 -47.471523 -45.034874 -3028.2599 0 987400 -3028.26 -3028.26 6.1986485 -0.18678252 11.149789 7.6329394 -3028.26 0 987500 -3028.26 -3028.26 -2.3944165 -6.3315596 -1.0873354 0.23564561 -3028.26 0 987600 -3028.26 -3028.26 0.25710342 0.58764691 0.24817641 -0.064513067 -3028.26 0 987700 -3028.26 -3028.26 -0.32492677 -0.37903067 -0.1797099 -0.41603973 -3028.26 0 987800 -3028.26 -3028.26 0.029514476 0.052695939 0.042660468 -0.0068129781 -3028.26 0 987900 -3028.26 -3028.26 0.00037117252 0.005167505 -0.0026419795 -0.0014120079 -3028.26 0 988000 -3028.26 -3028.26 -3.6399196e-06 -3.0881079e-06 6.6248197e-06 -1.4456471e-05 -3028.26 0 988013 -3028.26 -3028.26 -3.3327674e-05 -5.8609528e-05 -1.5401295e-05 -2.59722e-05 -3028.26 0 Loop time of 2.96777 on 1 procs for 929 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 = -3027.97693094 -3028.25996553 -3028.25996553 Force two-norm initial, final = 33.2151 6.38815e-08 Force max component initial, final = 31.328 5.55743e-08 Final line search alpha, max atom move = 1 5.55743e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0903 | 2.0903 | 2.0903 | 0.0 | 70.43 Neigh | 0.50601 | 0.50601 | 0.50601 | 0.0 | 17.05 Comm | 0.10296 | 0.10296 | 0.10296 | 0.0 | 3.47 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.03 Other | | 0.2672 | | | 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: 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 = 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 : 988013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988013 -3030.1447 -3030.1447 -10066.137 -6540.3513 4250.2027 -27908.262 -3030.1447 0 988100 -3030.3416 -3030.3416 576.15483 1371.3511 -204.38883 561.50217 -3030.3416 0 988200 -3030.344 -3030.344 -99.559951 -174.79321 -215.65091 91.764266 -3030.344 0 988300 -3030.3441 -3030.3441 -132.09503 -25.804497 -277.80831 -92.672296 -3030.3441 0 988400 -3030.3441 -3030.3441 -4.9903726 -9.2946601 0.38035591 -6.0568136 -3030.3441 0 988500 -3030.3441 -3030.3441 1.1712185 0.76180878 1.9706009 0.78124595 -3030.3441 0 988600 -3030.3441 -3030.3441 0.015928353 -0.048288986 0.035550335 0.060523711 -3030.3441 0 988700 -3030.3441 -3030.3441 0.016448586 0.040477752 -0.043406365 0.052274372 -3030.3441 0 988800 -3030.3441 -3030.3441 -0.0057421189 0.017637656 -0.011727715 -0.023136298 -3030.3441 0 988900 -3030.3441 -3030.3441 -0.0046230915 -0.0049931969 -0.0035190173 -0.0053570601 -3030.3441 0 989000 -3030.3441 -3030.3441 -0.00018008245 -0.00065839803 -0.0010985205 0.0012166712 -3030.3441 0 989100 -3030.3441 -3030.3441 2.9732427e-07 2.9027125e-07 1.1071611e-06 -5.0545955e-07 -3030.3441 0 989161 -3030.3441 -3030.3441 3.4145873e-08 5.3410693e-08 2.6747222e-08 2.2279704e-08 -3030.3441 0 Loop time of 3.59294 on 1 procs for 1148 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 = -3030.14472275 -3030.34407931 -3030.34407931 Force two-norm initial, final = 28.7111 1.913e-10 Force max component initial, final = 26.465 5.06259e-11 Final line search alpha, max atom move = 1 5.06259e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6307 | 2.6307 | 2.6307 | 0.0 | 73.22 Neigh | 0.41915 | 0.41915 | 0.41915 | 0.0 | 11.67 Comm | 0.15383 | 0.15383 | 0.15383 | 0.0 | 4.28 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.04 Other | | 0.3876 | | | 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: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 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 : 989161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989161 -3031.6677 -3031.6677 -7188.6398 -8652.1773 6159.9198 -19073.662 -3031.6677 0 989200 -3031.7534 -3031.7534 -265.6516 -198.14995 767.32606 -1366.1309 -3031.7534 0 989300 -3031.7597 -3031.7597 -175.54351 -64.057538 -110.96368 -351.60931 -3031.7597 0 989400 -3031.7603 -3031.7603 9.8730718 36.321193 -16.007187 9.3052092 -3031.7603 0 989500 -3031.7603 -3031.7603 22.559358 10.490157 6.7056981 50.48222 -3031.7603 0 989600 -3031.7603 -3031.7603 -0.32788002 -0.38302248 -0.25641261 -0.34420496 -3031.7603 0 989700 -3031.7603 -3031.7603 -0.041499306 -0.16041347 0.10823123 -0.072315673 -3031.7603 0 989800 -3031.7603 -3031.7603 0.0078437127 0.017997578 0.034147396 -0.028613836 -3031.7603 0 989900 -3031.7603 -3031.7603 0.034053889 0.02964287 -0.036589294 0.10910809 -3031.7603 0 990000 -3031.7603 -3031.7603 0.0015550479 0.0002426423 0.0027393224 0.0016831789 -3031.7603 0 990100 -3031.7603 -3031.7603 6.7613145e-06 1.869788e-05 1.6496305e-05 -1.4910242e-05 -3031.7603 0 990200 -3031.7603 -3031.7603 -2.3049044e-06 -8.1759995e-06 -1.2003332e-06 2.4616195e-06 -3031.7603 0 990300 -3031.7603 -3031.7603 -2.2869703e-07 -3.4986244e-07 -4.5855464e-07 1.2232599e-07 -3031.7603 0 990375 -3031.7603 -3031.7603 9.5976285e-09 4.4991064e-08 6.3666603e-08 -7.9864782e-08 -3031.7603 0 Loop time of 3.91891 on 1 procs for 1214 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 = -3031.66769537 -3031.76032462 -3031.76032462 Force two-norm initial, final = 21.4805 1.26275e-10 Force max component initial, final = 18.079 7.57067e-11 Final line search alpha, max atom move = 1 7.57067e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9625 | 2.9625 | 2.9625 | 0.0 | 75.60 Neigh | 0.47973 | 0.47973 | 0.47973 | 0.0 | 12.24 Comm | 0.15791 | 0.15791 | 0.15791 | 0.0 | 4.03 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.04 Other | | 0.3171 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 990375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990375 -3032.3308 -3032.3308 -2949.3722 -8968.7964 8047.8558 -7927.1761 -3032.3308 0 990400 -3032.3469 -3032.3469 408.8803 299.53524 483.09485 444.01082 -3032.3469 0 990500 -3032.3484 -3032.3484 9.9415337 20.119185 18.436629 -8.7312123 -3032.3484 0 990600 -3032.3485 -3032.3485 2.3450196 -11.473638 31.945383 -13.436686 -3032.3485 0 990700 -3032.3485 -3032.3485 5.3371937 10.929207 -2.7332878 7.8156613 -3032.3485 0 990800 -3032.3485 -3032.3485 0.65844957 0.31550481 1.1726635 0.48718042 -3032.3485 0 990900 -3032.3485 -3032.3485 0.010545908 0.037619422 -0.073285909 0.06730421 -3032.3485 0 990972 -3032.3485 -3032.3485 0.0037395455 0.002506022 0.0055797617 0.003132853 -3032.3485 0 Loop time of 1.66489 on 1 procs for 597 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 = -3032.330816 -3032.34846391 -3032.34846391 Force two-norm initial, final = 13.8851 1.05729e-05 Force max component initial, final = 8.49853 5.28513e-06 Final line search alpha, max atom move = 1 5.28513e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 68.57 Neigh | 0.33697 | 0.33697 | 0.33697 | 0.0 | 20.24 Comm | 0.05381 | 0.05381 | 0.05381 | 0.0 | 3.23 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.04 Other | | 0.1317 | | | 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: 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 = 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 : 990972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990972 -3032.1633 -3032.1633 959.33016 -8941.8915 9274.2378 2545.6442 -3032.1633 0 991000 -3032.1671 -3032.1671 -250.37313 -318.95691 -92.949961 -339.21252 -3032.1671 0 991100 -3032.1672 -3032.1672 6.4551761 10.21686 -15.864697 25.013365 -3032.1672 0 991200 -3032.1672 -3032.1672 0.57998962 -4.5341476 -2.2284745 8.5025909 -3032.1672 0 991300 -3032.1672 -3032.1672 1.9119953 2.7614709 2.4368649 0.53765019 -3032.1672 0 991400 -3032.1672 -3032.1672 -0.056076908 -0.87861086 0.089009767 0.62137037 -3032.1672 0 991500 -3032.1672 -3032.1672 0.0010235362 0.0011421406 0.0022966286 -0.00036816051 -3032.1672 0 991600 -3032.1672 -3032.1672 0.00012044999 0.00010531686 9.9577459e-05 0.00015645566 -3032.1672 0 991700 -3032.1672 -3032.1672 -2.9242624e-07 -1.5287583e-06 2.5273682e-06 -1.8758886e-06 -3032.1672 0 991733 -3032.1672 -3032.1672 6.6069905e-08 1.4599119e-07 9.7396189e-07 -9.2174337e-07 -3032.1672 0 Loop time of 2.10572 on 1 procs for 761 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 = -3032.16332246 -3032.16719514 -3032.16719514 Force two-norm initial, final = 12.467 1.46104e-09 Force max component initial, final = 8.78693 9.22574e-10 Final line search alpha, max atom move = 1 9.22574e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 70.40 Neigh | 0.33461 | 0.33461 | 0.33461 | 0.0 | 15.89 Comm | 0.07444 | 0.07444 | 0.07444 | 0.0 | 3.54 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.04 Other | | 0.2131 | | | 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: 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 = 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 : 991733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991733 -3031.4199 -3031.4199 3885.0863 -8156.3857 9559.8184 10251.826 -3031.4199 0 991800 -3031.4451 -3031.4451 -280.65739 -182.87655 -393.17936 -265.91625 -3031.4451 0 991900 -3031.446 -3031.446 -42.095813 -32.47039 -66.473396 -27.343654 -3031.446 0 992000 -3031.446 -3031.446 -10.815673 -2.9668187 -18.971854 -10.508347 -3031.446 0 992100 -3031.446 -3031.446 0.90249639 1.943653 0.09770225 0.66613395 -3031.446 0 992200 -3031.446 -3031.446 -0.00058310605 -0.012790059 -0.0035627357 0.014603477 -3031.446 0 992264 -3031.446 -3031.446 0.022029841 0.031843503 0.017996975 0.016249046 -3031.446 0 Loop time of 1.66188 on 1 procs for 531 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 = -3031.41990436 -3031.44599635 -3031.44599635 Force two-norm initial, final = 15.6907 3.8156e-05 Force max component initial, final = 9.7135 3.01837e-05 Final line search alpha, max atom move = 1 3.01837e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1219 | 1.1219 | 1.1219 | 0.0 | 67.51 Neigh | 0.37672 | 0.37672 | 0.37672 | 0.0 | 22.67 Comm | 0.058084 | 0.058084 | 0.058084 | 0.0 | 3.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.04 Other | | 0.1044 | | | 6.28 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: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992264 -3030.4113 -3030.4113 5657.8674 -6604.6678 9046.3351 14531.935 -3030.4113 0 992300 -3030.4551 -3030.4551 2047.5525 2374.4325 619.92281 3148.3022 -3030.4551 0 992400 -3030.4589 -3030.4589 78.197727 -54.872207 9.8595893 279.6058 -3030.4589 0 992500 -3030.459 -3030.459 -8.0837807 1.040229 0.83616732 -26.127738 -3030.459 0 992600 -3030.459 -3030.459 -1.1332491 -15.982634 9.1424979 3.4403889 -3030.459 0 992699 -3030.459 -3030.459 -0.045201313 -0.1091598 0.41593686 -0.442381 -3030.459 0 Loop time of 1.08686 on 1 procs for 435 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 = -3030.41127992 -3030.45901631 -3030.45901631 Force two-norm initial, final = 17.9388 0.000638939 Force max component initial, final = 13.7709 0.000419192 Final line search alpha, max atom move = 1 0.000419192 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70819 | 0.70819 | 0.70819 | 0.0 | 65.16 Neigh | 0.24199 | 0.24199 | 0.24199 | 0.0 | 22.26 Comm | 0.067539 | 0.067539 | 0.067539 | 0.0 | 6.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.04 Other | | 0.06857 | | | 6.31 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: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 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 : 992699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992699 -3029.3777 -3029.3777 6117.6649 -5391.4248 7986.9455 15757.474 -3029.3777 0 992700 -3029.3812 -3029.3812 -4400.49 -6472.1909 -2994.1005 -3735.1785 -3029.3812 0 992800 -3029.4293 -3029.4293 -464.63641 -287.51797 -820.09003 -286.30123 -3029.4293 0 992900 -3029.4302 -3029.4302 6.2673123 17.802229 7.3999009 -6.4001928 -3029.4302 0 993000 -3029.4302 -3029.4302 3.6724944 -16.332242 31.212276 -3.8625501 -3029.4302 0 993100 -3029.4302 -3029.4302 -10.969584 -29.848474 -13.866246 10.805968 -3029.4302 0 993200 -3029.4302 -3029.4302 -0.95165327 -0.052276465 -2.1110347 -0.69164869 -3029.4302 0 993300 -3029.4302 -3029.4302 -0.014514533 -0.025563762 0.025427641 -0.043407477 -3029.4302 0 993400 -3029.4302 -3029.4302 -0.026571695 0.00283546 -0.070031928 -0.012518618 -3029.4302 0 993500 -3029.4302 -3029.4302 -5.0703472e-06 2.0202324e-05 9.379775e-06 -4.4793141e-05 -3029.4302 0 993600 -3029.4302 -3029.4302 -8.6422344e-06 -1.2123534e-05 1.6870295e-05 -3.0673464e-05 -3029.4302 0 993700 -3029.4302 -3029.4302 1.0395147e-07 1.8253125e-07 9.2226765e-08 3.7096409e-08 -3029.4302 0 993714 -3029.4302 -3029.4302 1.010214e-07 7.3377744e-08 8.2697502e-08 1.4698894e-07 -3029.4302 0 Loop time of 2.62008 on 1 procs for 1015 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 = -3029.3776633 -3029.43019788 -3029.43019788 Force two-norm initial, final = 18.1128 2.2511e-10 Force max component initial, final = 14.9355 1.39314e-10 Final line search alpha, max atom move = 1 1.39314e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8485 | 1.8485 | 1.8485 | 0.0 | 70.55 Neigh | 0.46227 | 0.46227 | 0.46227 | 0.0 | 17.64 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 4.34 Output | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.05 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.04 Other | | 0.1932 | | | 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: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 231 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 : 993714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993714 -3028.4623 -3028.4623 5256.3888 -4304.6784 6313.5441 13760.301 -3028.4623 0 993800 -3028.5035 -3028.5035 -63.099783 -217.74557 -288.57345 317.01967 -3028.5035 0 993900 -3028.504 -3028.504 5.5715727 119.41708 -107.59612 4.8937529 -3028.504 0 994000 -3028.5041 -3028.5041 2.5935174 6.3458283 -10.371487 11.806211 -3028.5041 0 994100 -3028.5041 -3028.5041 2.4729562 -3.2915448 8.1617615 2.548652 -3028.5041 0 994200 -3028.5041 -3028.5041 0.57649035 1.4642709 0.53465061 -0.26945049 -3028.5041 0 994300 -3028.5041 -3028.5041 0.027639601 -0.45063829 0.26814276 0.26541434 -3028.5041 0 994400 -3028.5041 -3028.5041 0.022116613 0.031739631 -0.013061146 0.047671355 -3028.5041 0 994500 -3028.5041 -3028.5041 -0.00058347616 0.0011363735 0.0026919955 -0.0055787974 -3028.5041 0 994600 -3028.5041 -3028.5041 -0.00059768749 -0.00030998763 -0.00020722465 -0.0012758502 -3028.5041 0 994678 -3028.5041 -3028.5041 -4.6259482e-06 -2.7488393e-05 1.182057e-05 1.7899782e-06 -3028.5041 0 Loop time of 1.84721 on 1 procs for 964 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 = -3028.46225979 -3028.50408715 -3028.50408715 Force two-norm initial, final = 15.4923 2.90034e-08 Force max component initial, final = 13.0456 2.60688e-08 Final line search alpha, max atom move = 1 2.60688e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 70.51 Neigh | 0.31894 | 0.31894 | 0.31894 | 0.0 | 17.27 Comm | 0.07715 | 0.07715 | 0.07715 | 0.0 | 4.18 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.06 Other | | 0.1473 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59917 ave 59917 max 59917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59917 Ave neighs/atom = 516.526 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 : 994678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994678 -3027.7403 -3027.7403 4197.908 -3077.578 4689.2369 10982.065 -3027.7403 0 994700 -3027.7643 -3027.7643 300.65172 83.929247 398.16818 419.85773 -3027.7643 0 994800 -3027.7668 -3027.7668 3.3338604 33.193775 52.951027 -76.143221 -3027.7668 0 994900 -3027.7669 -3027.7669 -11.879126 -37.014569 -5.6622607 7.0394511 -3027.7669 0 995000 -3027.7669 -3027.7669 2.6960017 2.4559756 1.9671949 3.6648347 -3027.7669 0 995100 -3027.7669 -3027.7669 0.97135341 2.0654832 6.518337 -5.6697599 -3027.7669 0 995200 -3027.7669 -3027.7669 -0.53579767 -0.075159106 -0.78197958 -0.75025433 -3027.7669 0 995300 -3027.7669 -3027.7669 0.00046555583 -0.0012830797 0.0026141196 6.5627594e-05 -3027.7669 0 995400 -3027.7669 -3027.7669 -1.2121859e-05 0.00019776783 0.00010425081 -0.00033838422 -3027.7669 0 995500 -3027.7669 -3027.7669 9.0915038e-07 1.6939511e-07 1.2099037e-06 1.3481524e-06 -3027.7669 0 995600 -3027.7669 -3027.7669 5.5558768e-08 1.2712349e-07 6.6669433e-08 -2.7116619e-08 -3027.7669 0 995601 -3027.7669 -3027.7669 8.3639119e-09 -2.7331491e-08 1.6938284e-08 3.5484942e-08 -3027.7669 0 Loop time of 2.53422 on 1 procs for 923 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 = -3027.74033352 -3027.76685735 -3027.76685735 Force two-norm initial, final = 12.1499 7.70563e-11 Force max component initial, final = 10.4138 3.36479e-11 Final line search alpha, max atom move = 1 3.36479e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8363 | 1.8363 | 1.8363 | 0.0 | 72.46 Neigh | 0.2467 | 0.2467 | 0.2467 | 0.0 | 9.73 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 4.01 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.3483 | | | 13.74 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: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 995601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995601 -3027.255 -3027.255 2837.1867 -1886.7459 2981.227 7417.079 -3027.255 0 995700 -3027.2672 -3027.2672 -75.752668 -59.821816 -123.36126 -44.074927 -3027.2672 0 995800 -3027.2673 -3027.2673 -23.230237 -34.544037 -2.2751847 -32.87149 -3027.2673 0 995900 -3027.2673 -3027.2673 8.3527642 10.015365 3.0197167 12.023211 -3027.2673 0 996000 -3027.2673 -3027.2673 -0.31885119 -0.10199996 -0.62609063 -0.22846299 -3027.2673 0 996100 -3027.2673 -3027.2673 -0.078130824 -0.072794589 -0.098058806 -0.063539076 -3027.2673 0 996200 -3027.2673 -3027.2673 -0.12079116 -0.21984196 -0.020060531 -0.122471 -3027.2673 0 996300 -3027.2673 -3027.2673 -0.12107912 -0.18509048 -0.025556295 -0.15259057 -3027.2673 0 996400 -3027.2673 -3027.2673 -0.004973105 -0.0045712385 -0.0057974095 -0.0045506669 -3027.2673 0 996482 -3027.2673 -3027.2673 -5.6304299e-05 -0.00050234888 0.00031269327 2.0742714e-05 -3027.2673 0 Loop time of 2.49122 on 1 procs for 881 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 = -3027.25503212 -3027.26726869 -3027.26726869 Force two-norm initial, final = 8.10121 1.11857e-06 Force max component initial, final = 7.03449 4.7651e-07 Final line search alpha, max atom move = 1 4.7651e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8702 | 1.8702 | 1.8702 | 0.0 | 75.07 Neigh | 0.29426 | 0.29426 | 0.29426 | 0.0 | 11.81 Comm | 0.13975 | 0.13975 | 0.13975 | 0.0 | 5.61 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.04 Other | | 0.1858 | | | 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: 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 = 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 : 996482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996482 -3027.0265 -3027.0265 1276.2745 -1006.7434 1355.005 3480.562 -3027.0265 0 996500 -3027.0289 -3027.0289 117.42693 -103.6394 -170.16806 626.08824 -3027.0289 0 996600 -3027.0293 -3027.0293 11.39206 113.37201 -64.971837 -14.223989 -3027.0293 0 996700 -3027.0293 -3027.0293 -6.4519225 -10.243309 -11.622789 2.5103307 -3027.0293 0 996800 -3027.0293 -3027.0293 0.27792544 0.60238007 0.15484883 0.076547409 -3027.0293 0 996900 -3027.0293 -3027.0293 -0.031622014 -0.060462704 0.01001859 -0.044421929 -3027.0293 0 997000 -3027.0293 -3027.0293 -0.00023525956 -0.001042679 0.00073079963 -0.00039389933 -3027.0293 0 997100 -3027.0293 -3027.0293 -7.0958973e-05 9.0855409e-05 -0.00034156116 3.7828835e-05 -3027.0293 0 997200 -3027.0293 -3027.0293 -2.6116685e-07 -9.144235e-07 -1.1612379e-06 1.2921609e-06 -3027.0293 0 997300 -3027.0293 -3027.0293 -7.8526742e-09 -1.2181918e-08 -9.5375902e-09 -1.838514e-09 -3027.0293 0 Loop time of 1.56849 on 1 procs for 818 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 = -3027.02652594 -3027.02931255 -3027.02931255 Force two-norm initial, final = 3.81887 3.56772e-11 Force max component initial, final = 3.30141 1.15557e-11 Final line search alpha, max atom move = 1 1.15557e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2844 | 1.2844 | 1.2844 | 0.0 | 81.89 Neigh | 0.10044 | 0.10044 | 0.10044 | 0.0 | 6.40 Comm | 0.050161 | 0.050161 | 0.050161 | 0.0 | 3.20 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1323 | | | 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: 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 = 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 : 997300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997300 -3027.062 -3027.062 -207.38768 5.2621245 -180.17403 -447.25113 -3027.062 0 997400 -3027.062 -3027.062 -4.6670368 -16.968925 -1.6053437 4.5731583 -3027.062 0 997500 -3027.062 -3027.062 -0.1996415 0.57121343 -0.47319475 -0.69694317 -3027.062 0 997600 -3027.062 -3027.062 0.32320236 0.71396771 0.35525402 -0.099614662 -3027.062 0 997700 -3027.062 -3027.062 -0.20118486 -0.23960807 0.15923926 -0.52318576 -3027.062 0 997800 -3027.062 -3027.062 -0.0031450646 -0.020078606 0.011556482 -0.0009130705 -3027.062 0 997900 -3027.062 -3027.062 -1.6305907e-05 1.7127408e-05 -9.6234743e-05 3.0189613e-05 -3027.062 0 997925 -3027.062 -3027.062 4.2256571e-05 -1.4446758e-05 0.00010956603 3.1650439e-05 -3027.062 0 Loop time of 1.21207 on 1 procs for 625 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 = -3027.06197724 -3027.06201648 -3027.06201648 Force two-norm initial, final = 0.472568 1.28087e-07 Force max component initial, final = 0.424253 1.03931e-07 Final line search alpha, max atom move = 1 1.03931e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98132 | 0.98132 | 0.98132 | 0.0 | 80.96 Neigh | 0.069541 | 0.069541 | 0.069541 | 0.0 | 5.74 Comm | 0.036593 | 0.036593 | 0.036593 | 0.0 | 3.02 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.1238 | | | 10.21 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: 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 = 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 : 997925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997925 -3027.3587 -3027.3587 -1595.9909 1094.2697 -1646.6902 -4235.5521 -3027.3587 0 998000 -3027.3627 -3027.3627 39.162766 45.383271 39.266856 32.83817 -3027.3627 0 998100 -3027.3628 -3027.3628 22.461147 39.854239 2.7380312 24.79117 -3027.3628 0 998200 -3027.3628 -3027.3628 -0.50897407 -0.30912045 -0.47290986 -0.7448919 -3027.3628 0 998300 -3027.3628 -3027.3628 0.25416168 0.66573505 0.16554986 -0.068799867 -3027.3628 0 998400 -3027.3628 -3027.3628 0.060485915 0.098434015 -0.014546716 0.097570447 -3027.3628 0 998455 -3027.3628 -3027.3628 -0.1223764 -0.16559699 0.067058769 -0.26859099 -3027.3628 0 Loop time of 1.21107 on 1 procs for 530 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 = -3027.35865862 -3027.36279625 -3027.36279625 Force two-norm initial, final = 4.6096 0.000330032 Force max component initial, final = 4.01773 0.000254781 Final line search alpha, max atom move = 1 0.000254781 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86598 | 0.86598 | 0.86598 | 0.0 | 71.51 Neigh | 0.17464 | 0.17464 | 0.17464 | 0.0 | 14.42 Comm | 0.040016 | 0.040016 | 0.040016 | 0.0 | 3.30 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.1297 | | | 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: 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 = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998455 -3027.9084 -3027.9084 -3041.7086 2051.6837 -3187.6947 -7989.1147 -3027.9084 0 998500 -3027.9222 -3027.9222 -382.85316 -775.03822 147.46315 -520.98441 -3027.9222 0 998600 -3027.9229 -3027.9229 49.608149 32.845156 57.100819 58.878472 -3027.9229 0 998700 -3027.9229 -3027.9229 7.1515493 7.6624991 5.4820777 8.3100711 -3027.9229 0 998800 -3027.9229 -3027.9229 -42.767923 -25.223271 -93.547684 -9.5328131 -3027.9229 0 998900 -3027.9229 -3027.9229 0.23893012 0.31041596 0.20432697 0.20204744 -3027.9229 0 999000 -3027.9229 -3027.9229 0.058611439 -0.04134652 0.30947869 -0.092297855 -3027.9229 0 999100 -3027.9229 -3027.9229 0.031694781 0.10511355 0.02205888 -0.032088083 -3027.9229 0 999169 -3027.9229 -3027.9229 -0.0080518514 -0.0055882433 -0.008289297 -0.010278014 -3027.9229 0 Loop time of 1.82661 on 1 procs for 714 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 = -3027.90842397 -3027.9229431 -3027.9229431 Force two-norm initial, final = 8.70548 1.37905e-05 Force max component initial, final = 7.57773 9.74897e-06 Final line search alpha, max atom move = 1 9.74897e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3646 | 1.3646 | 1.3646 | 0.0 | 74.71 Neigh | 0.2627 | 0.2627 | 0.2627 | 0.0 | 14.38 Comm | 0.05454 | 0.05454 | 0.05454 | 0.0 | 2.99 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.05 Other | | 0.1437 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 164 Dangerous builds = 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 : 999169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999169 -3028.686 -3028.686 -4043.254 3223.3475 -4551.5302 -10801.579 -3028.686 0 999200 -3028.7124 -3028.7124 -672.39318 -1796.4257 703.13002 -923.88385 -3028.7124 0 999300 -3028.7141 -3028.7141 30.354842 147.27008 -28.728698 -27.476852 -3028.7141 0 999400 -3028.7141 -3028.7141 5.0010981 23.82665 4.5338819 -13.357237 -3028.7141 0 999500 -3028.7141 -3028.7141 -1.575804 -0.97175522 -7.7538292 3.9981725 -3028.7141 0 999600 -3028.7141 -3028.7141 -0.2768035 -0.24811539 -0.39346277 -0.18883234 -3028.7141 0 999700 -3028.7141 -3028.7141 -0.0040215531 0.024455597 -0.0061318405 -0.030388415 -3028.7141 0 999800 -3028.7141 -3028.7141 -7.315408e-05 -0.0025673234 0.011782888 -0.0094350264 -3028.7141 0 999900 -3028.7141 -3028.7141 -0.00089337379 -0.00099773625 -0.0010008412 -0.00068154396 -3028.7141 0 1000000 -3028.7141 -3028.7141 -4.8596551e-07 4.9952211e-07 -1.562476e-06 -3.9494264e-07 -3028.7141 0 1000087 -3028.7141 -3028.7141 -1.9228156e-08 2.2959987e-08 -1.9937204e-09 -7.8650735e-08 -3028.7141 0 Loop time of 2.73927 on 1 procs for 918 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 = -3028.68597631 -3028.71413328 -3028.71413328 Force two-norm initial, final = 11.9785 9.23585e-11 Force max component initial, final = 10.244 7.45936e-11 Final line search alpha, max atom move = 1 7.45936e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1061 | 2.1061 | 2.1061 | 0.0 | 76.89 Neigh | 0.25286 | 0.25286 | 0.25286 | 0.0 | 9.23 Comm | 0.13186 | 0.13186 | 0.13186 | 0.0 | 4.81 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.04 Other | | 0.247 | | | 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: 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 = 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 : 1000087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000087 -3029.6379 -3029.6379 -4933.8675 4184.9527 -5943.1219 -13043.433 -3029.6379 0 1000100 -3029.672 -3029.672 399.64958 -80.952217 632.53728 647.36369 -3029.672 0 1000200 -3029.6796 -3029.6796 -47.650696 -84.133353 -102.76121 43.94248 -3029.6796 0 1000300 -3029.6797 -3029.6797 -3.3382048 14.127405 -7.3916401 -16.750379 -3029.6797 0 1000400 -3029.6797 -3029.6797 -1.219419 7.9555899 -0.024637793 -11.589209 -3029.6797 0 1000500 -3029.6797 -3029.6797 0.17829082 -0.12146116 1.2827343 -0.62640073 -3029.6797 0 1000600 -3029.6797 -3029.6797 -0.44520904 0.14399711 -0.61066753 -0.86895672 -3029.6797 0 1000653 -3029.6797 -3029.6797 0.22022158 0.56341897 0.030587676 0.066658108 -3029.6797 0 Loop time of 1.46281 on 1 procs for 566 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 = -3029.63786171 -3029.67969665 -3029.67969665 Force two-norm initial, final = 14.697 0.000730581 Force max component initial, final = 12.368 0.000534071 Final line search alpha, max atom move = 1 0.000534071 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94258 | 0.94258 | 0.94258 | 0.0 | 64.44 Neigh | 0.34854 | 0.34854 | 0.34854 | 0.0 | 23.83 Comm | 0.055824 | 0.055824 | 0.055824 | 0.0 | 3.82 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.05 Other | | 0.115 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1000653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000653 -3030.6736 -3030.6736 -5475.0996 5244.9399 -7249.1066 -14421.132 -3030.6736 0 1000700 -3030.7211 -3030.7211 115.20875 613.26089 195.39441 -463.02905 -3030.7211 0 1000800 -3030.7232 -3030.7232 0.70740333 -60.6442 155.95454 -93.188131 -3030.7232 0 1000900 -3030.7232 -3030.7232 -46.73472 11.999454 -34.847912 -117.3557 -3030.7232 0 1001000 -3030.7232 -3030.7232 -0.88749154 2.0830066 -3.0201609 -1.7253204 -3030.7232 0 1001100 -3030.7232 -3030.7232 -3.9672196 1.4608338 -6.8180246 -6.544468 -3030.7232 0 1001200 -3030.7232 -3030.7232 -0.16513483 -1.0258302 -0.021421907 0.5518476 -3030.7232 0 1001300 -3030.7232 -3030.7232 0.53430551 1.592748 -1.4502721 1.4604406 -3030.7232 0 1001400 -3030.7232 -3030.7232 -0.19880792 -0.40361094 -0.12500403 -0.067808783 -3030.7232 0 1001500 -3030.7232 -3030.7232 -0.016613487 0.046483486 -0.07303018 -0.023293767 -3030.7232 0 1001600 -3030.7232 -3030.7232 -7.662031e-05 -0.00062436592 0.00011322005 0.00028128494 -3030.7232 0 1001700 -3030.7232 -3030.7232 -3.2567711e-06 -1.2166261e-05 9.5289737e-06 -7.1330264e-06 -3030.7232 0 1001800 -3030.7232 -3030.7232 -5.9741346e-08 -2.1465433e-07 3.2548742e-07 -2.9005713e-07 -3030.7232 0 1001846 -3030.7232 -3030.7232 -1.4791947e-07 -1.6449303e-08 -3.1862275e-07 -1.0868637e-07 -3030.7232 0 Loop time of 3.26975 on 1 procs for 1193 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 = -3030.67363322 -3030.7232036 -3030.7232036 Force two-norm initial, final = 16.6393 4.33733e-10 Force max component initial, final = 13.6715 3.02023e-10 Final line search alpha, max atom move = 1 3.02023e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5421 | 2.5421 | 2.5421 | 0.0 | 77.75 Neigh | 0.23491 | 0.23491 | 0.23491 | 0.0 | 7.18 Comm | 0.18863 | 0.18863 | 0.18863 | 0.0 | 5.77 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.01 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.05 Other | | 0.3023 | | | 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: 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 = 191 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 : 1001846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001846 -3031.6402 -3031.6402 -4867.9881 6493.4243 -8355.1026 -12742.286 -3031.6402 0 1001900 -3031.6803 -3031.6803 266.59009 445.32771 77.7498 276.69277 -3031.6803 0 1002000 -3031.6819 -3031.6819 -115.7079 29.566434 -214.09906 -162.59107 -3031.6819 0 1002100 -3031.6819 -3031.6819 -9.1560737 -30.209318 -15.204755 17.945853 -3031.6819 0 1002200 -3031.6819 -3031.6819 14.471893 8.061044 -0.72595953 36.080595 -3031.6819 0 1002300 -3031.6819 -3031.6819 0.44074256 3.3745232 -1.4089268 -0.64336871 -3031.6819 0 1002400 -3031.6819 -3031.6819 -0.4699721 0.35228497 0.22379854 -1.9859998 -3031.6819 0 1002500 -3031.6819 -3031.6819 -0.065259206 1.6558193 0.085185324 -1.9367822 -3031.6819 0 1002600 -3031.6819 -3031.6819 -0.14812576 -0.045615991 -0.24882249 -0.1499388 -3031.6819 0 1002700 -3031.6819 -3031.6819 -0.079098856 0.091072898 -0.18561839 -0.14275107 -3031.6819 0 1002800 -3031.6819 -3031.6819 -0.083694037 0.055373205 -0.12426532 -0.18219 -3031.6819 0 1002900 -3031.6819 -3031.6819 -0.0013230558 -0.0010425239 -0.0051885237 0.0022618802 -3031.6819 0 1003000 -3031.6819 -3031.6819 6.8479813e-05 0.00043268167 0.00031828389 -0.00054552612 -3031.6819 0 1003100 -3031.6819 -3031.6819 -3.873894e-09 -1.2721347e-07 1.5894597e-08 9.9697188e-08 -3031.6819 0 1003146 -3031.6819 -3031.6819 7.274189e-07 1.1603689e-06 1.8546876e-07 8.3641908e-07 -3031.6819 0 Loop time of 3.18093 on 1 procs for 1300 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 = -3031.64022481 -3031.6819464 -3031.6819464 Force two-norm initial, final = 16.1761 1.37144e-09 Force max component initial, final = 12.0771 1.09934e-09 Final line search alpha, max atom move = 1 1.09934e-09 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3563 | 2.3563 | 2.3563 | 0.0 | 74.08 Neigh | 0.42021 | 0.42021 | 0.42021 | 0.0 | 13.21 Comm | 0.16383 | 0.16383 | 0.16383 | 0.0 | 5.15 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.05 Other | | 0.2387 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 240 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003146 -3032.3005 -3032.3005 -3219.1633 7885.6933 -9013.38 -8529.8034 -3032.3005 0 1003200 -3032.3199 -3032.3199 -1431.3167 -1094.3209 -1640.339 -1559.2901 -3032.3199 0 1003300 -3032.3205 -3032.3205 16.422538 17.009961 22.676839 9.5808137 -3032.3205 0 1003400 -3032.3205 -3032.3205 1.3559659 1.9406393 -1.5917299 3.7189882 -3032.3205 0 1003500 -3032.3205 -3032.3205 -1.6097012 -3.3074859 -2.5724742 1.0508566 -3032.3205 0 1003600 -3032.3205 -3032.3205 0.086265546 -0.033645072 -0.3556766 0.64811831 -3032.3205 0 1003700 -3032.3205 -3032.3205 0.042704585 0.18876962 -0.13679628 0.076140412 -3032.3205 0 1003800 -3032.3205 -3032.3205 -0.034166816 -0.35059071 0.07484965 0.17324062 -3032.3205 0 1003857 -3032.3205 -3032.3205 0.027178196 0.023503092 0.090041419 -0.032009923 -3032.3205 0 Loop time of 2.3085 on 1 procs for 711 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 = -3032.30046285 -3032.32047491 -3032.32047491 Force two-norm initial, final = 14.1788 0.000155155 Force max component initial, final = 8.54118 8.53326e-05 Final line search alpha, max atom move = 1 8.53326e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6154 | 1.6154 | 1.6154 | 0.0 | 69.97 Neigh | 0.3967 | 0.3967 | 0.3967 | 0.0 | 17.18 Comm | 0.097172 | 0.097172 | 0.097172 | 0.0 | 4.21 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.04 Other | | 0.1982 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 192 Dangerous builds = 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 : 1003857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003857 -3032.3634 -3032.3634 -220.74323 8979.1367 -9050.7773 -590.58917 -3032.3634 0 1003900 -3032.3658 -3032.3658 -36.944493 -22.485367 -95.775866 7.4277551 -3032.3658 0 1004000 -3032.3658 -3032.3658 -0.7072608 -0.32981744 -1.6150842 -0.17688071 -3032.3658 0 1004097 -3032.3658 -3032.3658 -0.12830698 0.046996774 -0.17861155 -0.25330617 -3032.3658 0 Loop time of 0.711636 on 1 procs for 240 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 = -3032.36340944 -3032.36583556 -3032.36583556 Force two-norm initial, final = 12.094 0.000569524 Force max component initial, final = 8.57552 0.000240006 Final line search alpha, max atom move = 1 0.000240006 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50552 | 0.50552 | 0.50552 | 0.0 | 71.04 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 15.83 Comm | 0.033641 | 0.033641 | 0.033641 | 0.0 | 4.73 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.05 Other | | 0.05948 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 78 Dangerous builds = 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 : 1004097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004097 -3031.583 -3031.583 4029.4234 9520.9035 -8271.6717 10839.038 -3031.583 0 1004100 -3031.5882 -3031.5882 1834.3846 -1536.1306 -1923.4029 8962.6873 -3031.5882 0 1004200 -3031.6118 -3031.6118 4.67504 259.12727 -12.680995 -232.42116 -3031.6118 0 1004300 -3031.6119 -3031.6119 -9.61808 -3.6443177 -15.782253 -9.4276689 -3031.6119 0 1004400 -3031.6119 -3031.6119 -4.450955 -0.67180224 -3.5800875 -9.1009753 -3031.6119 0 1004500 -3031.6119 -3031.6119 -3.3602575 -5.8526947 -2.9228669 -1.3052108 -3031.6119 0 1004600 -3031.6119 -3031.6119 -0.019615159 -0.9063895 0.17522515 0.67231887 -3031.6119 0 1004700 -3031.6119 -3031.6119 0.010177205 0.31247517 -0.5819248 0.29998124 -3031.6119 0 1004800 -3031.6119 -3031.6119 -0.60408469 0.018279034 -0.75787978 -1.0726533 -3031.6119 0 1004900 -3031.6119 -3031.6119 0.14704871 0.38075585 0.10339345 -0.043003183 -3031.6119 0 1004987 -3031.6119 -3031.6119 -0.031288492 0.025770286 -0.00034000432 -0.11929576 -3031.6119 0 Loop time of 3.27083 on 1 procs for 890 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 = -3031.58295699 -3031.61194401 -3031.61194401 Force two-norm initial, final = 16.1103 0.000119142 Force max component initial, final = 10.2698 0.000113024 Final line search alpha, max atom move = 1 0.000113024 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3833 | 2.3833 | 2.3833 | 0.0 | 72.86 Neigh | 0.42544 | 0.42544 | 0.42544 | 0.0 | 13.01 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 3.60 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.03 Other | | 0.3429 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 186 Dangerous builds = 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 : 1004987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004987 -3029.9182 -3029.9182 8762.6618 9212.6721 -6726.0587 23801.372 -3029.9182 0 1005000 -3030.0181 -3030.0181 -2728.3778 -3003.0696 -885.64603 -4296.4179 -3030.0181 0 1005100 -3030.0412 -3030.0412 329.33858 383.77074 474.18146 130.06355 -3030.0412 0 1005200 -3030.0417 -3030.0417 14.542576 13.718473 31.777196 -1.8679412 -3030.0417 0 1005300 -3030.0417 -3030.0417 41.537503 13.744138 48.942175 61.926197 -3030.0417 0 1005400 -3030.0417 -3030.0417 10.143004 2.877759 7.4491302 20.102122 -3030.0417 0 1005500 -3030.0417 -3030.0417 -1.0266731 -0.61484872 0.22567273 -2.6908432 -3030.0417 0 1005600 -3030.0417 -3030.0417 1.0174123 -2.023616 0.40968869 4.6661643 -3030.0417 0 1005700 -3030.0417 -3030.0417 -0.031268008 0.061327657 -0.23362909 0.078497407 -3030.0417 0 1005800 -3030.0417 -3030.0417 -0.0084360846 0.42043076 0.01908501 -0.46482403 -3030.0417 0 1005900 -3030.0417 -3030.0417 0.00075807356 0.021850043 -0.0065740395 -0.013001783 -3030.0417 0 1005916 -3030.0417 -3030.0417 0.0011116319 0.00089400679 0.0019236285 0.00051726051 -3030.0417 0 Loop time of 3.1812 on 1 procs for 929 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 = -3029.91824613 -3030.041707 -3030.041707 Force two-norm initial, final = 26.0646 3.46885e-06 Force max component initial, final = 22.5547 1.82385e-06 Final line search alpha, max atom move = 1 1.82385e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2165 | 2.2165 | 2.2165 | 0.0 | 69.68 Neigh | 0.49923 | 0.49923 | 0.49923 | 0.0 | 15.69 Comm | 0.1219 | 0.1219 | 0.1219 | 0.0 | 3.83 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.04 Other | | 0.3422 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 244 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 : 1005916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005916 -3027.5963 -3027.5963 12621.48 7666.7709 -4956.6365 35154.307 -3027.5963 0 1006000 -3027.841 -3027.841 -1629.7522 -293.12173 -1700.7096 -2895.4253 -3027.841 0 1006100 -3027.8478 -3027.8478 -266.60876 -196.41024 -359.0618 -244.35423 -3027.8478 0 1006200 -3027.8479 -3027.8479 25.182483 -3.8877717 48.737867 30.697355 -3027.8479 0 1006300 -3027.848 -3027.848 -17.448839 -13.249067 -15.668073 -23.429378 -3027.848 0 1006400 -3027.848 -3027.848 -2.1007137 -1.7676869 -3.4311718 -1.1032824 -3027.848 0 1006500 -3027.848 -3027.848 0.67283599 0.18025852 1.8123975 0.025851946 -3027.848 0 1006600 -3027.848 -3027.848 0.017050823 -0.076387635 0.26744225 -0.13990214 -3027.848 0 1006700 -3027.848 -3027.848 -0.005345265 -0.0051768445 -0.0027335107 -0.0081254399 -3027.848 0 1006800 -3027.848 -3027.848 -0.0002227066 -0.00027430819 -0.0002392334 -0.00015457823 -3027.848 0 1006900 -3027.848 -3027.848 -3.8885078e-05 -4.9714593e-06 -2.6639843e-05 -8.5043931e-05 -3027.848 0 1006967 -3027.848 -3027.848 4.4233198e-06 1.5320271e-05 -8.718689e-06 6.6683777e-06 -3027.848 0 Loop time of 2.71582 on 1 procs for 1051 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 = -3027.59634739 -3027.84796049 -3027.84796049 Force two-norm initial, final = 36.0592 1.79032e-08 Force max component initial, final = 33.3239 1.45298e-08 Final line search alpha, max atom move = 1 1.45298e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 74.73 Neigh | 0.3902 | 0.3902 | 0.3902 | 0.0 | 14.37 Comm | 0.088411 | 0.088411 | 0.088411 | 0.0 | 3.26 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.05 Other | | 0.2062 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 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 : 1006967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006967 -3024.9766 -3024.9766 14935.333 5569.0898 -3279.8458 42516.755 -3024.9766 0 1007000 -3025.3016 -3025.3016 -458.50421 -897.89561 -535.3963 57.779267 -3025.3016 0 1007100 -3025.3223 -3025.3223 -161.42465 -237.96996 -349.07127 102.76728 -3025.3223 0 1007200 -3025.3234 -3025.3234 18.600327 9.1257474 -13.903994 60.579227 -3025.3234 0 1007300 -3025.3234 -3025.3234 -31.57742 -77.651299 -31.541406 14.460445 -3025.3234 0 1007400 -3025.3234 -3025.3234 -8.8498403 8.5380155 -3.5548279 -31.532708 -3025.3234 0 1007500 -3025.3234 -3025.3234 -0.33733428 -0.49080442 0.10130336 -0.62250179 -3025.3234 0 1007600 -3025.3234 -3025.3234 -0.5913656 -0.41207926 -0.14712021 -1.2148973 -3025.3234 0 1007662 -3025.3234 -3025.3234 -0.90486631 -0.52015844 -0.62096484 -1.5734757 -3025.3234 0 Loop time of 2.32776 on 1 procs for 695 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 = -3024.97660498 -3025.32339487 -3025.32339487 Force two-norm initial, final = 42.7391 0.00168396 Force max component initial, final = 40.3224 0.00149209 Final line search alpha, max atom move = 1 0.00149209 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.534 | 1.534 | 1.534 | 0.0 | 65.90 Neigh | 0.54128 | 0.54128 | 0.54128 | 0.0 | 23.25 Comm | 0.07066 | 0.07066 | 0.07066 | 0.0 | 3.04 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.1809 | | | 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: 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 = 272 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007662 -3022.3507 -3022.3507 15779.89 3602.6151 -1961.3284 45698.384 -3022.3507 0 1007700 -3022.7092 -3022.7092 532.38799 1279.9664 -772.8951 1090.0926 -3022.7092 0 1007800 -3022.7344 -3022.7344 -246.26987 101.63755 -502.09747 -338.3497 -3022.7344 0 1007900 -3022.7345 -3022.7345 -10.354206 -32.36574 5.4456534 -4.1425331 -3022.7345 0 1008000 -3022.7346 -3022.7346 3.737215 6.435716 12.829669 -8.0537401 -3022.7346 0 1008100 -3022.7346 -3022.7346 -1.8493257 -1.9117499 4.3951487 -8.0313758 -3022.7346 0 1008200 -3022.7346 -3022.7346 0.073118062 0.16365008 -0.32246471 0.37816882 -3022.7346 0 1008300 -3022.7346 -3022.7346 0.15631284 0.27807887 0.13389474 0.056964906 -3022.7346 0 1008400 -3022.7346 -3022.7346 0.020194697 0.00022668468 0.055476528 0.004880879 -3022.7346 0 1008500 -3022.7346 -3022.7346 -0.0003814948 -0.0040475259 -0.0040988912 0.0070019327 -3022.7346 0 1008600 -3022.7346 -3022.7346 -0.00068256161 -0.00017612463 -0.00097683989 -0.00089472033 -3022.7346 0 1008700 -3022.7346 -3022.7346 2.23346e-05 3.0193417e-05 6.6389735e-05 -2.9579351e-05 -3022.7346 0 1008719 -3022.7346 -3022.7346 -3.2515251e-05 -3.2151384e-05 -3.1635406e-05 -3.3758961e-05 -3022.7346 0 Loop time of 3.85775 on 1 procs for 1057 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 = -3022.35065414 -3022.7345903 -3022.7345903 Force two-norm initial, final = 45.5663 5.35795e-08 Force max component initial, final = 43.365 3.20323e-08 Final line search alpha, max atom move = 1 3.20323e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8038 | 2.8038 | 2.8038 | 0.0 | 72.68 Neigh | 0.5456 | 0.5456 | 0.5456 | 0.0 | 14.14 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 3.92 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.03 Other | | 0.3555 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 212 Dangerous builds = 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 : 1008719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008719 -3019.8988 -3019.8988 14970.794 1276.475 -1121.4698 44757.378 -3019.8988 0 1008800 -3020.2582 -3020.2582 471.2165 -5.5622386 949.99666 469.21509 -3020.2582 0 1008900 -3020.2615 -3020.2615 17.044886 15.015029 11.464593 24.655034 -3020.2615 0 1009000 -3020.2616 -3020.2616 -16.476982 -6.1033395 -54.892035 11.56443 -3020.2616 0 1009100 -3020.2616 -3020.2616 3.9265736 3.4462301 3.4371591 4.8963316 -3020.2616 0 1009200 -3020.2616 -3020.2616 0.86313556 7.9599659 1.4022178 -6.772777 -3020.2616 0 1009300 -3020.2616 -3020.2616 0.4524882 0.38869496 0.37052297 0.59824667 -3020.2616 0 1009400 -3020.2616 -3020.2616 0.0074599558 -0.014944814 0.030877869 0.0064468124 -3020.2616 0 1009500 -3020.2616 -3020.2616 -5.0292296e-06 -3.1554406e-05 -3.2039453e-05 4.850617e-05 -3020.2616 0 1009600 -3020.2616 -3020.2616 4.0581839e-07 4.4675225e-07 3.1145093e-06 -2.3438064e-06 -3020.2616 0 1009652 -3020.2616 -3020.2616 8.5606805e-08 -1.5453189e-07 2.4693454e-07 1.6441777e-07 -3020.2616 0 Loop time of 2.80665 on 1 procs for 933 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 = -3019.89882488 -3020.26163788 -3020.26163788 Force two-norm initial, final = 44.4785 6.02217e-10 Force max component initial, final = 42.4992 2.34612e-10 Final line search alpha, max atom move = 1 2.34612e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9331 | 1.9331 | 1.9331 | 0.0 | 68.88 Neigh | 0.53772 | 0.53772 | 0.53772 | 0.0 | 19.16 Comm | 0.083493 | 0.083493 | 0.083493 | 0.0 | 2.97 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.05 Other | | 0.2508 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 313 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 : 1009652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009652 -3017.6902 -3017.6902 13802.762 14.023931 -571.36448 41965.625 -3017.6902 0 1009700 -3017.9931 -3017.9931 121.06125 -428.62432 175.85089 615.95718 -3017.9931 0 1009800 -3018.005 -3018.005 -145.19524 -249.05597 -58.300892 -128.22885 -3018.005 0 1009900 -3018.0051 -3018.0051 56.029986 106.1658 16.951063 44.973098 -3018.0051 0 1010000 -3018.0051 -3018.0051 20.208342 106.89842 -33.161394 -13.111998 -3018.0051 0 1010100 -3018.0051 -3018.0051 -3.2223869 -21.528703 2.8451494 9.0163934 -3018.0051 0 1010200 -3018.0051 -3018.0051 -1.9901554 0.40790315 -0.3576009 -6.0207684 -3018.0051 0 1010300 -3018.0051 -3018.0051 -3.7866903 -1.7843391 -2.6778362 -6.8978955 -3018.0051 0 1010400 -3018.0051 -3018.0051 -0.019804922 0.072661598 -0.44638133 0.31430496 -3018.0051 0 1010500 -3018.0051 -3018.0051 -0.53718515 -3.2162236 -0.66203355 2.2667017 -3018.0051 0 1010600 -3018.0051 -3018.0051 0.0071825023 0.0066373983 0.0076142458 0.0072958629 -3018.0051 0 1010667 -3018.0051 -3018.0051 -0.010417096 -0.012236878 -0.0047874276 -0.014226983 -3018.0051 0 Loop time of 2.59515 on 1 procs for 1015 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 = -3017.69021084 -3018.00514641 -3018.00514641 Force two-norm initial, final = 41.6431 2.04895e-05 Force max component initial, final = 39.8736 1.35172e-05 Final line search alpha, max atom move = 1 1.35172e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 72.22 Neigh | 0.40576 | 0.40576 | 0.40576 | 0.0 | 15.64 Comm | 0.081972 | 0.081972 | 0.081972 | 0.0 | 3.16 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.05 Other | | 0.2317 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 251 Dangerous builds = 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 : 1010667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010667 -3015.7557 -3015.7557 12366.453 -687.04113 -221.87364 38008.274 -3015.7557 0 1010700 -3015.9903 -3015.9903 585.55556 100.25207 -214.91917 1871.3338 -3015.9903 0 1010800 -3016.0122 -3016.0122 -138.16235 -473.78854 184.45147 -125.14998 -3016.0122 0 1010900 -3016.0128 -3016.0128 -6.3105639 -21.797264 7.3067988 -4.4412268 -3016.0128 0 1011000 -3016.0128 -3016.0128 3.8922312 3.7665062 2.4479331 5.4622544 -3016.0128 0 1011100 -3016.0128 -3016.0128 0.57261365 -0.23702082 -1.7321494 3.6870112 -3016.0128 0 1011200 -3016.0128 -3016.0128 -2.7524967 -9.8971097 1.5848633 0.054756418 -3016.0128 0 1011300 -3016.0128 -3016.0128 -0.28174727 -0.12756781 -0.6056728 -0.1120012 -3016.0128 0 1011400 -3016.0128 -3016.0128 0.0012896564 0.0012868573 -0.0031222646 0.0057043767 -3016.0128 0 1011500 -3016.0128 -3016.0128 0.00066817466 -0.00041305458 -0.00040557343 0.002823152 -3016.0128 0 1011600 -3016.0128 -3016.0128 8.8034847e-06 4.6963588e-06 9.8914031e-06 1.1822692e-05 -3016.0128 0 1011605 -3016.0128 -3016.0128 -3.0850822e-06 -2.285038e-06 6.1085003e-07 -7.5810586e-06 -3016.0128 0 Loop time of 2.70281 on 1 procs for 938 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 = -3015.75573376 -3016.01281684 -3016.01281684 Force two-norm initial, final = 37.6828 1.2567e-08 Force max component initial, final = 36.1357 7.20742e-09 Final line search alpha, max atom move = 1 7.20742e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8366 | 1.8366 | 1.8366 | 0.0 | 67.95 Neigh | 0.50807 | 0.50807 | 0.50807 | 0.0 | 18.80 Comm | 0.088952 | 0.088952 | 0.088952 | 0.0 | 3.29 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.04 Other | | 0.2679 | | | 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: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 Neighbor list builds = 267 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 : 1011605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011605 -3016.0134 -3016.0134 -3.0456106 -0.72159957 1.1092926 -9.5245247 -3016.0134 0 1011700 -3016.0134 -3016.0134 0.070661142 0.46561415 -0.14906223 -0.10456849 -3016.0134 0 1011800 -3016.0134 -3016.0134 -4.5248791e-05 -0.029574002 0.048200571 -0.018762315 -3016.0134 0 1011900 -3016.0134 -3016.0134 -0.0033167898 -0.0045740673 -0.0091731396 0.0037968373 -3016.0134 0 1012000 -3016.0134 -3016.0134 -2.1590086e-05 -0.00069518236 0.00063218471 -1.7726054e-06 -3016.0134 0 1012100 -3016.0134 -3016.0134 -2.977215e-06 -2.6011492e-06 -5.4727326e-06 -8.5776325e-07 -3016.0134 0 1012126 -3016.0134 -3016.0134 7.0070453e-08 4.3546143e-11 1.96104e-07 1.4063816e-08 -3016.0134 0 Loop time of 1.65073 on 1 procs for 521 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 = -3016.013368 -3016.01336802 -3016.01336802 Force two-norm initial, final = 0.00952098 1.98945e-10 Force max component initial, final = 0.00906049 1.8655e-10 Final line search alpha, max atom move = 1 1.8655e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 83.99 Neigh | 0.002944 | 0.002944 | 0.002944 | 0.0 | 0.18 Comm | 0.04476 | 0.04476 | 0.04476 | 0.0 | 2.71 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.04 Other | | 0.2158 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 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 : 1012126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012126 -3014.0995 -3014.0995 10702.943 -1184.5315 -62.618753 33355.979 -3014.0995 0 1012200 -3014.2953 -3014.2953 60.181481 -311.19601 200.95151 290.78894 -3014.2953 0 1012300 -3014.2972 -3014.2972 -12.770597 110.23835 -43.836136 -104.714 -3014.2972 0 1012400 -3014.2973 -3014.2973 -32.91029 -30.240556 -2.9062623 -65.584051 -3014.2973 0 1012500 -3014.2973 -3014.2973 1.1363694 3.2399093 -4.6783847 4.8475837 -3014.2973 0 1012600 -3014.2973 -3014.2973 -0.063358704 -0.86723642 1.4815281 -0.80436776 -3014.2973 0 1012700 -3014.2973 -3014.2973 -0.020420481 -0.0099169216 -0.088438635 0.037094113 -3014.2973 0 1012800 -3014.2973 -3014.2973 3.9377183e-05 -0.00013820138 -0.00011468593 0.00037101886 -3014.2973 0 1012900 -3014.2973 -3014.2973 -9.5574352e-07 -1.629705e-06 1.0243713e-06 -2.2618968e-06 -3014.2973 0 1013000 -3014.2973 -3014.2973 1.209942e-07 1.2878837e-07 1.8497403e-07 4.9220199e-08 -3014.2973 0 1013077 -3014.2973 -3014.2973 7.6344083e-08 3.4489482e-08 1.6361347e-07 3.0929294e-08 -3014.2973 0 Loop time of 3.48507 on 1 procs for 951 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 = -3014.09949343 -3014.29726715 -3014.29726715 Force two-norm initial, final = 33.0593 1.7191e-10 Force max component initial, final = 31.7309 1.55714e-10 Final line search alpha, max atom move = 1 1.55714e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4768 | 2.4768 | 2.4768 | 0.0 | 71.07 Neigh | 0.51772 | 0.51772 | 0.51772 | 0.0 | 14.86 Comm | 0.20616 | 0.20616 | 0.20616 | 0.0 | 5.92 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.03 Other | | 0.2829 | | | 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 237 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013077 -3012.7059 -3012.7059 8975.738 -1524.5882 103.55956 28348.243 -3012.7059 0 1013100 -3012.8341 -3012.8341 -769.03496 -1739.3157 -2267.7711 1699.982 -3012.8341 0 1013200 -3012.85 -3012.85 388.01245 236.11325 464.45212 463.47197 -3012.85 0 1013300 -3012.8505 -3012.8505 9.3914428 95.028312 -71.633749 4.7797647 -3012.8505 0 1013400 -3012.8505 -3012.8505 -6.8306508 1.1027251 -8.9356193 -12.659058 -3012.8505 0 1013500 -3012.8505 -3012.8505 -2.9159942 2.6390739 -2.7823017 -8.604755 -3012.8505 0 1013600 -3012.8505 -3012.8505 1.0646428 1.359849 1.3687087 0.46537081 -3012.8505 0 1013700 -3012.8505 -3012.8505 0.23515325 -0.59413527 1.1402674 0.1593276 -3012.8505 0 1013776 -3012.8505 -3012.8505 -0.1852618 -0.11256945 -0.26164756 -0.18156839 -3012.8505 0 Loop time of 2.6976 on 1 procs for 699 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 = -3012.70588872 -3012.85052689 -3012.85052689 Force two-norm initial, final = 28.1104 0.000419911 Force max component initial, final = 26.981 0.000249127 Final line search alpha, max atom move = 1 0.000249127 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 63.93 Neigh | 0.67618 | 0.67618 | 0.67618 | 0.0 | 25.07 Comm | 0.1071 | 0.1071 | 0.1071 | 0.0 | 3.97 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.011043 | 0.011043 | 0.011043 | 0.0 | 0.41 Other | | 0.1786 | | | 6.62 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 284 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 : 1013776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013776 -3011.5596 -3011.5596 7342.6434 -1531.7047 77.21922 23482.416 -3011.5596 0 1013800 -3011.6503 -3011.6503 -1596.3536 -1667.4511 -1974.6612 -1146.9487 -3011.6503 0 1013900 -3011.6597 -3011.6597 -54.671271 -8.4368318 -25.962802 -129.61418 -3011.6597 0 1014000 -3011.6599 -3011.6599 -8.4362696 8.3581508 -14.227135 -19.439825 -3011.6599 0 1014100 -3011.6599 -3011.6599 -18.269193 -63.344544 13.714717 -5.1777531 -3011.6599 0 1014200 -3011.6599 -3011.6599 -0.94015959 -1.4982103 -1.490194 0.16792551 -3011.6599 0 1014300 -3011.6599 -3011.6599 0.82562942 -0.048304089 1.3506266 1.1745658 -3011.6599 0 1014400 -3011.6599 -3011.6599 -0.36829909 -0.7840615 -1.387756 1.0669202 -3011.6599 0 1014500 -3011.6599 -3011.6599 1.0268059 2.2280109 0.018980748 0.83342613 -3011.6599 0 1014600 -3011.6599 -3011.6599 -0.29392526 -0.1627275 -0.42497919 -0.29406909 -3011.6599 0 1014700 -3011.6599 -3011.6599 0.0010684176 0.0018002519 0.00022128127 0.0011837197 -3011.6599 0 1014800 -3011.6599 -3011.6599 -0.00011077741 -0.00019469848 -4.4097621e-05 -9.3536125e-05 -3011.6599 0 1014900 -3011.6599 -3011.6599 9.5270502e-08 3.3545914e-06 2.7678935e-06 -5.8366734e-06 -3011.6599 0 1014943 -3011.6599 -3011.6599 -2.0970544e-07 -1.0401621e-07 -3.5232805e-07 -1.7277205e-07 -3011.6599 0 Loop time of 4.08911 on 1 procs for 1167 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 = -3011.55958694 -3011.65991037 -3011.65991037 Force two-norm initial, final = 23.291 3.94707e-10 Force max component initial, final = 22.3599 3.356e-10 Final line search alpha, max atom move = 1 3.356e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0664 | 3.0664 | 3.0664 | 0.0 | 74.99 Neigh | 0.47798 | 0.47798 | 0.47798 | 0.0 | 11.69 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 3.11 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Modify | 0.002187 | 0.002187 | 0.002187 | 0.0 | 0.05 Other | | 0.415 | | | 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: 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 = 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 : 1014943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014943 -3010.6482 -3010.6482 5688.2469 -1625.9346 13.706366 18676.969 -3010.6482 0 1015000 -3010.7105 -3010.7105 -1030.8023 -2341.5142 -261.10249 -489.79032 -3010.7105 0 1015100 -3010.7127 -3010.7127 16.725885 -107.56751 73.801163 83.944002 -3010.7127 0 1015200 -3010.7127 -3010.7127 28.549104 104.33427 -30.451863 11.764906 -3010.7127 0 1015300 -3010.7127 -3010.7127 4.4809556 7.0340944 -0.7351329 7.1439052 -3010.7127 0 1015400 -3010.7127 -3010.7127 0.58142953 0.72233599 0.16045601 0.86149658 -3010.7127 0 1015500 -3010.7127 -3010.7127 0.092994522 -0.039496243 0.11000535 0.20847446 -3010.7127 0 1015504 -3010.7127 -3010.7127 -0.20109108 -0.29306444 -0.25081222 -0.059396578 -3010.7127 0 Loop time of 2.23966 on 1 procs for 561 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 = -3010.64821339 -3010.7127286 -3010.7127286 Force two-norm initial, final = 18.5512 0.000433516 Force max component initial, final = 17.7909 0.000279256 Final line search alpha, max atom move = 1 0.000279256 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5587 | 1.5587 | 1.5587 | 0.0 | 69.59 Neigh | 0.48724 | 0.48724 | 0.48724 | 0.0 | 21.75 Comm | 0.053863 | 0.053863 | 0.053863 | 0.0 | 2.40 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.03 Other | | 0.139 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 186 Dangerous builds = 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 : 1015504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015504 -3009.9571 -3009.9571 4381.1446 -1130.2567 64.907349 14208.783 -3009.9571 0 1015600 -3009.9945 -3009.9945 130.78014 95.241711 123.96497 173.13374 -3009.9945 0 1015700 -3009.9948 -3009.9948 26.827901 27.479876 66.140239 -13.136411 -3009.9948 0 1015800 -3009.9948 -3009.9948 -2.6328618 -5.2148982 -2.4874321 -0.19625503 -3009.9948 0 1015900 -3009.9948 -3009.9948 0.13577781 -0.082547469 -0.15438793 0.64426884 -3009.9948 0 1016000 -3009.9948 -3009.9948 -0.067459021 -0.0078470498 0.06252696 -0.25705697 -3009.9948 0 1016100 -3009.9948 -3009.9948 -0.030194731 -0.040862776 -0.036812969 -0.012908448 -3009.9948 0 1016163 -3009.9948 -3009.9948 0.0032706273 0.026620063 0.024105908 -0.040914089 -3009.9948 0 Loop time of 2.46257 on 1 procs for 659 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 = -3009.95708171 -3009.99481256 -3009.99481256 Force two-norm initial, final = 14.0988 5.46764e-05 Force max component initial, final = 13.5389 3.89853e-05 Final line search alpha, max atom move = 1 3.89853e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.76 | 1.76 | 1.76 | 0.0 | 71.47 Neigh | 0.36619 | 0.36619 | 0.36619 | 0.0 | 14.87 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 4.79 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.03 Other | | 0.2173 | | | 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: 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 = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016163 -3009.4771 -3009.4771 2918.8388 -935.87071 75.522887 9616.8642 -3009.4771 0 1016200 -3009.4941 -3009.4941 -205.0779 -314.60121 -969.7885 669.15602 -3009.4941 0 1016300 -3009.4952 -3009.4952 22.008941 7.7459527 58.219095 0.061774199 -3009.4952 0 1016400 -3009.4952 -3009.4952 -9.0875339 -3.4123807 -15.89776 -7.9524608 -3009.4952 0 1016500 -3009.4952 -3009.4952 -1.0300799 -1.5383869 -4.8894577 3.3376048 -3009.4952 0 1016600 -3009.4952 -3009.4952 -3.712888 -1.4879656 -0.34684923 -9.3038493 -3009.4952 0 1016700 -3009.4952 -3009.4952 0.95646134 2.4021697 -1.3501055 1.8173198 -3009.4952 0 1016800 -3009.4952 -3009.4952 -0.17424231 0.32313129 -0.0098041023 -0.83605411 -3009.4952 0 1016900 -3009.4952 -3009.4952 -0.17785849 -1.2990082 0.23756901 0.52786368 -3009.4952 0 1017000 -3009.4952 -3009.4952 0.057348888 0.05717254 0.060994464 0.053879659 -3009.4952 0 1017100 -3009.4952 -3009.4952 0.014625226 -0.0050558781 0.037459678 0.011471878 -3009.4952 0 1017200 -3009.4952 -3009.4952 0.001865692 -0.0019045677 0.0070529457 0.00044869802 -3009.4952 0 1017300 -3009.4952 -3009.4952 -3.1222378e-08 3.4075372e-07 -4.9306823e-07 5.8647373e-08 -3009.4952 0 1017395 -3009.4952 -3009.4952 1.7896087e-07 1.4705266e-06 -7.013837e-07 -2.3226028e-07 -3009.4952 0 Loop time of 4.24204 on 1 procs for 1232 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 = -3009.47706623 -3009.49524531 -3009.49524531 Force two-norm initial, final = 9.56925 1.63518e-09 Force max component initial, final = 9.16564 1.40178e-09 Final line search alpha, max atom move = 1 1.40178e-09 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2308 | 3.2308 | 3.2308 | 0.0 | 76.16 Neigh | 0.40482 | 0.40482 | 0.40482 | 0.0 | 9.54 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 3.36 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.03 Other | | 0.4623 | | | 10.90 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1017395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017395 -3009.2025 -3009.2025 1646.2267 -599.07802 22.8585 5514.8997 -3009.2025 0 1017400 -3009.2061 -3009.2061 -3820.807 -3650.8012 -3079.539 -4732.0807 -3009.2061 0 1017500 -3009.2085 -3009.2085 20.135123 22.066775 20.390857 17.947738 -3009.2085 0 1017600 -3009.2085 -3009.2085 -146.97406 -220.84216 -99.65031 -120.42972 -3009.2085 0 1017700 -3009.2085 -3009.2085 -1.0088953 0.18215605 -11.143692 7.9348503 -3009.2085 0 1017800 -3009.2085 -3009.2085 0.011047549 0.02463118 0.13115436 -0.12264289 -3009.2085 0 1017900 -3009.2085 -3009.2085 0.067313227 0.0096853178 0.050484745 0.14176962 -3009.2085 0 1018000 -3009.2085 -3009.2085 -0.040276392 -0.0024043856 -0.057908772 -0.060516018 -3009.2085 0 1018100 -3009.2085 -3009.2085 -7.8332789e-05 -0.00016805175 -0.00010784674 4.0900119e-05 -3009.2085 0 1018200 -3009.2085 -3009.2085 6.3603702e-05 0.00021096233 -0.00017257615 0.00015242493 -3009.2085 0 1018300 -3009.2085 -3009.2085 -1.0365752e-06 1.0675758e-06 -5.1638461e-06 9.8654482e-07 -3009.2085 0 1018335 -3009.2085 -3009.2085 9.022043e-08 9.5145412e-08 1.0505293e-07 7.0462951e-08 -3009.2085 0 Loop time of 3.35355 on 1 procs for 940 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 = -3009.2025163 -3009.2085461 -3009.2085461 Force two-norm initial, final = 5.49184 2.04815e-10 Force max component initial, final = 5.25703 1.00149e-10 Final line search alpha, max atom move = 1 1.00149e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6062 | 2.6062 | 2.6062 | 0.0 | 77.71 Neigh | 0.36797 | 0.36797 | 0.36797 | 0.0 | 10.97 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 3.84 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.03 Other | | 0.2493 | | | 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: 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 = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018335 -3009.1266 -3009.1266 585.26396 82.623952 24.124488 1649.0434 -3009.1266 0 1018400 -3009.1271 -3009.1271 5.3540302 16.481514 32.076042 -32.495466 -3009.1271 0 1018500 -3009.1272 -3009.1272 -9.4089922 -8.8147205 -13.388033 -6.0242228 -3009.1272 0 1018600 -3009.1272 -3009.1272 1.6425213 3.5598905 2.200605 -0.83293153 -3009.1272 0 1018700 -3009.1272 -3009.1272 0.2716134 0.23006665 0.24950773 0.33526582 -3009.1272 0 1018800 -3009.1272 -3009.1272 0.014029492 -0.0055033388 0.034060396 0.01353142 -3009.1272 0 1018825 -3009.1272 -3009.1272 -0.011352148 -0.011230501 -0.017599749 -0.0052261928 -3009.1272 0 Loop time of 1.86472 on 1 procs for 490 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 = -3009.12664101 -3009.12715419 -3009.12715419 Force two-norm initial, final = 1.62929 2.06099e-05 Force max component initial, final = 1.57208 1.67789e-05 Final line search alpha, max atom move = 1 1.67789e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 73.20 Neigh | 0.2752 | 0.2752 | 0.2752 | 0.0 | 14.76 Comm | 0.045409 | 0.045409 | 0.045409 | 0.0 | 2.44 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.03 Other | | 0.1783 | | | 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: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 120 Dangerous builds = 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 : 1018825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018825 -3009.2491 -3009.2491 -877.2481 96.711375 -254.67066 -2473.785 -3009.2491 0 1018900 -3009.2503 -3009.2503 109.51669 -68.033389 215.59489 180.98857 -3009.2503 0 1019000 -3009.2503 -3009.2503 -1.7348944 2.9764678 -1.9143914 -6.2667597 -3009.2503 0 1019100 -3009.2503 -3009.2503 -0.015179657 -0.062795093 -1.7971442 1.8144003 -3009.2503 0 1019200 -3009.2503 -3009.2503 0.078948783 0.18032272 -0.04888492 0.10540855 -3009.2503 0 1019300 -3009.2503 -3009.2503 0.023886646 0.052426147 -0.013236291 0.032470082 -3009.2503 0 1019400 -3009.2503 -3009.2503 0.00038597183 -0.00017220981 0.00090053605 0.00042958925 -3009.2503 0 1019500 -3009.2503 -3009.2503 0.00016798785 0.00015801711 0.00011287791 0.00023306853 -3009.2503 0 1019567 -3009.2503 -3009.2503 -1.4406476e-06 -1.0847906e-06 -1.1051758e-06 -2.1319763e-06 -3009.2503 0 Loop time of 2.65284 on 1 procs for 742 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 = -3009.24914757 -3009.25032522 -3009.25032522 Force two-norm initial, final = 2.45489 3.86858e-09 Force max component initial, final = 2.35841 2.03253e-09 Final line search alpha, max atom move = 1 2.03253e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0533 | 2.0533 | 2.0533 | 0.0 | 77.40 Neigh | 0.23269 | 0.23269 | 0.23269 | 0.0 | 8.77 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 4.16 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.03 Other | | 0.2554 | | | 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: 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 = 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 : 1019567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019567 -3009.5716 -3009.5716 -1878.1614 601.94835 -105.25296 -6131.1797 -3009.5716 0 1019600 -3009.5788 -3009.5788 -313.41286 -106.32949 -798.02063 -35.888458 -3009.5788 0 1019700 -3009.5794 -3009.5794 25.012018 77.27697 61.790603 -64.031519 -3009.5794 0 1019800 -3009.5794 -3009.5794 -7.6507212 -9.2979348 -2.1580123 -11.496217 -3009.5794 0 1019900 -3009.5794 -3009.5794 0.68640982 0.6864566 0.68670505 0.68606783 -3009.5794 0 1020000 -3009.5794 -3009.5794 0.082445298 0.93673085 -0.011874267 -0.67752069 -3009.5794 0 1020100 -3009.5794 -3009.5794 0.2351107 0.45005708 0.21838152 0.036893491 -3009.5794 0 1020200 -3009.5794 -3009.5794 0.36458474 0.57395694 0.37077296 0.14902432 -3009.5794 0 1020300 -3009.5794 -3009.5794 -0.0056428103 0.031910572 -0.02344935 -0.025389653 -3009.5794 0 1020386 -3009.5794 -3009.5794 0.00068047708 0.0052669884 0.0028373786 -0.0060629358 -3009.5794 0 Loop time of 3.06748 on 1 procs for 819 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.57161744 -3009.57942532 -3009.57942532 Force two-norm initial, final = 6.09729 1.01115e-05 Force max component initial, final = 5.84495 5.77987e-06 Final line search alpha, max atom move = 1 5.77987e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2524 | 2.2524 | 2.2524 | 0.0 | 73.43 Neigh | 0.37893 | 0.37893 | 0.37893 | 0.0 | 12.35 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 3.68 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.03 Other | | 0.322 | | | 10.50 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: 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 = 152 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020386 -3010.1023 -3010.1023 -3079.6625 754.97695 -99.765869 -9894.1986 -3010.1023 0 1020400 -3010.119 -3010.119 -763.05949 2042.597 -3610.6849 -721.09059 -3010.119 0 1020500 -3010.1229 -3010.1229 65.869584 0.83134082 76.908456 119.86896 -3010.1229 0 1020600 -3010.1229 -3010.1229 -11.308658 -30.507606 -6.2702205 2.8518515 -3010.1229 0 1020700 -3010.1229 -3010.1229 21.935685 -4.7387026 42.819432 27.726326 -3010.1229 0 1020800 -3010.1229 -3010.1229 -0.45343272 0.1508726 -1.5446579 0.0334871 -3010.1229 0 1020892 -3010.1229 -3010.1229 0.06982725 -0.34420313 0.25042256 0.30326232 -3010.1229 0 Loop time of 2.0935 on 1 procs for 506 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 = -3010.10226671 -3010.1229125 -3010.1229125 Force two-norm initial, final = 9.8204 0.000616898 Force max component initial, final = 9.43124 0.000328033 Final line search alpha, max atom move = 1 0.000328033 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4275 | 1.4275 | 1.4275 | 0.0 | 68.19 Neigh | 0.39367 | 0.39367 | 0.39367 | 0.0 | 18.80 Comm | 0.092055 | 0.092055 | 0.092055 | 0.0 | 4.40 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.03 Other | | 0.1795 | | | 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: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 192 Dangerous builds = 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 : 1020892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020892 -3010.8468 -3010.8468 -4223.4562 1069.8298 -25.903328 -13714.295 -3010.8468 0 1020900 -3010.8736 -3010.8736 -404.53602 -501.68048 643.28169 -1355.2093 -3010.8736 0 1021000 -3010.8865 -3010.8865 -362.77679 -1064.0273 -95.120362 70.817243 -3010.8865 0 1021100 -3010.8867 -3010.8867 6.9356898 12.99648 0.57785377 7.2327358 -3010.8867 0 1021200 -3010.8867 -3010.8867 6.9198932 -0.25671851 21.112799 -0.096400586 -3010.8867 0 1021300 -3010.8867 -3010.8867 -0.99692326 -2.136401 -0.51433749 -0.34003124 -3010.8867 0 1021400 -3010.8867 -3010.8867 -0.17930844 -0.085296902 0.10365425 -0.55628266 -3010.8867 0 1021500 -3010.8867 -3010.8867 -0.084848876 -0.17141643 -0.13809545 0.054965251 -3010.8867 0 1021569 -3010.8867 -3010.8867 0.03267568 -0.034246795 0.080511525 0.051762309 -3010.8867 0 Loop time of 2.51461 on 1 procs for 677 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 = -3010.8467562 -3010.88666167 -3010.88666167 Force two-norm initial, final = 13.6049 9.95467e-05 Force max component initial, final = 13.0702 7.67126e-05 Final line search alpha, max atom move = 1 7.67126e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7901 | 1.7901 | 1.7901 | 0.0 | 71.19 Neigh | 0.35589 | 0.35589 | 0.35589 | 0.0 | 14.15 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 5.48 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.03 Other | | 0.2298 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 156 Dangerous builds = 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 : 1021569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021569 -3011.8159 -3011.8159 -5400.6927 1229.4804 -33.147457 -17398.411 -3011.8159 0 1021600 -3011.8769 -3011.8769 -495.58086 -1723.6169 519.4566 -282.58226 -3011.8769 0 1021700 -3011.8815 -3011.8815 4.9877661 53.892205 86.307101 -125.23601 -3011.8815 0 1021800 -3011.8816 -3011.8816 -3.7390379 -3.2204502 -2.3237743 -5.6728891 -3011.8816 0 1021900 -3011.8816 -3011.8816 -20.07352 -20.725816 -20.393934 -19.100811 -3011.8816 0 1022000 -3011.8816 -3011.8816 11.043702 -1.0443134 17.681961 16.493458 -3011.8816 0 1022076 -3011.8816 -3011.8816 -0.19243412 -0.40574276 -0.069776209 -0.1017834 -3011.8816 0 Loop time of 2.13155 on 1 procs for 507 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 = -3011.81594846 -3011.88156801 -3011.88156801 Force two-norm initial, final = 17.2543 0.000515987 Force max component initial, final = 16.5771 0.000386452 Final line search alpha, max atom move = 1 0.000386452 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 63.83 Neigh | 0.49637 | 0.49637 | 0.49637 | 0.0 | 23.29 Comm | 0.093361 | 0.093361 | 0.093361 | 0.0 | 4.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.03 Other | | 0.1806 | | | 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: 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 = 230 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 : 1022076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022076 -3013.0239 -3013.0239 -6514.9516 1408.8267 16.345103 -20970.026 -3013.0239 0 1022100 -3013.1095 -3013.1095 1016.4401 -892.52345 3454.5959 487.24798 -3013.1095 0 1022200 -3013.1215 -3013.1215 52.161855 407.6127 -199.36825 -51.758885 -3013.1215 0 1022300 -3013.1217 -3013.1217 98.439618 159.68628 40.860074 94.772499 -3013.1217 0 1022400 -3013.1218 -3013.1218 13.678929 12.59349 15.155858 13.28744 -3013.1218 0 1022500 -3013.1218 -3013.1218 0.09310248 0.16706888 -0.48849581 0.60073437 -3013.1218 0 1022600 -3013.1218 -3013.1218 0.0088510474 -0.0089303318 0.050178155 -0.014694682 -3013.1218 0 1022700 -3013.1218 -3013.1218 3.9406806e-05 -0.0013595407 -0.00016983144 0.0016475926 -3013.1218 0 1022800 -3013.1218 -3013.1218 2.6184687e-06 2.2658638e-05 -3.1794442e-05 1.699121e-05 -3013.1218 0 1022869 -3013.1218 -3013.1218 1.2412252e-07 4.7807331e-08 1.6542683e-07 1.5913339e-07 -3013.1218 0 Loop time of 3.07413 on 1 procs for 793 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 = -3013.02392639 -3013.1217534 -3013.1217534 Force two-norm initial, final = 20.8007 2.76251e-10 Force max component initial, final = 19.9736 1.57511e-10 Final line search alpha, max atom move = 1 1.57511e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1117 | 2.1117 | 2.1117 | 0.0 | 68.69 Neigh | 0.54013 | 0.54013 | 0.54013 | 0.0 | 17.57 Comm | 0.13452 | 0.13452 | 0.13452 | 0.0 | 4.38 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.03 Other | | 0.2865 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 220 Dangerous builds = 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 : 1022869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022869 -3014.4849 -3014.4849 -7792.2402 1255.8083 -64.00193 -24568.527 -3014.4849 0 1022900 -3014.6119 -3014.6119 -332.32539 -609.1003 -668.44482 280.56895 -3014.6119 0 1023000 -3014.6216 -3014.6216 89.769826 76.015268 74.835572 118.45864 -3014.6216 0 1023100 -3014.622 -3014.622 35.152966 -4.9848366 55.000712 55.443021 -3014.622 0 1023200 -3014.622 -3014.622 9.5492636 12.475764 7.1919947 8.9800319 -3014.622 0 1023300 -3014.622 -3014.622 0.84717945 1.8307359 -0.70916142 1.4199639 -3014.622 0 1023400 -3014.622 -3014.622 -0.74172694 0.26148599 -2.3878162 -0.098850583 -3014.622 0 1023500 -3014.622 -3014.622 -0.34047835 -0.55129355 0.27342416 -0.74356565 -3014.622 0 1023600 -3014.622 -3014.622 -0.033494723 -0.054608226 -0.047938289 0.0020623462 -3014.622 0 1023700 -3014.622 -3014.622 -0.0048090108 0.008744704 -0.014761069 -0.008410668 -3014.622 0 1023800 -3014.622 -3014.622 8.1830594e-07 -3.8942547e-06 -9.1055913e-06 1.5454764e-05 -3014.622 0 1023900 -3014.622 -3014.622 9.1005048e-08 1.3594512e-07 1.1750098e-07 1.9569038e-08 -3014.622 0 1023917 -3014.622 -3014.622 -6.9220437e-08 -1.4837747e-08 -2.2249825e-08 -1.7057374e-07 -3014.622 0 Loop time of 4.04792 on 1 procs for 1048 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 = -3014.48488112 -3014.62197335 -3014.62197335 Force two-norm initial, final = 24.3542 2.26635e-10 Force max component initial, final = 23.3919 1.62405e-10 Final line search alpha, max atom move = 1 1.62405e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8879 | 2.8879 | 2.8879 | 0.0 | 71.34 Neigh | 0.61097 | 0.61097 | 0.61097 | 0.0 | 15.09 Comm | 0.18967 | 0.18967 | 0.18967 | 0.0 | 4.69 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0037932 | 0.0037932 | 0.0037932 | 0.0 | 0.09 Other | | 0.3553 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 276 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023917 -3016.2102 -3016.2102 -9007.6691 933.80466 43.805154 -28000.617 -3016.2102 0 1024000 -3016.3904 -3016.3904 564.40454 916.89184 449.08973 327.23203 -3016.3904 0 1024100 -3016.3923 -3016.3923 -142.53981 -16.736783 -194.31006 -216.5726 -3016.3923 0 1024200 -3016.3923 -3016.3923 -23.040377 -0.82923956 -91.093511 22.80162 -3016.3923 0 1024300 -3016.3923 -3016.3923 6.5155446 -2.2437693 12.792725 8.9976781 -3016.3923 0 1024400 -3016.3923 -3016.3923 -2.6912358 -1.7446408 -0.21181293 -6.1172536 -3016.3923 0 1024500 -3016.3923 -3016.3923 0.1986265 -0.23897971 1.6739549 -0.8390957 -3016.3923 0 1024600 -3016.3923 -3016.3923 -0.10366695 0.2056909 0.015265373 -0.53195714 -3016.3923 0 1024700 -3016.3923 -3016.3923 1.2002929e-05 0.00024509968 -0.0001445267 -6.4564195e-05 -3016.3923 0 1024800 -3016.3923 -3016.3923 -3.2993249e-07 -5.094178e-07 -1.2826566e-07 -3.5211401e-07 -3016.3923 0 Loop time of 2.589 on 1 procs for 883 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 = -3016.21019534 -3016.39234553 -3016.39234553 Force two-norm initial, final = 27.7463 7.22587e-10 Force max component initial, final = 26.6474 4.8451e-10 Final line search alpha, max atom move = 1 4.8451e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7896 | 1.7896 | 1.7896 | 0.0 | 69.12 Neigh | 0.5184 | 0.5184 | 0.5184 | 0.0 | 20.02 Comm | 0.096709 | 0.096709 | 0.096709 | 0.0 | 3.74 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.04 Other | | 0.1831 | | | 7.07 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: 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 = 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 : 1024800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024800 -3018.2052 -3018.2052 -10253.354 412.99137 202.15711 -31375.209 -3018.2052 0 1024900 -3018.4342 -3018.4342 863.28926 1781.9844 888.49093 -80.607579 -3018.4342 0 1025000 -3018.4367 -3018.4367 -144.33523 59.766874 -201.01047 -291.76208 -3018.4367 0 1025100 -3018.4367 -3018.4367 -29.837268 -9.0939035 43.65587 -124.07377 -3018.4367 0 1025200 -3018.4367 -3018.4367 -17.194083 -24.866603 -13.969209 -12.746437 -3018.4367 0 1025300 -3018.4367 -3018.4367 2.0157864 2.4320934 0.61764322 2.9976225 -3018.4367 0 1025400 -3018.4367 -3018.4367 0.025970258 0.24932258 0.081431496 -0.2528433 -3018.4367 0 1025500 -3018.4367 -3018.4367 -0.0051262521 -0.0051651086 -0.004469059 -0.0057445886 -3018.4367 0 1025591 -3018.4367 -3018.4367 7.2481412e-07 1.2146918e-06 6.3989012e-07 3.1986042e-07 -3018.4367 0 Loop time of 2.8739 on 1 procs for 791 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 = -3018.20518456 -3018.43674069 -3018.43674069 Force two-norm initial, final = 31.0738 1.7059e-09 Force max component initial, final = 29.8432 1.1546e-09 Final line search alpha, max atom move = 1 1.1546e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.061 | 2.061 | 2.061 | 0.0 | 71.71 Neigh | 0.48828 | 0.48828 | 0.48828 | 0.0 | 16.99 Comm | 0.08406 | 0.08406 | 0.08406 | 0.0 | 2.92 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.03 Other | | 0.2395 | | | 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: 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 = 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 : 1025591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025591 -3020.4593 -3020.4593 -11272.115 -443.42847 385.0583 -33757.975 -3020.4593 0 1025600 -3020.6525 -3020.6525 11549.197 15378.224 19609.228 -339.86076 -3020.6525 0 1025700 -3020.736 -3020.736 -213.3279 19.841613 -751.48054 91.655212 -3020.736 0 1025800 -3020.7368 -3020.7368 -87.920043 -102.15693 -54.522278 -107.08092 -3020.7368 0 1025900 -3020.7368 -3020.7368 -36.156311 -31.720056 -29.354469 -47.394409 -3020.7368 0 1026000 -3020.7368 -3020.7368 -30.056662 -25.860697 -29.866289 -34.443 -3020.7368 0 1026100 -3020.7368 -3020.7368 -0.67351321 -0.23369988 -0.095959969 -1.6908798 -3020.7368 0 1026200 -3020.7368 -3020.7368 -0.054142539 -0.037057967 0.27774277 -0.40311242 -3020.7368 0 1026300 -3020.7368 -3020.7368 0.0026820505 0.0110236 0.0075512641 -0.010528713 -3020.7368 0 1026377 -3020.7368 -3020.7368 0.00066521241 0.0040032266 -0.00034827249 -0.0016593169 -3020.7368 0 Loop time of 3.31659 on 1 procs for 786 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 = -3020.45928057 -3020.73682089 -3020.73682089 Force two-norm initial, final = 33.4722 4.28699e-06 Force max component initial, final = 32.0908 3.80276e-06 Final line search alpha, max atom move = 1 3.80276e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.149 | 2.149 | 2.149 | 0.0 | 64.80 Neigh | 0.74337 | 0.74337 | 0.74337 | 0.0 | 22.41 Comm | 0.13086 | 0.13086 | 0.13086 | 0.0 | 3.95 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.03 Other | | 0.2922 | | | 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: 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 = 300 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026377 -3022.9251 -3022.9251 -11914.008 -1385.627 938.49557 -35294.892 -3022.9251 0 1026400 -3023.2045 -3023.2045 1395.6035 1685.7248 16.071981 2485.0138 -3023.2045 0 1026500 -3023.2357 -3023.2357 120.93661 176.78814 51.579318 134.44238 -3023.2357 0 1026600 -3023.2365 -3023.2365 129.67672 158.88182 74.941051 155.20728 -3023.2365 0 1026700 -3023.2366 -3023.2366 -8.3077612 -17.791538 -4.118542 -3.0132036 -3023.2366 0 1026800 -3023.2366 -3023.2366 58.44173 -5.4634773 -13.697438 194.48611 -3023.2366 0 1026900 -3023.2366 -3023.2366 5.5697502 10.935873 -3.6229396 9.3963168 -3023.2366 0 1027000 -3023.2366 -3023.2366 0.029080835 0.045584494 -0.14077062 0.18242864 -3023.2366 0 1027100 -3023.2366 -3023.2366 0.029932968 0.19840645 -0.074431739 -0.034175809 -3023.2366 0 1027200 -3023.2366 -3023.2366 0.015607871 0.02792586 0.0079146491 0.010983105 -3023.2366 0 1027300 -3023.2366 -3023.2366 0.0067916857 0.0053100651 0.0076679997 0.0073969922 -3023.2366 0 1027318 -3023.2366 -3023.2366 0.0034434128 0.0033724322 0.0054241353 0.0015336709 -3023.2366 0 Loop time of 2.9925 on 1 procs for 941 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 = -3022.92514864 -3023.23663442 -3023.23663442 Force two-norm initial, final = 35.0579 1.08901e-05 Force max component initial, final = 33.5309 5.15002e-06 Final line search alpha, max atom move = 1 5.15002e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1506 | 2.1506 | 2.1506 | 0.0 | 71.87 Neigh | 0.47746 | 0.47746 | 0.47746 | 0.0 | 15.96 Comm | 0.096668 | 0.096668 | 0.096668 | 0.0 | 3.23 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.04 Other | | 0.2662 | | | 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: 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 = 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 : 1027318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027318 -3025.4995 -3025.4995 -12153.704 -2835.8377 1681.2286 -35306.504 -3025.4995 0 1027400 -3025.813 -3025.813 -7.4110843 -791.77975 1196.119 -426.57249 -3025.813 0 1027500 -3025.8193 -3025.8193 23.43858 33.368002 44.293683 -7.3459459 -3025.8193 0 1027600 -3025.8194 -3025.8194 84.900859 212.03051 -32.578508 75.250573 -3025.8194 0 1027700 -3025.8194 -3025.8194 -4.5347797 -5.9605051 -13.753164 6.1093297 -3025.8194 0 1027800 -3025.8194 -3025.8194 -1.2113806 -1.5569405 -1.0245434 -1.0526578 -3025.8194 0 1027900 -3025.8194 -3025.8194 0.021842551 0.080302552 -0.022829254 0.0080543555 -3025.8194 0 1028000 -3025.8194 -3025.8194 0.00069735575 -0.00072199949 0.0026264002 0.00018766656 -3025.8194 0 1028100 -3025.8194 -3025.8194 5.0562283e-06 9.1935261e-06 8.4097908e-06 -2.4346321e-06 -3025.8194 0 1028144 -3025.8194 -3025.8194 -2.3978799e-07 -3.5161055e-07 5.2112406e-09 -3.7296465e-07 -3025.8194 0 Loop time of 3.22124 on 1 procs for 826 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 = -3025.49952683 -3025.81937943 -3025.81937943 Force two-norm initial, final = 35.2041 5.19299e-10 Force max component initial, final = 33.5206 3.54133e-10 Final line search alpha, max atom move = 1 3.54133e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2662 | 2.2662 | 2.2662 | 0.0 | 70.35 Neigh | 0.5507 | 0.5507 | 0.5507 | 0.0 | 17.10 Comm | 0.093339 | 0.093339 | 0.093339 | 0.0 | 2.90 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.03 Other | | 0.3098 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1028144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028144 -3028.0048 -3028.0048 -11587.498 -4597.9618 2804.758 -32969.291 -3028.0048 0 1028200 -3028.2786 -3028.2786 -591.55264 299.01113 -343.12693 -1730.5421 -3028.2786 0 1028300 -3028.2869 -3028.2869 160.57053 470.64361 121.02401 -109.95602 -3028.2869 0 1028400 -3028.287 -3028.287 6.8761666 -9.6153765 22.021878 8.2219988 -3028.287 0 1028500 -3028.287 -3028.287 2.9843322 1.629861 4.3655361 2.9575994 -3028.287 0 1028600 -3028.287 -3028.287 -2.1261498 -1.0759907 -4.1737615 -1.1286973 -3028.287 0 1028700 -3028.287 -3028.287 0.079939567 0.13322294 0.051470404 0.055125356 -3028.287 0 1028800 -3028.287 -3028.287 0.025447252 0.053274486 0.015094423 0.0079728454 -3028.287 0 1028900 -3028.287 -3028.287 0.0004935556 0.0023157772 -0.0014470915 0.00061198115 -3028.287 0 1029000 -3028.287 -3028.287 -1.1479509e-06 -3.8853094e-06 5.4378391e-07 -1.0232728e-07 -3028.287 0 1029017 -3028.287 -3028.287 4.5375961e-08 -1.0975224e-08 1.7247331e-07 -2.5370206e-08 -3028.287 0 Loop time of 3.33413 on 1 procs for 873 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 = -3028.00477911 -3028.28704713 -3028.28704713 Force two-norm initial, final = 33.1717 2.36558e-10 Force max component initial, final = 31.2818 1.63546e-10 Final line search alpha, max atom move = 1 1.63546e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3354 | 2.3354 | 2.3354 | 0.0 | 70.04 Neigh | 0.56987 | 0.56987 | 0.56987 | 0.0 | 17.09 Comm | 0.15726 | 0.15726 | 0.15726 | 0.0 | 4.72 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.03 Other | | 0.2703 | | | 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: 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 = 248 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029017 -3030.1663 -3030.1663 -10036.327 -6560.806 4270.3764 -27818.553 -3030.1663 0 1029100 -3030.3628 -3030.3628 -200.79979 -359.85807 -110.95446 -131.58682 -3030.3628 0 1029200 -3030.3643 -3030.3643 -54.618716 -56.072737 -14.183753 -93.599657 -3030.3643 0 1029300 -3030.3644 -3030.3644 3.8921053 -3.4959433 94.277469 -79.105209 -3030.3644 0 1029400 -3030.3644 -3030.3644 -0.90388474 30.004444 -34.804343 2.0882445 -3030.3644 0 1029500 -3030.3644 -3030.3644 -1.8139001 3.2456786 -7.6044787 -1.0829004 -3030.3644 0 1029600 -3030.3644 -3030.3644 1.9530065 5.222118 0.80845958 -0.17155821 -3030.3644 0 1029615 -3030.3644 -3030.3644 -0.023488603 0.009631256 0.16294606 -0.24304312 -3030.3644 0 Loop time of 2.61815 on 1 procs for 598 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.16633474 -3030.36440136 -3030.36440136 Force two-norm initial, final = 28.6321 0.000383665 Force max component initial, final = 26.3798 0.000230501 Final line search alpha, max atom move = 1 0.000230501 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 62.67 Neigh | 0.62314 | 0.62314 | 0.62314 | 0.0 | 23.80 Comm | 0.094236 | 0.094236 | 0.094236 | 0.0 | 3.60 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.03 Other | | 0.259 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 294 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 : 1029615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029615 -3031.6796 -3031.6796 -7144.214 -8666.6725 6182.1776 -18948.147 -3031.6796 0 1029700 -3031.7698 -3031.7698 -260.41757 -207.58273 64.359398 -638.02936 -3031.7698 0 1029800 -3031.771 -3031.771 -94.046636 -159.56321 20.391785 -142.96848 -3031.771 0 1029900 -3031.771 -3031.771 -4.2273316 -39.401214 18.836906 7.882314 -3031.771 0 1030000 -3031.771 -3031.771 0.083409035 -2.2649195 -1.0202388 3.5353854 -3031.771 0 1030100 -3031.771 -3031.771 -19.197048 -36.097325 -17.71173 -3.7820897 -3031.771 0 1030196 -3031.771 -3031.771 -0.064670744 0.13822196 0.14144463 -0.47367883 -3031.771 0 Loop time of 2.47168 on 1 procs for 581 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 = -3031.67959017 -3031.770991 -3031.770991 Force two-norm initial, final = 21.3813 0.000650412 Force max component initial, final = 17.96 0.000449015 Final line search alpha, max atom move = 1 0.000449015 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 66.81 Neigh | 0.52218 | 0.52218 | 0.52218 | 0.0 | 21.13 Comm | 0.095533 | 0.095533 | 0.095533 | 0.0 | 3.87 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.03 Other | | 0.2018 | | | 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: 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 = 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 : 1030196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030196 -3032.3317 -3032.3317 -2898.7252 -8972.2197 8065.9144 -7789.8701 -3032.3317 0 1030200 -3032.3414 -3032.3414 5012.7864 2337.5851 5921.0352 6779.7389 -3032.3414 0 1030300 -3032.3487 -3032.3487 340.7372 170.84495 574.54173 276.8249 -3032.3487 0 1030400 -3032.3488 -3032.3488 12.870912 3.5758013 21.473429 13.563506 -3032.3488 0 1030500 -3032.3488 -3032.3488 7.5335798 -7.7319777 14.27798 16.054738 -3032.3488 0 1030600 -3032.3488 -3032.3488 -0.092297889 -1.3942243 0.15070711 0.96662357 -3032.3488 0 1030700 -3032.3488 -3032.3488 -1.3098154 -1.9286449 -0.82966112 -1.1711403 -3032.3488 0 1030800 -3032.3488 -3032.3488 -0.084075803 -0.064232381 -0.081800412 -0.10619461 -3032.3488 0 1030900 -3032.3488 -3032.3488 0.0055284207 -0.14859239 0.074085685 0.091091969 -3032.3488 0 1031000 -3032.3488 -3032.3488 7.2274727e-05 -0.0002632214 0.0017298636 -0.001249818 -3032.3488 0 1031100 -3032.3488 -3032.3488 4.7675368e-07 -5.7600231e-08 2.4038886e-06 -9.1602729e-07 -3032.3488 0 1031173 -3032.3488 -3032.3488 1.3050905e-07 1.1626193e-07 8.4525647e-08 1.9073958e-07 -3032.3488 0 Loop time of 3.66264 on 1 procs for 977 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 = -3032.33167367 -3032.3487843 -3032.3487843 Force two-norm initial, final = 13.8191 3.72718e-10 Force max component initial, final = 8.50176 1.80746e-10 Final line search alpha, max atom move = 1 1.80746e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6768 | 2.6768 | 2.6768 | 0.0 | 73.08 Neigh | 0.48441 | 0.48441 | 0.48441 | 0.0 | 13.23 Comm | 0.16365 | 0.16365 | 0.16365 | 0.0 | 4.47 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0056584 | 0.0056584 | 0.0056584 | 0.0 | 0.15 Other | | 0.3319 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 1031173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031173 -3032.1552 -3032.1552 1003.0484 -8934.7997 9281.9128 2662.0319 -3032.1552 0 1031200 -3032.159 -3032.159 12.010874 -206.58012 -29.9342 272.54694 -3032.159 0 1031300 -3032.1592 -3032.1592 4.3041683 -27.14666 29.812463 10.246701 -3032.1592 0 1031400 -3032.1592 -3032.1592 -11.606178 -14.115071 -9.455289 -11.248175 -3032.1592 0 1031500 -3032.1592 -3032.1592 -8.5465487 -6.6133222 -11.9978 -7.0285235 -3032.1592 0 1031600 -3032.1592 -3032.1592 -1.0469448 -1.4954078 -0.69747505 -0.94795143 -3032.1592 0 1031700 -3032.1592 -3032.1592 -0.17538072 -0.18214405 -0.091080811 -0.25291731 -3032.1592 0 1031800 -3032.1592 -3032.1592 -0.30949013 -0.1824278 -0.40886167 -0.33718093 -3032.1592 0 1031900 -3032.1592 -3032.1592 0.039366689 -0.18842889 0.30678469 -0.00025573075 -3032.1592 0 1031962 -3032.1592 -3032.1592 0.0074333406 0.01149375 0.0019653054 0.0088409664 -3032.1592 0 Loop time of 2.87874 on 1 procs for 789 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 = -3032.15518603 -3032.15919971 -3032.15919971 Force two-norm initial, final = 12.4917 2.14116e-05 Force max component initial, final = 8.7942 1.08933e-05 Final line search alpha, max atom move = 1 1.08933e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1839 | 2.1839 | 2.1839 | 0.0 | 75.86 Neigh | 0.29452 | 0.29452 | 0.29452 | 0.0 | 10.23 Comm | 0.16797 | 0.16797 | 0.16797 | 0.0 | 5.84 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.04 Other | | 0.2311 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 1031962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031962 -3031.4066 -3031.4066 3938.8846 -8081.8657 9568.8822 10329.637 -3031.4066 0 1032000 -3031.4313 -3031.4313 -1399.1926 -1598.6002 -1163.9783 -1434.9994 -3031.4313 0 1032100 -3031.433 -3031.433 -33.292856 36.623386 -19.41529 -117.08666 -3031.433 0 1032200 -3031.433 -3031.433 -15.859114 -26.965769 -7.5660277 -13.045544 -3031.433 0 1032300 -3031.433 -3031.433 -4.1641828 -0.21618375 -3.9739875 -8.3023772 -3031.433 0 1032400 -3031.433 -3031.433 -3.7264356 -4.7648098 -3.1709506 -3.2435465 -3031.433 0 1032500 -3031.433 -3031.433 -0.6125652 -0.77277645 -0.54838121 -0.51653793 -3031.433 0 1032600 -3031.433 -3031.433 -0.10768907 -0.14367579 -0.15544062 -0.023950816 -3031.433 0 1032623 -3031.433 -3031.433 0.086245125 0.084072983 0.040585439 0.13407695 -3031.433 0 Loop time of 2.5742 on 1 procs for 661 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 = -3031.40658192 -3031.43300917 -3031.43300917 Force two-norm initial, final = 15.7118 0.000225094 Force max component initial, final = 9.78724 0.000127031 Final line search alpha, max atom move = 1 0.000127031 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7717 | 1.7717 | 1.7717 | 0.0 | 68.83 Neigh | 0.45285 | 0.45285 | 0.45285 | 0.0 | 17.59 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 4.45 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.03 Other | | 0.2341 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 1032623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032623 -3030.3963 -3030.3963 5669.0545 -6588.1397 9033.1201 14562.183 -3030.3963 0 1032700 -3030.4425 -3030.4425 -784.78604 -656.93499 -1663.8805 -33.54267 -3030.4425 0 1032800 -3030.4442 -3030.4442 -9.0649023 -10.283547 -0.8711067 -16.040054 -3030.4442 0 1032900 -3030.4442 -3030.4442 -3.5263965 -1.5059657 -4.3282799 -4.7449438 -3030.4442 0 1033000 -3030.4442 -3030.4442 0.29356477 -1.1746063 -3.0189803 5.0742809 -3030.4442 0 1033100 -3030.4442 -3030.4442 0.60776702 0.90154972 -0.55955426 1.4813056 -3030.4442 0 1033200 -3030.4442 -3030.4442 0.23440133 0.37577708 0.071159552 0.25626735 -3030.4442 0 1033300 -3030.4442 -3030.4442 -0.14000198 0.30080649 -0.52818706 -0.19262536 -3030.4442 0 1033400 -3030.4442 -3030.4442 0.0011458143 -0.021024917 0.012327467 0.012134893 -3030.4442 0 1033500 -3030.4442 -3030.4442 0.0062420706 -0.00043775809 0.025317377 -0.0061534065 -3030.4442 0 1033600 -3030.4442 -3030.4442 0.0018979421 0.0033562993 0.0024858265 -0.00014829943 -3030.4442 0 1033608 -3030.4442 -3030.4442 0.00069187752 0.00041018418 0.00089778972 0.00076765867 -3030.4442 0 Loop time of 3.64161 on 1 procs for 985 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 = -3030.39628931 -3030.44422522 -3030.44422522 Force two-norm initial, final = 17.9516 1.44266e-06 Force max component initial, final = 13.7996 8.5083e-07 Final line search alpha, max atom move = 1 8.5083e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8317 | 2.8317 | 2.8317 | 0.0 | 77.76 Neigh | 0.35796 | 0.35796 | 0.35796 | 0.0 | 9.83 Comm | 0.11624 | 0.11624 | 0.11624 | 0.0 | 3.19 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.03 Other | | 0.3342 | | | 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: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033608 -3029.3633 -3029.3633 6116.047 -5374.6232 7968.2182 15754.546 -3029.3633 0 1033700 -3029.4153 -3029.4153 -1002.1967 -899.35178 -1025.842 -1081.3964 -3029.4153 0 1033800 -3029.4158 -3029.4158 -1.3539394 -20.067334 15.112407 0.89310837 -3029.4158 0 1033900 -3029.4158 -3029.4158 -1.9329051 1.2360915 0.12312381 -7.1579306 -3029.4158 0 1034000 -3029.4158 -3029.4158 -0.6378719 -1.3456849 1.7773635 -2.3452943 -3029.4158 0 1034100 -3029.4158 -3029.4158 -0.70246576 -0.079077891 -0.45461474 -1.5737047 -3029.4158 0 1034200 -3029.4158 -3029.4158 -0.28971678 -1.0129386 -0.2098628 0.35365108 -3029.4158 0 1034300 -3029.4158 -3029.4158 -0.51531162 -0.44280647 -0.54485626 -0.55827215 -3029.4158 0 1034400 -3029.4158 -3029.4158 0.10525244 0.49815627 -0.43991429 0.25751533 -3029.4158 0 1034500 -3029.4158 -3029.4158 0.0025138902 0.003495599 -0.0054472749 0.0094933465 -3029.4158 0 1034600 -3029.4158 -3029.4158 3.1470465e-05 5.616958e-05 4.1927696e-06 3.4049046e-05 -3029.4158 0 1034700 -3029.4158 -3029.4158 -1.0026226e-06 -5.2955837e-07 -6.7216481e-07 -1.8061445e-06 -3029.4158 0 1034713 -3029.4158 -3029.4158 3.4889416e-07 5.1805748e-07 1.7082666e-07 3.5779833e-07 -3029.4158 0 Loop time of 4.06995 on 1 procs for 1105 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 = -3029.36332124 -3029.41582021 -3029.41582021 Force two-norm initial, final = 18.0983 8.10644e-10 Force max component initial, final = 14.9328 4.91224e-10 Final line search alpha, max atom move = 1 4.91224e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0369 | 3.0369 | 3.0369 | 0.0 | 74.62 Neigh | 0.4281 | 0.4281 | 0.4281 | 0.0 | 10.52 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 3.59 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.03 Other | | 0.4571 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 208 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034713 -3028.4498 -3028.4498 5246.6686 -4289.0639 6293.4319 13735.638 -3028.4498 0 1034800 -3028.491 -3028.491 124.51344 -60.730453 102.18675 332.08402 -3028.491 0 1034900 -3028.4915 -3028.4915 -21.970833 -27.401256 3.6697824 -42.181025 -3028.4915 0 1035000 -3028.4915 -3028.4915 34.607646 26.233252 91.786945 -14.19726 -3028.4915 0 1035100 -3028.4915 -3028.4915 -0.58330021 -0.79627988 0.54426908 -1.4978898 -3028.4915 0 1035200 -3028.4915 -3028.4915 0.10350748 0.17019749 0.049028926 0.091296013 -3028.4915 0 1035300 -3028.4915 -3028.4915 -0.075499978 -0.067779372 -0.091691508 -0.067029055 -3028.4915 0 1035400 -3028.4915 -3028.4915 -0.0023094979 0.0028092743 -0.027732375 0.017994607 -3028.4915 0 1035500 -3028.4915 -3028.4915 0.00015621686 0.00016448909 0.00018631744 0.00011784405 -3028.4915 0 1035550 -3028.4915 -3028.4915 -1.4676478e-09 -1.6854189e-05 1.1104704e-05 5.7450824e-06 -3028.4915 0 Loop time of 3.18991 on 1 procs for 837 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 = -3028.44979838 -3028.49146866 -3028.49146866 Force two-norm initial, final = 15.4593 1.99505e-08 Force max component initial, final = 13.0222 1.59838e-08 Final line search alpha, max atom move = 1 1.59838e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3114 | 2.3114 | 2.3114 | 0.0 | 72.46 Neigh | 0.49615 | 0.49615 | 0.49615 | 0.0 | 15.55 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 3.84 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.03 Other | | 0.2586 | | | 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: 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 = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035550 -3027.7304 -3027.7304 4183.6622 -3063.232 4669.0577 10945.161 -3027.7304 0 1035600 -3027.7555 -3027.7555 -51.527783 -103.02639 -59.918106 8.3611482 -3027.7555 0 1035700 -3027.7567 -3027.7567 -25.272521 31.70538 -79.267324 -28.255621 -3027.7567 0 1035800 -3027.7568 -3027.7568 -13.702489 -16.146128 7.5462454 -32.507583 -3027.7568 0 1035900 -3027.7568 -3027.7568 7.8398909 -0.19282683 17.300881 6.411619 -3027.7568 0 1036000 -3027.7568 -3027.7568 -3.3969658 -4.9917836 -5.1415991 -0.057514625 -3027.7568 0 1036100 -3027.7568 -3027.7568 -1.1819483 -1.1479335 -2.3284709 -0.069440553 -3027.7568 0 1036200 -3027.7568 -3027.7568 -0.039646399 0.0074121981 -0.50183789 0.37548649 -3027.7568 0 1036226 -3027.7568 -3027.7568 0.24450253 -0.23646301 0.68963533 0.28033527 -3027.7568 0 Loop time of 2.79561 on 1 procs for 676 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 = -3027.73041576 -3027.75676018 -3027.75676018 Force two-norm initial, final = 12.1066 0.000803785 Force max component initial, final = 10.3789 0.000654039 Final line search alpha, max atom move = 1 0.000654039 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8421 | 1.8421 | 1.8421 | 0.0 | 65.89 Neigh | 0.57483 | 0.57483 | 0.57483 | 0.0 | 20.56 Comm | 0.098009 | 0.098009 | 0.098009 | 0.0 | 3.51 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.03 Other | | 0.2797 | | | 10.00 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: 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 = 258 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 : 1036226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036226 -3027.2481 -3027.2481 2820.8378 -1874.0123 2962.4231 7374.1025 -3027.2481 0 1036300 -3027.26 -3027.26 -51.603649 -82.047621 10.641568 -83.404896 -3027.26 0 1036400 -3027.2601 -3027.2601 35.290509 62.064584 39.075727 4.7312147 -3027.2601 0 1036500 -3027.2601 -3027.2601 -1.7735107 -1.9490666 -1.0048325 -2.3666331 -3027.2601 0 1036600 -3027.2601 -3027.2601 -0.020939022 -0.030324451 0.14351857 -0.17601118 -3027.2601 0 1036700 -3027.2601 -3027.2601 0.010188026 0.034178477 0.0050294783 -0.0086438784 -3027.2601 0 1036800 -3027.2601 -3027.2601 0.0050678173 0.0057517743 0.0048866745 0.004565003 -3027.2601 0 1036894 -3027.2601 -3027.2601 0.0007036311 0.00083999572 0.00047432345 0.00079657414 -3027.2601 0 Loop time of 2.5095 on 1 procs for 668 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 = -3027.24805229 -3027.26014478 -3027.26014478 Force two-norm initial, final = 8.05333 1.22484e-06 Force max component initial, final = 6.99375 7.9679e-07 Final line search alpha, max atom move = 1 7.9679e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8145 | 1.8145 | 1.8145 | 0.0 | 72.30 Neigh | 0.36419 | 0.36419 | 0.36419 | 0.0 | 14.51 Comm | 0.098378 | 0.098378 | 0.098378 | 0.0 | 3.92 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.03 Other | | 0.2315 | | | 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: 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 = 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 : 1036894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036894 -3027.0226 -3027.0226 1258.9572 -994.53198 1336.4834 3434.9203 -3027.0226 0 1036900 -3027.0244 -3027.0244 -54.894553 -735.83095 1129.3484 -558.20107 -3027.0244 0 1037000 -3027.0253 -3027.0253 -77.838655 -119.21492 -77.20517 -37.095872 -3027.0253 0 1037100 -3027.0253 -3027.0253 -0.30025036 14.080653 -8.7076312 -6.273773 -3027.0253 0 1037200 -3027.0253 -3027.0253 -0.25917323 -0.28980087 -0.29152081 -0.19619801 -3027.0253 0 1037300 -3027.0253 -3027.0253 -0.0033271258 -0.01289924 -0.0024983336 0.0054161965 -3027.0253 0 1037346 -3027.0253 -3027.0253 0.016776183 0.0077991162 0.034541252 0.0079881811 -3027.0253 0 Loop time of 1.76227 on 1 procs for 452 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 = -3027.02259946 -3027.02531443 -3027.02531443 Force two-norm initial, final = 3.76883 3.97044e-05 Force max component initial, final = 3.25813 3.27649e-05 Final line search alpha, max atom move = 1 3.27649e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 69.63 Neigh | 0.3143 | 0.3143 | 0.3143 | 0.0 | 17.84 Comm | 0.062845 | 0.062845 | 0.062845 | 0.0 | 3.57 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.016684 | 0.016684 | 0.016684 | 0.0 | 0.95 Other | | 0.1413 | | | 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: 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 = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037346 -3027.0611 -3027.0611 -224.55006 16.921694 -197.75734 -492.81455 -3027.0611 0 1037400 -3027.0612 -3027.0612 1.7194482 -33.136155 -0.85178777 39.146288 -3027.0612 0 1037500 -3027.0612 -3027.0612 0.97731713 2.5935843 3.778947 -3.4405799 -3027.0612 0 1037600 -3027.0612 -3027.0612 -1.3716301 -0.025541841 -4.3527686 0.2634202 -3027.0612 0 1037700 -3027.0612 -3027.0612 -0.74974753 -0.39115007 -0.85076878 -1.0073237 -3027.0612 0 1037800 -3027.0612 -3027.0612 0.035876676 -0.017987065 0.037447621 0.088169473 -3027.0612 0 1037900 -3027.0612 -3027.0612 0.0054826459 0.014365044 -0.0079133087 0.009996202 -3027.0612 0 1038000 -3027.0612 -3027.0612 3.4400887e-06 4.7325101e-06 7.2088737e-06 -1.6211175e-06 -3027.0612 0 1038059 -3027.0612 -3027.0612 -8.4481235e-07 -4.9637115e-07 -6.6040224e-07 -1.3776636e-06 -3027.0612 0 Loop time of 2.48611 on 1 procs for 713 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 = -3027.06112999 -3027.06117833 -3027.06117833 Force two-norm initial, final = 0.521055 2.08499e-09 Force max component initial, final = 0.467474 1.30682e-09 Final line search alpha, max atom move = 1 1.30682e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9373 | 1.9373 | 1.9373 | 0.0 | 77.92 Neigh | 0.18123 | 0.18123 | 0.18123 | 0.0 | 7.29 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 5.07 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.04 Other | | 0.2404 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1038059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038059 -3027.3608 -3027.3608 -1612.3126 1105.6267 -1663.5014 -4279.0631 -3027.3608 0 1038100 -3027.3648 -3027.3648 -46.575969 40.465057 -488.64428 308.45131 -3027.3648 0 1038200 -3027.365 -3027.365 -6.8620711 -7.2963251 -3.6837259 -9.6061623 -3027.365 0 1038300 -3027.365 -3027.365 6.0117788 3.7069324 10.426128 3.9022761 -3027.365 0 1038400 -3027.365 -3027.365 1.9442762 1.4231314 -0.43713493 4.8468323 -3027.365 0 1038500 -3027.365 -3027.365 -0.001699103 -0.0061474741 -0.002390746 0.003440911 -3027.365 0 1038511 -3027.365 -3027.365 -0.012441483 0.0088535727 -0.0041642791 -0.042013742 -3027.365 0 Loop time of 1.89098 on 1 procs for 452 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 = -3027.36081535 -3027.36503949 -3027.36503949 Force two-norm initial, final = 4.65697 4.23793e-05 Force max component initial, final = 4.059 3.98535e-05 Final line search alpha, max atom move = 1 3.98535e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 61.78 Neigh | 0.44446 | 0.44446 | 0.44446 | 0.0 | 23.50 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 6.69 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.03 Other | | 0.1509 | | | 7.98 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 174 Dangerous builds = 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 : 1038511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038511 -3027.9134 -3027.9134 -3056.3904 2063.0888 -3203.9351 -8028.325 -3027.9134 0 1038600 -3027.9279 -3027.9279 13.119164 230.59437 89.488848 -280.72572 -3027.9279 0 1038700 -3027.9281 -3027.9281 5.3139264 -4.673464 6.3358977 14.279346 -3027.9281 0 1038800 -3027.9281 -3027.9281 0.32958413 7.0738695 0.41226653 -6.4973836 -3027.9281 0 1038900 -3027.9281 -3027.9281 0.29756125 0.41672049 0.16349889 0.31246438 -3027.9281 0 1039000 -3027.9281 -3027.9281 0.40349602 -0.11084174 0.52776302 0.79356676 -3027.9281 0 1039100 -3027.9281 -3027.9281 0.32057468 0.33006845 0.11550083 0.51615477 -3027.9281 0 1039200 -3027.9281 -3027.9281 0.20590415 0.10416792 0.82618899 -0.31264445 -3027.9281 0 1039300 -3027.9281 -3027.9281 -0.10149677 -0.13112774 0.041394118 -0.21475668 -3027.9281 0 1039346 -3027.9281 -3027.9281 -0.0080100164 -0.016961035 -0.043813306 0.036744292 -3027.9281 0 Loop time of 3.07937 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 = -3027.91343592 -3027.92810467 -3027.92810467 Force two-norm initial, final = 8.74879 7.00228e-05 Force max component initial, final = 7.61492 4.15527e-05 Final line search alpha, max atom move = 1 4.15527e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1858 | 2.1858 | 2.1858 | 0.0 | 70.98 Neigh | 0.47724 | 0.47724 | 0.47724 | 0.0 | 15.50 Comm | 0.076004 | 0.076004 | 0.076004 | 0.0 | 2.47 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.03 Other | | 0.3391 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 186 Dangerous builds = 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 : 1039346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039346 -3028.6934 -3028.6934 -4055.245 3234.9535 -4566.9704 -10833.718 -3028.6934 0 1039400 -3028.7207 -3028.7207 -1012.135 -615.63159 -1324.3987 -1096.3747 -3028.7207 0 1039500 -3028.7217 -3028.7217 56.420397 75.089342 24.916461 69.255388 -3028.7217 0 1039600 -3028.7217 -3028.7217 11.84151 21.774826 -0.075733847 13.82544 -3028.7217 0 1039700 -3028.7217 -3028.7217 5.6084558 6.73079 2.2978771 7.7967001 -3028.7217 0 1039800 -3028.7217 -3028.7217 -0.038234007 0.089721209 -0.15123989 -0.053183336 -3028.7217 0 1039900 -3028.7217 -3028.7217 -0.10100985 -0.11323904 0.019368273 -0.20915877 -3028.7217 0 1040000 -3028.7217 -3028.7217 -0.0027413349 -0.0043442841 0.0003513996 -0.0042311202 -3028.7217 0 1040100 -3028.7217 -3028.7217 -9.786582e-05 0.00092926629 0.00096435007 -0.0021872138 -3028.7217 0 1040110 -3028.7217 -3028.7217 -0.00025945517 0.00076595025 0.0013058593 -0.0028501751 -3028.7217 0 Loop time of 2.46675 on 1 procs for 764 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 = -3028.69340899 -3028.72173959 -3028.72173959 Force two-norm initial, final = 12.0154 3.58342e-06 Force max component initial, final = 10.2745 2.70315e-06 Final line search alpha, max atom move = 1 2.70315e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7833 | 1.7833 | 1.7833 | 0.0 | 72.29 Neigh | 0.31209 | 0.31209 | 0.31209 | 0.0 | 12.65 Comm | 0.068349 | 0.068349 | 0.068349 | 0.0 | 2.77 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.04 Other | | 0.3018 | | | 12.24 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: 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 = 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 : 1040110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040110 -3029.6469 -3029.6469 -4941.3546 4197.2337 -5957.4463 -13063.851 -3029.6469 0 1040200 -3029.6883 -3029.6883 301.03565 -226.16111 222.2371 907.03096 -3029.6883 0 1040300 -3029.6889 -3029.6889 45.084434 -143.97142 246.7005 32.524223 -3029.6889 0 1040400 -3029.6889 -3029.6889 -39.85187 32.444521 -116.51264 -35.487495 -3029.6889 0 1040500 -3029.6889 -3029.6889 -3.0617734 -7.5152316 1.0312817 -2.7013703 -3029.6889 0 1040600 -3029.6889 -3029.6889 -6.4906642 -17.080216 21.214408 -23.606185 -3029.6889 0 1040700 -3029.6889 -3029.6889 0.45416339 0.60884505 0.30822478 0.44542033 -3029.6889 0 1040800 -3029.6889 -3029.6889 -0.25350728 -0.28106424 -0.022089639 -0.45736795 -3029.6889 0 1040900 -3029.6889 -3029.6889 -0.00019852927 -0.00099776096 9.1891963e-05 0.00031028119 -3029.6889 0 1041000 -3029.6889 -3029.6889 -1.784708e-07 2.0270517e-06 -4.5138942e-06 1.9514301e-06 -3029.6889 0 1041100 -3029.6889 -3029.6889 -2.2753796e-07 -1.8690095e-07 2.8547738e-07 -7.8119031e-07 -3029.6889 0 1041185 -3029.6889 -3029.6889 -1.705707e-07 -3.4331309e-07 3.4094551e-07 -5.0934452e-07 -3029.6889 0 Loop time of 3.94429 on 1 procs for 1075 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 = -3029.64693567 -3029.6889106 -3029.6889106 Force two-norm initial, final = 14.7233 6.73478e-10 Force max component initial, final = 12.3874 4.8299e-10 Final line search alpha, max atom move = 1 4.8299e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7831 | 2.7831 | 2.7831 | 0.0 | 70.56 Neigh | 0.54717 | 0.54717 | 0.54717 | 0.0 | 13.87 Comm | 0.16387 | 0.16387 | 0.16387 | 0.0 | 4.15 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.03 Other | | 0.4486 | | | 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: 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 = 213 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041185 -3030.683 -3030.683 -5475.7367 5257.3786 -7261.4826 -14423.106 -3030.683 0 1041200 -3030.7235 -3030.7235 507.39152 2764.0116 -1982.0098 740.17277 -3030.7235 0 1041300 -3030.7321 -3030.7321 -173.96941 -55.070035 -155.96976 -310.86842 -3030.7321 0 1041400 -3030.7326 -3030.7326 14.193898 14.541308 14.492486 13.547901 -3030.7326 0 1041500 -3030.7326 -3030.7326 1.4092948 -0.482863 1.9657154 2.7450319 -3030.7326 0 1041600 -3030.7326 -3030.7326 -0.093663124 -3.7320647 2.5132519 0.93782346 -3030.7326 0 1041685 -3030.7326 -3030.7326 -0.52716818 -1.1453807 0.11208992 -0.54821377 -3030.7326 0 Loop time of 1.48582 on 1 procs for 500 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 = -3030.68303837 -3030.73263681 -3030.73263681 Force two-norm initial, final = 16.6494 0.00125392 Force max component initial, final = 13.6733 0.00108541 Final line search alpha, max atom move = 1 0.00108541 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92881 | 0.92881 | 0.92881 | 0.0 | 62.51 Neigh | 0.33407 | 0.33407 | 0.33407 | 0.0 | 22.48 Comm | 0.04221 | 0.04221 | 0.04221 | 0.0 | 2.84 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.04 Other | | 0.18 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1041685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041685 -3031.6478 -3031.6478 -4858.158 6505.6789 -8363.8013 -12716.352 -3031.6478 0 1041700 -3031.6822 -3031.6822 -1981.8599 -51.638415 -3620.3863 -2273.5549 -3031.6822 0 1041800 -3031.6892 -3031.6892 38.316453 46.155591 43.725981 25.067788 -3031.6892 0 1041900 -3031.6893 -3031.6893 -0.87226003 14.41297 -17.447018 0.41726869 -3031.6893 0 1042000 -3031.6893 -3031.6893 5.410026 -3.2037819 12.40869 7.0251699 -3031.6893 0 1042100 -3031.6894 -3031.6894 2.6518131 0.46932495 0.77554379 6.7105706 -3031.6894 0 1042200 -3031.6894 -3031.6894 0.95129348 0.67467335 0.78754621 1.3916609 -3031.6894 0 1042300 -3031.6894 -3031.6894 0.12506376 0.30824431 0.34354659 -0.27659963 -3031.6894 0 1042400 -3031.6894 -3031.6894 0.24959351 0.071528809 0.42025875 0.25699297 -3031.6894 0 1042500 -3031.6894 -3031.6894 -0.00018306413 -0.00071448097 -0.0018878212 0.0020531098 -3031.6894 0 1042600 -3031.6894 -3031.6894 -1.5980606e-06 6.955894e-05 -4.0620946e-05 -3.3732176e-05 -3031.6894 0 1042700 -3031.6894 -3031.6894 2.0901231e-07 1.777999e-07 3.688588e-07 8.0378223e-08 -3031.6894 0 1042731 -3031.6894 -3031.6894 2.6976958e-08 6.3795082e-08 1.4564481e-08 2.571311e-09 -3031.6894 0 Loop time of 3.00201 on 1 procs for 1046 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 = -3031.64778996 -3031.68935029 -3031.68935029 Force two-norm initial, final = 16.1643 8.02017e-11 Force max component initial, final = 12.0525 6.04396e-11 Final line search alpha, max atom move = 1 6.04396e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2107 | 2.2107 | 2.2107 | 0.0 | 73.64 Neigh | 0.36712 | 0.36712 | 0.36712 | 0.0 | 12.23 Comm | 0.13172 | 0.13172 | 0.13172 | 0.0 | 4.39 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.04 Other | | 0.2908 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 188 Dangerous builds = 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 : 1042731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042731 -3032.3031 -3032.3031 -3194.2185 7898.1817 -9016.0799 -8464.7572 -3032.3031 0 1042800 -3032.3224 -3032.3224 -681.43805 -291.95346 -794.81091 -957.54978 -3032.3224 0 1042900 -3032.3229 -3032.3229 -36.973957 -25.506142 -31.15516 -54.260569 -3032.3229 0 1043000 -3032.3229 -3032.3229 3.8977288 3.1016713 4.8258841 3.7656311 -3032.3229 0 1043100 -3032.3229 -3032.3229 1.424707 -5.0046411 5.1457173 4.1330448 -3032.3229 0 1043200 -3032.3229 -3032.3229 0.45869775 0.075003307 0.51371999 0.78736994 -3032.3229 0 1043268 -3032.3229 -3032.3229 -0.2702798 -0.026065273 -0.41726649 -0.36750764 -3032.3229 0 Loop time of 1.35974 on 1 procs for 537 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 = -3032.30314231 -3032.32288355 -3032.32288355 Force two-norm initial, final = 14.1478 0.000628956 Force max component initial, final = 8.54373 0.000395445 Final line search alpha, max atom move = 1 0.000395445 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96403 | 0.96403 | 0.96403 | 0.0 | 70.90 Neigh | 0.22291 | 0.22291 | 0.22291 | 0.0 | 16.39 Comm | 0.047688 | 0.047688 | 0.047688 | 0.0 | 3.51 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.1243 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1043268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043268 -3032.3579 -3032.3579 -180.26878 8987.3282 -9045.3238 -482.81078 -3032.3579 0 1043300 -3032.3603 -3032.3603 -2.2675006 3.6655234 15.99598 -26.464006 -3032.3603 0 1043400 -3032.3603 -3032.3603 -1.3081635 -0.27111988 -4.8984408 1.2450702 -3032.3603 0 1043500 -3032.3603 -3032.3603 -0.0033143256 -1.428423 0.68666543 0.7318146 -3032.3603 0 1043600 -3032.3603 -3032.3603 -0.11403203 0.04032578 -0.070798194 -0.31162368 -3032.3603 0 1043608 -3032.3603 -3032.3603 -0.093585519 -0.0014573559 -0.28921086 0.0099116532 -3032.3603 0 Loop time of 1.1029 on 1 procs for 340 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.35794666 -3032.36034404 -3032.36034404 Force two-norm initial, final = 12.0911 0.000353268 Force max component initial, final = 8.57035 0.000274097 Final line search alpha, max atom move = 1 0.000274097 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86135 | 0.86135 | 0.86135 | 0.0 | 78.10 Neigh | 0.076632 | 0.076632 | 0.076632 | 0.0 | 6.95 Comm | 0.038711 | 0.038711 | 0.038711 | 0.0 | 3.51 Output | 0.012366 | 0.012366 | 0.012366 | 0.0 | 1.12 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.04 Other | | 0.1134 | | | 10.28 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 = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043608 -3031.5675 -3031.5675 4080.739 9520.1704 -8256.6304 10978.677 -3031.5675 0 1043700 -3031.5971 -3031.5971 -23.755488 -18.746212 -25.218768 -27.301485 -3031.5971 0 1043800 -3031.5971 -3031.5971 9.2738317 18.412588 13.644848 -4.235941 -3031.5971 0 1043900 -3031.5971 -3031.5971 7.8527721 -11.510451 26.327946 8.7408218 -3031.5971 0 1044000 -3031.5971 -3031.5971 1.6806121 -0.11354074 0.85914744 4.2962297 -3031.5971 0 1044100 -3031.5971 -3031.5971 -0.67046845 -2.3712437 -0.1088424 0.46868079 -3031.5971 0 1044183 -3031.5972 -3031.5972 -0.28184211 -0.36820327 -0.71086068 0.23353762 -3031.5972 0 Loop time of 1.49172 on 1 procs for 575 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 = -3031.5674893 -3031.59715001 -3031.59715001 Force two-norm initial, final = 16.1966 0.000920093 Force max component initial, final = 10.4021 0.000673812 Final line search alpha, max atom move = 1 0.000673812 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 68.27 Neigh | 0.29729 | 0.29729 | 0.29729 | 0.0 | 19.93 Comm | 0.055513 | 0.055513 | 0.055513 | 0.0 | 3.72 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.1196 | | | 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: 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 = 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 : 1044183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044183 -3029.8939 -3029.8939 8811.6309 9199.4466 -6705.6383 23941.084 -3029.8939 0 1044200 -3030.0016 -3030.0016 -729.31055 -994.99317 -70.992631 -1121.9458 -3030.0016 0 1044300 -3030.0183 -3030.0183 -50.904772 -186.62728 -1.8920702 35.805035 -3030.0183 0 1044400 -3030.0187 -3030.0187 23.140551 39.745349 5.68853 23.987773 -3030.0187 0 1044500 -3030.0187 -3030.0187 -2.6418946 -16.768416 3.9049931 4.9377387 -3030.0187 0 1044600 -3030.0187 -3030.0187 10.012888 18.643906 8.1013526 3.2934053 -3030.0187 0 1044700 -3030.0187 -3030.0187 0.9428909 0.70423251 2.3953731 -0.27093292 -3030.0187 0 1044793 -3030.0187 -3030.0187 0.52156184 0.25162002 0.54449258 0.76857292 -3030.0187 0 Loop time of 1.6044 on 1 procs for 610 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 = -3029.89392777 -3030.01872947 -3030.01872947 Force two-norm initial, final = 26.1823 0.00103033 Force max component initial, final = 22.6872 0.000728245 Final line search alpha, max atom move = 1 0.000728245 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 64.32 Neigh | 0.36915 | 0.36915 | 0.36915 | 0.0 | 23.01 Comm | 0.075505 | 0.075505 | 0.075505 | 0.0 | 4.71 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.05 Other | | 0.1267 | | | 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: 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 = 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 : 1044793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044793 -3027.5668 -3027.5668 12656.524 7644.1406 -4934.4379 35259.869 -3027.5668 0 1044800 -3027.7408 -3027.7408 1859.4741 -491.44128 2420.8891 3648.9743 -3027.7408 0 1044900 -3027.8185 -3027.8185 -938.63142 -231.17806 -1819.1359 -765.58031 -3027.8185 0 1045000 -3027.8196 -3027.8196 -48.453513 13.883393 -65.934374 -93.309558 -3027.8196 0 1045100 -3027.8198 -3027.8198 -2.7684215 -13.400431 -19.657841 24.753007 -3027.8198 0 1045200 -3027.8198 -3027.8198 -5.0009348 -0.6496752 -5.6671272 -8.6860019 -3027.8198 0 1045300 -3027.8198 -3027.8198 1.3103593 2.0437392 0.24330107 1.6440377 -3027.8198 0 1045400 -3027.8198 -3027.8198 0.46434408 0.89092006 1.1387441 -0.63663186 -3027.8198 0 1045500 -3027.8198 -3027.8198 -0.12802215 -0.79790627 0.90390061 -0.49006077 -3027.8198 0 1045600 -3027.8198 -3027.8198 -0.0012645884 0.00012318973 3.3191602e-05 -0.0039501466 -3027.8198 0 1045700 -3027.8198 -3027.8198 -0.00013520748 0.00024814053 -0.0002071606 -0.00044660238 -3027.8198 0 1045800 -3027.8198 -3027.8198 -3.7491949e-07 -1.0318141e-06 -1.2628079e-07 3.3336389e-08 -3027.8198 0 1045843 -3027.8198 -3027.8198 4.3092189e-08 2.3476732e-08 1.1744595e-08 9.405524e-08 -3027.8198 0 Loop time of 3.55 on 1 procs for 1050 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 = -3027.56684466 -3027.81981787 -3027.81981787 Force two-norm initial, final = 36.1538 1.73707e-10 Force max component initial, final = 33.4241 8.91469e-11 Final line search alpha, max atom move = 1 8.91469e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.613 | 2.613 | 2.613 | 0.0 | 73.61 Neigh | 0.56812 | 0.56812 | 0.56812 | 0.0 | 16.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 3.63 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.03 Other | | 0.2386 | | | 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: 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 = 268 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045843 -3024.9458 -3024.9458 14950.516 5542.4669 -3261.9886 42571.07 -3024.9458 0 1045900 -3025.2834 -3025.2834 876.20597 859.01097 2978.9307 -1209.3238 -3025.2834 0 1046000 -3025.2932 -3025.2932 63.795145 85.212105 54.122024 52.051306 -3025.2932 0 1046100 -3025.2933 -3025.2933 1.2414794 -1.1625762 40.253114 -35.3661 -3025.2933 0 1046200 -3025.2934 -3025.2934 1.9151824 1.8497235 2.1358902 1.7599335 -3025.2934 0 1046300 -3025.2934 -3025.2934 -3.0190722 -6.4142422 -1.8922031 -0.75077129 -3025.2934 0 1046400 -3025.2934 -3025.2934 -1.010377 -1.3678638 0.068406184 -1.7316734 -3025.2934 0 1046500 -3025.2934 -3025.2934 -0.060815057 0.077694989 -0.33431205 0.074171892 -3025.2934 0 1046600 -3025.2934 -3025.2934 0.00061079098 -0.01297935 0.010175336 0.0046363867 -3025.2934 0 1046700 -3025.2934 -3025.2934 -2.0648208e-05 -5.5665267e-05 0.00016495142 -0.00017123078 -3025.2934 0 1046800 -3025.2934 -3025.2934 1.8810761e-05 2.8702782e-05 1.5570624e-05 1.2158878e-05 -3025.2934 0 1046891 -3025.2934 -3025.2934 1.0627668e-07 -1.7054526e-08 1.8735631e-07 1.4852826e-07 -3025.2934 0 Loop time of 3.63651 on 1 procs for 1048 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 = -3024.94584245 -3025.29335973 -3025.29335973 Force two-norm initial, final = 42.7877 4.76103e-10 Force max component initial, final = 40.3741 1.77796e-10 Final line search alpha, max atom move = 1 1.77796e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6052 | 2.6052 | 2.6052 | 0.0 | 71.64 Neigh | 0.4777 | 0.4777 | 0.4777 | 0.0 | 13.14 Comm | 0.13111 | 0.13111 | 0.13111 | 0.0 | 3.61 Output | 0.01645 | 0.01645 | 0.01645 | 0.0 | 0.45 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.03 Other | | 0.4048 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 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 : 1046891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046891 -3022.3213 -3022.3213 15779.638 3578.5777 -1947.9445 45708.281 -3022.3213 0 1046900 -3022.6239 -3022.6239 -13774.815 -29200.771 -4975.7398 -7147.935 -3022.6239 0 1047000 -3022.704 -3022.704 607.05332 283.55398 2551.8742 -1014.2683 -3022.704 0 1047100 -3022.7052 -3022.7052 18.016742 -66.819909 114.84456 6.0255714 -3022.7052 0 1047200 -3022.7052 -3022.7052 -1.5772026 0.81975086 -2.0808491 -3.4705097 -3022.7052 0 1047300 -3022.7052 -3022.7052 3.5372141 1.0594775 4.5454217 5.0067431 -3022.7052 0 1047400 -3022.7052 -3022.7052 -0.10456452 -0.12941129 0.010620681 -0.19490295 -3022.7052 0 1047500 -3022.7052 -3022.7052 0.21811252 0.48476361 0.47038202 -0.30080808 -3022.7052 0 1047600 -3022.7052 -3022.7052 0.0041549981 -0.60279911 0.29769257 0.31757154 -3022.7052 0 1047700 -3022.7052 -3022.7052 -0.018293637 -0.0026226741 -0.03119962 -0.021058618 -3022.7052 0 1047800 -3022.7052 -3022.7052 1.7460427e-05 6.7708839e-05 -2.225707e-05 6.9295096e-06 -3022.7052 0 1047831 -3022.7052 -3022.7052 -3.1643809e-06 0.00012496575 -3.9911146e-05 -9.4547742e-05 -3022.7052 0 Loop time of 3.14608 on 1 procs for 940 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 = -3022.32125675 -3022.70521378 -3022.70521378 Force two-norm initial, final = 45.5732 1.81141e-07 Force max component initial, final = 43.3747 1.18675e-07 Final line search alpha, max atom move = 1 1.18675e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2544 | 2.2544 | 2.2544 | 0.0 | 71.66 Neigh | 0.40568 | 0.40568 | 0.40568 | 0.0 | 12.89 Comm | 0.12101 | 0.12101 | 0.12101 | 0.0 | 3.85 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.03 Other | | 0.3637 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1047831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047831 -3019.8721 -3019.8721 14959.165 1257.2351 -1113.0779 44733.337 -3019.8721 0 1047900 -3020.225 -3020.225 -5781.0352 -13639.521 -4244.6235 541.03878 -3020.225 0 1048000 -3020.2342 -3020.2342 35.432305 261.18862 141.43967 -296.33138 -3020.2342 0 1048100 -3020.2344 -3020.2344 14.830945 10.651894 -15.507169 49.34811 -3020.2344 0 1048200 -3020.2344 -3020.2344 -9.0061953 -34.503476 40.621769 -33.136879 -3020.2344 0 1048300 -3020.2344 -3020.2344 -1.3111431 -1.3582401 0.29294048 -2.8681297 -3020.2344 0 1048400 -3020.2344 -3020.2344 1.0773601 1.7350499 1.5991961 -0.1021657 -3020.2344 0 1048500 -3020.2344 -3020.2344 -0.31199697 -0.18335973 -0.8465031 0.093871911 -3020.2344 0 1048600 -3020.2344 -3020.2344 -0.019862841 -0.030642273 -0.0011298652 -0.027816385 -3020.2344 0 1048700 -3020.2344 -3020.2344 -0.0002023629 7.1112118e-05 -0.0012401729 0.0005619721 -3020.2344 0 1048785 -3020.2344 -3020.2344 -3.9400456e-06 -4.491708e-06 -5.2284931e-06 -2.0999358e-06 -3020.2344 0 Loop time of 3.37924 on 1 procs for 954 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 = -3019.87206216 -3020.23440788 -3020.23440788 Force two-norm initial, final = 44.4535 1.14114e-08 Force max component initial, final = 42.4767 4.96761e-09 Final line search alpha, max atom move = 1 4.96761e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2935 | 2.2935 | 2.2935 | 0.0 | 67.87 Neigh | 0.6331 | 0.6331 | 0.6331 | 0.0 | 18.73 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 3.62 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.03 Other | | 0.3291 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 275 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 : 1048785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048785 -3017.6666 -3017.6666 13785.609 0.62544458 -566.15969 41922.362 -3017.6666 0 1048800 -3017.9361 -3017.9361 -975.8698 -903.72674 -7.001942 -2016.8807 -3017.9361 0 1048900 -3017.9807 -3017.9807 51.563245 277.95333 -177.51779 54.254187 -3017.9807 0 1049000 -3017.9808 -3017.9808 -9.8256842 -10.098084 -6.7114175 -12.667551 -3017.9808 0 1049100 -3017.9809 -3017.9809 -6.3191097 -7.7429823 -4.2577568 -6.9565899 -3017.9809 0 1049200 -3017.9809 -3017.9809 -7.9548995 -11.023193 -7.9585565 -4.8829486 -3017.9809 0 1049300 -3017.9809 -3017.9809 0.1258429 0.14176654 0.067736447 0.16802572 -3017.9809 0 1049400 -3017.9809 -3017.9809 -0.014096893 -0.20772559 -0.039415766 0.20485068 -3017.9809 0 1049500 -3017.9809 -3017.9809 -0.32723692 -0.38887229 -0.21440512 -0.37843335 -3017.9809 0 1049600 -3017.9809 -3017.9809 0.0030931811 -0.0014639606 0.0077488594 0.0029946445 -3017.9809 0 1049700 -3017.9809 -3017.9809 1.0712481e-06 -1.4367338e-06 1.3906298e-05 -9.2558201e-06 -3017.9809 0 1049746 -3017.9809 -3017.9809 1.4443646e-06 1.4585301e-06 1.6953057e-06 1.1792581e-06 -3017.9809 0 Loop time of 3.38138 on 1 procs for 961 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 = -3017.66656068 -3017.98085539 -3017.98085539 Force two-norm initial, final = 41.5998 3.96236e-09 Force max component initial, final = 39.8328 1.61169e-09 Final line search alpha, max atom move = 1 1.61169e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5135 | 2.5135 | 2.5135 | 0.0 | 74.33 Neigh | 0.45773 | 0.45773 | 0.45773 | 0.0 | 13.54 Comm | 0.16041 | 0.16041 | 0.16041 | 0.0 | 4.74 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.03 Other | | 0.2485 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 247 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049746 -3015.7353 -3015.7353 12347.059 -695.33576 -218.79805 37955.312 -3015.7353 0 1049800 -3015.9846 -3015.9846 -2974.9848 -4558.4993 -3034.5748 -1331.8804 -3015.9846 0 1049900 -3015.9916 -3015.9916 97.638406 138.1516 -2.9656868 157.7293 -3015.9916 0 1050000 -3015.9917 -3015.9917 -30.840558 -54.080018 -23.936392 -14.505263 -3015.9917 0 1050100 -3015.9917 -3015.9917 -11.003159 -14.120244 -25.724185 6.834951 -3015.9917 0 1050200 -3015.9917 -3015.9917 -0.3907875 -0.80489289 -0.17863481 -0.1888348 -3015.9917 0 1050300 -3015.9917 -3015.9917 1.3425311 1.2248894 3.4757376 -0.67303375 -3015.9917 0 1050400 -3015.9917 -3015.9917 0.10399253 0.34477053 0.10182827 -0.13462122 -3015.9917 0 1050500 -3015.9917 -3015.9917 -0.80203969 0.23899487 -0.44864282 -2.1964711 -3015.9917 0 1050542 -3015.9917 -3015.9917 0.21249111 0.043215382 0.48055804 0.11369991 -3015.9917 0 Loop time of 2.88207 on 1 procs for 796 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 = -3015.73533876 -3015.99173455 -3015.99173455 Force two-norm initial, final = 37.6302 0.000475333 Force max component initial, final = 36.0856 0.000457119 Final line search alpha, max atom move = 1 0.000457119 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9632 | 1.9632 | 1.9632 | 0.0 | 68.12 Neigh | 0.5375 | 0.5375 | 0.5375 | 0.0 | 18.65 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 3.54 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.03 Other | | 0.2784 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59758 ave 59758 max 59758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59758 Ave neighs/atom = 515.155 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 : 1050542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050542 -3016.0676 -3016.0676 -420.39139 -99.340963 155.33484 -1317.168 -3016.0676 0 1050600 -3016.0679 -3016.0679 -33.358166 -87.065353 23.404033 -36.413176 -3016.0679 0 1050700 -3016.0679 -3016.0679 6.8853167 18.516065 24.016694 -21.876809 -3016.0679 0 1050800 -3016.0679 -3016.0679 2.8627078 1.5522812 4.4925649 2.5432774 -3016.0679 0 1050900 -3016.0679 -3016.0679 -0.012560218 0.021336284 -0.023877629 -0.03513931 -3016.0679 0 1051000 -3016.0679 -3016.0679 -0.0023393466 -0.00050367322 -0.011239341 0.0047249745 -3016.0679 0 1051046 -3016.0679 -3016.0679 2.5022891e-05 -6.8493531e-05 5.9686609e-05 8.3875596e-05 -3016.0679 0 Loop time of 1.70552 on 1 procs for 504 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 = -3016.0675692 -3016.06792657 -3016.06792657 Force two-norm initial, final = 1.31686 2.88249e-07 Force max component initial, final = 1.253 7.97897e-08 Final line search alpha, max atom move = 1 7.97897e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 70.90 Neigh | 0.31068 | 0.31068 | 0.31068 | 0.0 | 18.22 Comm | 0.06092 | 0.06092 | 0.06092 | 0.0 | 3.57 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.03 Other | | 0.1241 | | | 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: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051046 -3014.1575 -3014.1575 10678.399 -1201.6214 -32.024627 33268.842 -3014.1575 0 1051100 -3014.3469 -3014.3469 -403.78092 -842.34782 488.77045 -857.76539 -3014.3469 0 1051200 -3014.3543 -3014.3543 -174.53389 -242.22536 16.069969 -297.44628 -3014.3543 0 1051300 -3014.3544 -3014.3544 -64.339688 -161.63354 -11.116234 -20.269287 -3014.3544 0 1051400 -3014.3544 -3014.3544 4.5435817 6.9081261 4.3176176 2.4050014 -3014.3544 0 1051500 -3014.3544 -3014.3544 -4.3819802 0.038388127 -4.7367268 -8.4476018 -3014.3544 0 1051600 -3014.3544 -3014.3544 0.31281457 -0.43207057 4.0150795 -2.6445652 -3014.3544 0 1051700 -3014.3544 -3014.3544 -0.0063481259 0.038868616 0.025659588 -0.083572582 -3014.3544 0 1051800 -3014.3544 -3014.3544 -4.0724675e-05 -0.00024932089 -0.00016545864 0.0002926055 -3014.3544 0 1051856 -3014.3544 -3014.3544 -2.3753335e-06 -7.0517418e-05 -0.00019092547 0.00025431689 -3014.3544 0 Loop time of 3.12686 on 1 procs for 810 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 = -3014.15752909 -3014.35441084 -3014.35441084 Force two-norm initial, final = 32.974 3.13458e-07 Force max component initial, final = 31.6475 2.41921e-07 Final line search alpha, max atom move = 1 2.41921e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0505 | 2.0505 | 2.0505 | 0.0 | 65.58 Neigh | 0.7418 | 0.7418 | 0.7418 | 0.0 | 23.72 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 4.05 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.03 Other | | 0.2068 | | | 6.61 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 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 : 1051856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051856 -3012.7652 -3012.7652 8932.6551 -1538.7315 59.262443 28277.434 -3012.7652 0 1051900 -3012.9002 -3012.9002 -223.37942 1553.7642 -2135.5131 -88.389345 -3012.9002 0 1052000 -3012.909 -3012.909 247.92806 19.85258 447.27911 276.6525 -3012.909 0 1052100 -3012.9092 -3012.9092 -1.7436317 8.4757658 -5.4204393 -8.2862216 -3012.9092 0 1052200 -3012.9092 -3012.9092 -37.800454 -83.825369 -21.568699 -8.0072943 -3012.9092 0 1052300 -3012.9092 -3012.9092 -6.7105261 -5.1867423 -1.1070365 -13.837799 -3012.9092 0 1052400 -3012.9092 -3012.9092 0.77145401 -0.64699826 -2.8453724 5.8067327 -3012.9092 0 1052428 -3012.9092 -3012.9092 -0.12646427 -0.71031672 0.98836978 -0.65744586 -3012.9092 0 Loop time of 2.20522 on 1 procs for 572 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 = -3012.76520897 -3012.90920955 -3012.90920955 Force two-norm initial, final = 28.0414 0.00136308 Force max component initial, final = 26.9131 0.000941058 Final line search alpha, max atom move = 1 0.000941058 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.555 | 1.555 | 1.555 | 0.0 | 70.52 Neigh | 0.39273 | 0.39273 | 0.39273 | 0.0 | 17.81 Comm | 0.1177 | 0.1177 | 0.1177 | 0.0 | 5.34 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.03 Other | | 0.1389 | | | 6.30 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: 59688 ave 59688 max 59688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59688 Ave neighs/atom = 514.552 Neighbor list builds = 267 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 : 1052428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052428 -3011.6203 -3011.6203 7251.0072 -1670.5343 36.128578 23387.427 -3011.6203 0 1052500 -3011.7188 -3011.7188 365.64767 540.0326 1261.402 -704.49161 -3011.7188 0 1052600 -3011.7199 -3011.7199 -169.58168 -135.38132 -498.01352 124.6498 -3011.7199 0 1052700 -3011.72 -3011.72 -28.770501 -79.48469 12.541441 -19.368254 -3011.72 0 1052800 -3011.72 -3011.72 -4.3659254 9.2222423 -17.247837 -5.0721815 -3011.72 0 1052900 -3011.72 -3011.72 1.1767644 1.8237914 1.8845102 -0.17800831 -3011.72 0 1053000 -3011.72 -3011.72 -2.9553014 -4.4675457 -1.3956585 -3.0027001 -3011.72 0 1053100 -3011.72 -3011.72 0.17812584 0.13732521 0.21132854 0.18572377 -3011.72 0 1053200 -3011.72 -3011.72 -0.038331613 -0.036499611 -0.0062552963 -0.072239932 -3011.72 0 1053300 -3011.72 -3011.72 -0.00019592284 -0.00021296755 -0.00045710381 8.230285e-05 -3011.72 0 1053400 -3011.72 -3011.72 -1.0474278e-05 -2.6465477e-06 -3.7665052e-05 8.8887663e-06 -3011.72 0 1053488 -3011.72 -3011.72 2.2668996e-07 2.7993991e-07 2.6010933e-07 1.4002062e-07 -3011.72 0 Loop time of 3.62254 on 1 procs for 1060 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 = -3011.62032548 -3011.72003131 -3011.72003131 Force two-norm initial, final = 23.208 3.9083e-10 Force max component initial, final = 22.269 2.66664e-10 Final line search alpha, max atom move = 1 2.66664e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7611 | 2.7611 | 2.7611 | 0.0 | 76.22 Neigh | 0.45925 | 0.45925 | 0.45925 | 0.0 | 12.68 Comm | 0.097923 | 0.097923 | 0.097923 | 0.0 | 2.70 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.03 Other | | 0.3029 | | | 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: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 Neighbor list builds = 240 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053488 -3010.7097 -3010.7097 5780.0343 -1499.4128 160.33563 18679.18 -3010.7097 0 1053500 -3010.7614 -3010.7614 155.46194 -17.198417 577.38514 -93.800905 -3010.7614 0 1053600 -3010.7738 -3010.7738 120.17662 38.086091 72.7174 249.72636 -3010.7738 0 1053700 -3010.7741 -3010.7741 46.30947 75.655338 5.3024743 57.970597 -3010.7741 0 1053800 -3010.7741 -3010.7741 2.9724391 -8.0161693 8.9179787 8.0155078 -3010.7741 0 1053900 -3010.7741 -3010.7741 0.17160942 0.26659929 0.43602065 -0.18779169 -3010.7741 0 1054000 -3010.7741 -3010.7741 -0.0033449768 -0.006726091 -0.011987711 0.0086788712 -3010.7741 0 1054100 -3010.7741 -3010.7741 -0.0010804408 -0.014611446 0.010149128 0.0012209957 -3010.7741 0 1054200 -3010.7741 -3010.7741 1.930654e-05 2.8688766e-05 2.009795e-05 9.1329037e-06 -3010.7741 0 1054264 -3010.7741 -3010.7741 -5.7542091e-06 -1.5552541e-06 -6.6147316e-06 -9.0926415e-06 -3010.7741 0 Loop time of 2.65304 on 1 procs for 776 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 = -3010.70969179 -3010.77413352 -3010.77413352 Force two-norm initial, final = 18.5427 1.08474e-08 Force max component initial, final = 17.7926 8.66113e-09 Final line search alpha, max atom move = 1 8.66113e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0258 | 2.0258 | 2.0258 | 0.0 | 76.36 Neigh | 0.32738 | 0.32738 | 0.32738 | 0.0 | 12.34 Comm | 0.067129 | 0.067129 | 0.067129 | 0.0 | 2.53 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.03 Other | | 0.2317 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 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 : 1054264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054264 -3010.0201 -3010.0201 4395.2573 -1112.6992 129.47499 14168.996 -3010.0201 0 1054300 -3010.0551 -3010.0551 -13.045306 -212.77404 -63.946055 237.58418 -3010.0551 0 1054400 -3010.0576 -3010.0576 -54.326082 -144.19688 2.1351567 -20.916524 -3010.0576 0 1054500 -3010.0576 -3010.0576 1.937685 1.8423789 -1.8481467 5.8188229 -3010.0576 0 1054600 -3010.0576 -3010.0576 7.1352927 2.3431959 5.4391164 13.623566 -3010.0576 0 1054700 -3010.0576 -3010.0576 0.13749374 0.43903555 0.71908894 -0.74564328 -3010.0576 0 1054800 -3010.0576 -3010.0576 -0.01266948 -0.0079270656 -0.016150762 -0.013930614 -3010.0576 0 1054900 -3010.0576 -3010.0576 -5.826182e-06 -4.7756271e-05 1.7934169e-06 2.8484308e-05 -3010.0576 0 1054953 -3010.0576 -3010.0576 1.355582e-06 6.6728001e-07 3.2028478e-06 1.9661833e-07 -3010.0576 0 Loop time of 2.44359 on 1 procs for 689 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 = -3010.02008337 -3010.05762667 -3010.05762667 Force two-norm initial, final = 14.0589 4.98723e-09 Force max component initial, final = 13.5007 3.05243e-09 Final line search alpha, max atom move = 1 3.05243e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7495 | 1.7495 | 1.7495 | 0.0 | 71.60 Neigh | 0.4367 | 0.4367 | 0.4367 | 0.0 | 17.87 Comm | 0.090761 | 0.090761 | 0.090761 | 0.0 | 3.71 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.03 Other | | 0.1657 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 200 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054953 -3009.5417 -3009.5417 2906.6311 -960.82951 9.0202285 9671.7027 -3009.5417 0 1055000 -3009.559 -3009.559 -211.53226 -67.547086 -468.95814 -98.091566 -3009.559 0 1055100 -3009.5597 -3009.5597 72.817297 103.79033 88.000183 26.661383 -3009.5597 0 1055200 -3009.5597 -3009.5597 -17.340688 -20.384847 -3.7803955 -27.856821 -3009.5597 0 1055300 -3009.5597 -3009.5597 8.9663637 3.4026433 17.936926 5.5595216 -3009.5597 0 1055400 -3009.5597 -3009.5597 -0.14444447 -1.7607952 0.42097312 0.90648867 -3009.5597 0 1055500 -3009.5597 -3009.5597 0.29587513 -0.79855296 1.3535343 0.33264409 -3009.5597 0 1055600 -3009.5597 -3009.5597 -0.19908369 -0.050549499 -0.32890644 -0.21779512 -3009.5597 0 1055700 -3009.5597 -3009.5597 -0.06917595 -0.062138374 -0.045938079 -0.099451396 -3009.5597 0 1055800 -3009.5597 -3009.5597 0.00010913651 0.00026661758 -1.9059262e-05 7.9851222e-05 -3009.5597 0 1055801 -3009.5597 -3009.5597 -0.00077845392 -0.00066709415 -0.00092260643 -0.00074566117 -3009.5597 0 Loop time of 2.94128 on 1 procs for 848 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 = -3009.5416611 -3009.55969626 -3009.55969626 Force two-norm initial, final = 9.61814 1.37038e-06 Force max component initial, final = 9.21772 8.7943e-07 Final line search alpha, max atom move = 1 8.7943e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1364 | 2.1364 | 2.1364 | 0.0 | 72.64 Neigh | 0.37701 | 0.37701 | 0.37701 | 0.0 | 12.82 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 4.40 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.03 Other | | 0.2972 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1055801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055801 -3009.2687 -3009.2687 1608.3087 -545.25274 -70.113472 5440.2923 -3009.2687 0 1055900 -3009.2746 -3009.2746 35.180863 73.723874 -3.5364535 35.355168 -3009.2746 0 1056000 -3009.2746 -3009.2746 -30.00757 -39.848155 -1.3253855 -48.849169 -3009.2746 0 1056100 -3009.2746 -3009.2746 1.996916 18.663001 -11.910975 -0.76127824 -3009.2746 0 1056109 -3009.2746 -3009.2746 1.0696742 1.6998222 1.1238359 0.3853645 -3009.2746 0 Loop time of 1.27234 on 1 procs for 308 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 = -3009.26870114 -3009.27460596 -3009.27460596 Force two-norm initial, final = 5.41559 0.00253983 Force max component initial, final = 5.18579 0.00162046 Final line search alpha, max atom move = 1 0.00162046 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77242 | 0.77242 | 0.77242 | 0.0 | 60.71 Neigh | 0.40415 | 0.40415 | 0.40415 | 0.0 | 31.76 Comm | 0.04622 | 0.04622 | 0.04622 | 0.0 | 3.63 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.03 Other | | 0.04912 | | | 3.86 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 156 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056109 -3009.1958 -3009.1958 519.37898 40.757259 -47.984803 1565.3645 -3009.1958 0 1056200 -3009.1963 -3009.1963 -15.584562 -17.336561 -10.782252 -18.634873 -3009.1963 0 1056300 -3009.1963 -3009.1963 -0.52644717 -0.42369326 -0.50959477 -0.64605348 -3009.1963 0 1056400 -3009.1963 -3009.1963 0.0040763168 -0.06282249 0.07648498 -0.0014335391 -3009.1963 0 1056500 -3009.1963 -3009.1963 0.036922292 0.057901707 -0.01490074 0.067765909 -3009.1963 0 1056600 -3009.1963 -3009.1963 1.0063081e-05 -9.03576e-06 -5.1420205e-05 9.0645207e-05 -3009.1963 0 1056683 -3009.1963 -3009.1963 -2.7694471e-07 -1.8578545e-07 -2.7713441e-07 -3.6791427e-07 -3009.1963 0 Loop time of 1.95085 on 1 procs for 574 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 = -3009.19584577 -3009.19631566 -3009.19631566 Force two-norm initial, final = 1.54753 6.10845e-10 Force max component initial, final = 1.49227 3.50736e-10 Final line search alpha, max atom move = 1 3.50736e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.475 | 1.475 | 1.475 | 0.0 | 75.61 Neigh | 0.22173 | 0.22173 | 0.22173 | 0.0 | 11.37 Comm | 0.052527 | 0.052527 | 0.052527 | 0.0 | 2.69 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.03 Other | | 0.2008 | | | 10.29 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: 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 = 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 : 1056683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056683 -3009.3212 -3009.3212 -738.51181 208.32246 -11.873931 -2411.984 -3009.3212 0 1056700 -3009.3222 -3009.3222 94.450084 82.968344 214.67026 -14.288352 -3009.3222 0 1056800 -3009.3224 -3009.3224 -128.75384 -147.11252 -146.65476 -92.494232 -3009.3224 0 1056900 -3009.3224 -3009.3224 0.27679581 0.41173211 1.0468373 -0.62818198 -3009.3224 0 1057000 -3009.3224 -3009.3224 0.44288853 0.60730213 0.1824788 0.53888465 -3009.3224 0 1057100 -3009.3224 -3009.3224 0.16689759 0.043400006 0.27508388 0.18220887 -3009.3224 0 1057132 -3009.3224 -3009.3224 -0.00044924093 0.0018975889 -0.0010460355 -0.0021992762 -3009.3224 0 Loop time of 1.49705 on 1 procs for 449 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 = -3009.32120731 -3009.32237178 -3009.32237178 Force two-norm initial, final = 2.3938 3.39195e-06 Force max component initial, final = 2.29943 2.09664e-06 Final line search alpha, max atom move = 1 2.09664e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 76.82 Neigh | 0.15888 | 0.15888 | 0.15888 | 0.0 | 10.61 Comm | 0.028146 | 0.028146 | 0.028146 | 0.0 | 1.88 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.03 Other | | 0.1595 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057132 -3009.6467 -3009.6467 -1920.0334 538.01966 -112.54807 -6185.5716 -3009.6467 0 1057200 -3009.6545 -3009.6545 50.793231 19.493359 195.78351 -62.897176 -3009.6545 0 1057300 -3009.6547 -3009.6547 7.3410974 -13.629305 53.09124 -17.438643 -3009.6547 0 1057400 -3009.6547 -3009.6547 -2.8567289 16.861124 -15.733949 -9.6973619 -3009.6547 0 1057500 -3009.6547 -3009.6547 -0.35746755 -0.65137859 0.31688417 -0.73790823 -3009.6547 0 1057600 -3009.6547 -3009.6547 0.00085357887 -0.029205351 0.024602308 0.0071637795 -3009.6547 0 1057649 -3009.6547 -3009.6547 -0.0022434422 0.040627021 0.065104561 -0.11246191 -3009.6547 0 Loop time of 1.97797 on 1 procs for 517 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 = -3009.64674409 -3009.65469193 -3009.65469193 Force two-norm initial, final = 6.14561 0.000130869 Force max component initial, final = 5.89667 0.000107209 Final line search alpha, max atom move = 1 0.000107209 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3259 | 1.3259 | 1.3259 | 0.0 | 67.04 Neigh | 0.40135 | 0.40135 | 0.40135 | 0.0 | 20.29 Comm | 0.066498 | 0.066498 | 0.066498 | 0.0 | 3.36 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.03 Other | | 0.1835 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1057649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057649 -3010.1801 -3010.1801 -3017.9037 853.76019 16.890115 -9924.3614 -3010.1801 0 1057700 -3010.1997 -3010.1997 -76.079136 -187.03105 1.848349 -43.054704 -3010.1997 0 1057800 -3010.2009 -3010.2009 -52.362826 18.449585 -92.929039 -82.609025 -3010.2009 0 1057900 -3010.2009 -3010.2009 -12.625703 -4.4176834 -43.621603 10.162178 -3010.2009 0 1058000 -3010.2009 -3010.2009 -3.8947325 -7.4559777 -3.6987995 -0.52942015 -3010.2009 0 1058100 -3010.2009 -3010.2009 0.93909839 1.9642076 -0.57605077 1.4291384 -3010.2009 0 1058200 -3010.2009 -3010.2009 -0.20137408 -0.26686525 -0.20368826 -0.13356873 -3010.2009 0 1058300 -3010.2009 -3010.2009 -0.0076043147 -0.014290425 0.0062287626 -0.014751282 -3010.2009 0 1058400 -3010.2009 -3010.2009 0.00075023361 0.00089039146 0.00058683079 0.00077347857 -3010.2009 0 1058500 -3010.2009 -3010.2009 2.2616601e-07 1.9854723e-07 -3.0655563e-07 7.8650641e-07 -3010.2009 0 1058565 -3010.2009 -3010.2009 1.2522268e-08 8.1344591e-08 -9.9841734e-08 5.6063948e-08 -3010.2009 0 Loop time of 3.22971 on 1 procs for 916 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 = -3010.18009253 -3010.20088237 -3010.20088237 Force two-norm initial, final = 9.85738 1.63273e-10 Force max component initial, final = 9.45976 9.5152e-11 Final line search alpha, max atom move = 1 9.5152e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3304 | 2.3304 | 2.3304 | 0.0 | 72.15 Neigh | 0.44627 | 0.44627 | 0.44627 | 0.0 | 13.82 Comm | 0.13054 | 0.13054 | 0.13054 | 0.0 | 4.04 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.03 Other | | 0.3213 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 210 Dangerous builds = 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 : 1058565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058565 -3010.9281 -3010.9281 -4343.317 1009.9729 -231.19792 -13808.726 -3010.9281 0 1058600 -3010.9657 -3010.9657 1953.5003 3210.6918 1142.935 1506.8741 -3010.9657 0 1058700 -3010.9684 -3010.9684 65.259053 48.277474 179.86213 -32.362448 -3010.9684 0 1058800 -3010.9685 -3010.9685 -21.579906 -37.27571 39.311891 -66.775899 -3010.9685 0 1058900 -3010.9685 -3010.9685 4.8773311 7.3677071 12.333246 -5.0689593 -3010.9685 0 1059000 -3010.9685 -3010.9685 1.1647988 -11.83642 13.567418 1.7633988 -3010.9685 0 1059100 -3010.9685 -3010.9685 -1.2782181 -1.2578117 -1.3768565 -1.1999861 -3010.9685 0 1059200 -3010.9685 -3010.9685 -0.031111696 -0.40486576 -0.075188303 0.38671897 -3010.9685 0 1059300 -3010.9685 -3010.9685 -0.011731746 -0.044611369 0.0063012165 0.0031149149 -3010.9685 0 1059400 -3010.9685 -3010.9685 0.00093688421 0.0023434308 1.0735906e-05 0.0004564859 -3010.9685 0 1059500 -3010.9685 -3010.9685 -1.1121643e-05 -2.7651382e-05 8.679364e-06 -1.4392911e-05 -3010.9685 0 1059600 -3010.9685 -3010.9685 -4.107027e-07 -1.2605243e-06 -2.6864209e-07 2.9705834e-07 -3010.9685 0 1059662 -3010.9685 -3010.9685 -1.3580745e-07 -1.6191913e-07 -9.2384892e-08 -1.5311831e-07 -3010.9685 0 Loop time of 3.6625 on 1 procs for 1097 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 = -3010.92807479 -3010.96846731 -3010.96846731 Force two-norm initial, final = 13.6941 2.6572e-10 Force max component initial, final = 13.1599 1.54268e-10 Final line search alpha, max atom move = 1 1.54268e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7895 | 2.7895 | 2.7895 | 0.0 | 76.16 Neigh | 0.42829 | 0.42829 | 0.42829 | 0.0 | 11.69 Comm | 0.13657 | 0.13657 | 0.13657 | 0.0 | 3.73 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.03 Other | | 0.3067 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 196 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059662 -3011.9017 -3011.9017 -5419.2627 1284.2952 -120.01429 -17422.069 -3011.9017 0 1059700 -3011.9635 -3011.9635 916.91732 1968.4195 -953.70171 1736.0342 -3011.9635 0 1059800 -3011.9673 -3011.9673 -48.053267 286.7889 -303.57226 -127.37645 -3011.9673 0 1059900 -3011.9677 -3011.9677 5.3619339 9.0504087 6.5440244 0.49136853 -3011.9677 0 1060000 -3011.9677 -3011.9677 -5.6731193 2.5767721 -9.461559 -10.134571 -3011.9677 0 1060100 -3011.9677 -3011.9677 3.012085 7.2072508 -7.3825612 9.2115653 -3011.9677 0 1060200 -3011.9677 -3011.9677 0.49760659 0.75035036 1.7279266 -0.98545714 -3011.9677 0 1060300 -3011.9677 -3011.9677 0.05464524 1.6530516 -0.70704142 -0.78207449 -3011.9677 0 1060400 -3011.9677 -3011.9677 -0.040522602 -0.077972144 -0.41862826 0.3750326 -3011.9677 0 1060500 -3011.9677 -3011.9677 0.34712752 0.41585886 0.19093433 0.43458937 -3011.9677 0 1060600 -3011.9677 -3011.9677 -0.093644318 -0.088331264 0.065854175 -0.25845586 -3011.9677 0 1060700 -3011.9677 -3011.9677 -0.0044027818 -0.00076881633 -0.06424561 0.051806081 -3011.9677 0 1060770 -3011.9677 -3011.9677 -0.0051694634 -0.03801596 0.064999089 -0.042491519 -3011.9677 0 Loop time of 3.79364 on 1 procs for 1108 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 = -3011.90173008 -3011.96769054 -3011.96769054 Force two-norm initial, final = 17.2839 8.33121e-05 Force max component initial, final = 16.5992 6.1911e-05 Final line search alpha, max atom move = 1 6.1911e-05 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8026 | 2.8026 | 2.8026 | 0.0 | 73.88 Neigh | 0.51366 | 0.51366 | 0.51366 | 0.0 | 13.54 Comm | 0.11604 | 0.11604 | 0.11604 | 0.0 | 3.06 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.013977 | 0.013977 | 0.013977 | 0.0 | 0.37 Other | | 0.3471 | | | 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: 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 = 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 : 1060770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060770 -3013.1142 -3013.1142 -6609.9069 1292.9745 -42.179179 -21080.516 -3013.1142 0 1060800 -3013.2036 -3013.2036 -167.28226 898.05996 419.42642 -1819.3332 -3013.2036 0 1060900 -3013.2116 -3013.2116 10.868118 17.840151 -19.423557 34.187761 -3013.2116 0 1061000 -3013.2128 -3013.2128 -11.631189 -21.128384 15.089691 -28.854874 -3013.2128 0 1061100 -3013.2128 -3013.2128 -25.83699 14.475245 -42.250922 -49.735292 -3013.2128 0 1061200 -3013.2128 -3013.2128 7.2763402 2.1996033 16.435163 3.1942543 -3013.2128 0 1061300 -3013.2128 -3013.2128 3.4844273 5.197879 5.1101402 0.14526275 -3013.2128 0 1061400 -3013.2128 -3013.2128 0.033552086 -0.56655532 0.23068986 0.43652172 -3013.2128 0 1061500 -3013.2128 -3013.2128 0.20346166 -0.85116672 0.5608665 0.90068521 -3013.2128 0 1061600 -3013.2128 -3013.2128 -0.0090011304 0.0069444158 0.0037811366 -0.037728944 -3013.2128 0 1061700 -3013.2128 -3013.2128 0.00010197069 7.2911525e-05 0.00015042698 8.2573557e-05 -3013.2128 0 1061800 -3013.2128 -3013.2128 -3.6586603e-06 -2.2402276e-05 -2.0731992e-05 3.2158287e-05 -3013.2128 0 1061900 -3013.2128 -3013.2128 7.684583e-08 -6.9019231e-09 1.9195547e-07 4.5483949e-08 -3013.2128 0 1061906 -3013.2128 -3013.2128 4.3734558e-07 1.3900573e-06 8.4557428e-07 -9.2359483e-07 -3013.2128 0 Loop time of 3.68542 on 1 procs for 1136 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 = -3013.11423848 -3013.21278476 -3013.21278476 Force two-norm initial, final = 20.8997 1.80192e-09 Force max component initial, final = 20.0783 1.32339e-09 Final line search alpha, max atom move = 1 1.32339e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7827 | 2.7827 | 2.7827 | 0.0 | 75.51 Neigh | 0.47959 | 0.47959 | 0.47959 | 0.0 | 13.01 Comm | 0.14564 | 0.14564 | 0.14564 | 0.0 | 3.95 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.03 Other | | 0.2759 | | | 7.49 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: 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 = 239 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 : 1061906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061906 -3014.5795 -3014.5795 -7781.6391 1267.8461 -14.151449 -24598.612 -3014.5795 0 1062000 -3014.7163 -3014.7163 11.34738 -564.16607 -883.399 1481.6072 -3014.7163 0 1062100 -3014.717 -3014.717 -96.86724 -18.663646 -381.54874 109.61067 -3014.717 0 1062200 -3014.717 -3014.717 1.0124402 1.6039013 1.1087348 0.32468443 -3014.717 0 1062300 -3014.717 -3014.717 -6.2498958 -15.820559 12.619985 -15.549114 -3014.717 0 1062400 -3014.717 -3014.717 0.040759042 -0.19822278 0.28190161 0.038598304 -3014.717 0 1062500 -3014.717 -3014.717 0.019414493 0.053830469 -0.0069540404 0.01136705 -3014.717 0 1062589 -3014.717 -3014.717 -0.00070329114 -0.0014212007 -0.00038023876 -0.00030843395 -3014.717 0 Loop time of 2.48435 on 1 procs for 683 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 = -3014.57954754 -3014.71704937 -3014.71704937 Force two-norm initial, final = 24.385 1.61531e-06 Force max component initial, final = 23.4199 1.3524e-06 Final line search alpha, max atom move = 1 1.3524e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7197 | 1.7197 | 1.7197 | 0.0 | 69.22 Neigh | 0.4698 | 0.4698 | 0.4698 | 0.0 | 18.91 Comm | 0.08858 | 0.08858 | 0.08858 | 0.0 | 3.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.012957 | 0.012957 | 0.012957 | 0.0 | 0.52 Other | | 0.1932 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062589 -3016.3085 -3016.3085 -9017.8311 941.27714 21.949302 -28016.72 -3016.3085 0 1062600 -3016.4525 -3016.4525 -949.75319 -7178.8736 -498.95043 4828.5644 -3016.4525 0 1062700 -3016.4899 -3016.4899 125.53046 -186.50429 -155.99163 719.0873 -3016.4899 0 1062800 -3016.4909 -3016.4909 9.4398115 0.26386957 -4.1364455 32.192011 -3016.4909 0 1062900 -3016.4909 -3016.4909 12.313679 -10.23141 20.297552 26.874895 -3016.4909 0 1063000 -3016.4909 -3016.4909 -2.3932228 4.8018489 -6.5122439 -5.4692735 -3016.4909 0 1063100 -3016.4909 -3016.4909 -0.44812199 0.27820253 1.5117085 -3.134277 -3016.4909 0 1063200 -3016.4909 -3016.4909 0.15179011 -1.3327102 1.3741934 0.41388708 -3016.4909 0 1063300 -3016.4909 -3016.4909 -0.6557577 0.90276015 4.3249276 -7.1949609 -3016.4909 0 1063400 -3016.4909 -3016.4909 0.056033281 0.14538389 0.036356971 -0.013641021 -3016.4909 0 1063500 -3016.4909 -3016.4909 -0.014567608 -0.047080113 -0.009610582 0.012987872 -3016.4909 0 1063600 -3016.4909 -3016.4909 0.0009596749 -0.0026855702 0.0023461989 0.003218396 -3016.4909 0 1063700 -3016.4909 -3016.4909 1.7331022e-05 0.00039854631 -0.00028650013 -6.0053116e-05 -3016.4909 0 1063800 -3016.4909 -3016.4909 7.7779072e-07 1.0427753e-06 5.9211639e-07 6.9848044e-07 -3016.4909 0 1063845 -3016.4909 -3016.4909 -5.8361701e-08 -6.840125e-08 -6.256874e-08 -4.4115113e-08 -3016.4909 0 Loop time of 4.03765 on 1 procs for 1256 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 = -3016.30847895 -3016.490939 -3016.490939 Force two-norm initial, final = 27.7632 1.17413e-10 Force max component initial, final = 26.6619 6.50548e-11 Final line search alpha, max atom move = 1 6.50548e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0805 | 3.0805 | 3.0805 | 0.0 | 76.30 Neigh | 0.4695 | 0.4695 | 0.4695 | 0.0 | 11.63 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 3.32 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.03 Other | | 0.3518 | | | 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: 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 = 266 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063845 -3018.3058 -3018.3058 -10203.67 444.25533 178.62489 -31233.889 -3018.3058 0 1063900 -3018.5268 -3018.5268 1476.5211 3702.0173 -1973.6215 2701.1676 -3018.5268 0 1064000 -3018.5367 -3018.5367 -39.767192 -16.301633 -73.854232 -29.14571 -3018.5367 0 1064100 -3018.5368 -3018.5368 -1.3331449 -5.6776766 2.8940406 -1.2157987 -3018.5368 0 1064200 -3018.5368 -3018.5368 0.78500358 0.79033832 1.288234 0.27643837 -3018.5368 0 1064300 -3018.5368 -3018.5368 -0.72455087 -0.70679375 -0.56289964 -0.90395923 -3018.5368 0 1064400 -3018.5368 -3018.5368 0.71603886 1.1286614 0.83340472 0.18605049 -3018.5368 0 1064500 -3018.5368 -3018.5368 -0.072121788 -0.37622945 -0.004727357 0.16459145 -3018.5368 0 1064600 -3018.5368 -3018.5368 -0.0032735336 -0.014019602 -0.019820614 0.024019616 -3018.5368 0 1064700 -3018.5368 -3018.5368 -3.4024969e-06 6.9763245e-06 3.1433961e-06 -2.0327211e-05 -3018.5368 0 1064800 -3018.5368 -3018.5368 -2.0344949e-06 1.683608e-07 -2.9224635e-06 -3.3493819e-06 -3018.5368 0 1064825 -3018.5368 -3018.5368 -1.1657004e-07 -8.0303132e-08 -1.6560493e-07 -1.0380204e-07 -3018.5368 0 Loop time of 2.97567 on 1 procs for 980 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.30579265 -3018.53681582 -3018.53681582 Force two-norm initial, final = 30.9437 2.50966e-10 Force max component initial, final = 29.7079 1.57432e-10 Final line search alpha, max atom move = 1 1.57432e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1894 | 2.1894 | 2.1894 | 0.0 | 73.58 Neigh | 0.32956 | 0.32956 | 0.32956 | 0.0 | 11.08 Comm | 0.10265 | 0.10265 | 0.10265 | 0.0 | 3.45 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.04 Other | | 0.3528 | | | 11.86 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 204 Dangerous builds = 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 : 1064825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064825 -3020.5577 -3020.5577 -11149.801 -287.6932 453.34226 -33615.053 -3020.5577 0 1064900 -3020.8263 -3020.8263 -166.73556 -184.78136 -195.30323 -120.12208 -3020.8263 0 1065000 -3020.8334 -3020.8334 -130.25319 223.45335 -128.75769 -485.45522 -3020.8334 0 1065100 -3020.8335 -3020.8335 26.465944 -1.7747398 14.152976 67.019597 -3020.8335 0 1065200 -3020.8335 -3020.8335 0.91292726 1.7700485 5.4025187 -4.4337855 -3020.8335 0 1065300 -3020.8335 -3020.8335 -0.12433618 0.60590981 -0.77790763 -0.20101072 -3020.8335 0 1065400 -3020.8335 -3020.8335 1.0944583 1.232544 1.4738348 0.57699606 -3020.8335 0 1065500 -3020.8335 -3020.8335 0.5551195 -0.055524657 3.2591612 -1.538278 -3020.8335 0 1065600 -3020.8335 -3020.8335 0.0065144559 0.0084053379 0.019640477 -0.0085024476 -3020.8335 0 1065700 -3020.8335 -3020.8335 0.0034256698 0.00533617 0.00029008739 0.0046507519 -3020.8335 0 1065789 -3020.8335 -3020.8335 0.0012842446 0.0015644979 0.00095766931 0.0013305666 -3020.8335 0 Loop time of 3.41128 on 1 procs for 964 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 = -3020.55767127 -3020.83352842 -3020.83352842 Force two-norm initial, final = 33.3348 2.19828e-06 Force max component initial, final = 31.9541 1.48612e-06 Final line search alpha, max atom move = 1 1.48612e-06 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4685 | 2.4685 | 2.4685 | 0.0 | 72.36 Neigh | 0.45158 | 0.45158 | 0.45158 | 0.0 | 13.24 Comm | 0.16844 | 0.16844 | 0.16844 | 0.0 | 4.94 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.03 Other | | 0.3215 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 234 Dangerous builds = 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 : 1065789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065789 -3023.0134 -3023.0134 -11859.081 -1376.6662 916.16882 -35116.746 -3023.0134 0 1065800 -3023.2575 -3023.2575 -1109.2895 -868.41167 -6151.9549 3692.498 -3023.2575 0 1065900 -3023.3212 -3023.3212 -96.857543 282.29282 489.2089 -1062.0744 -3023.3212 0 1066000 -3023.3217 -3023.3217 1.0849578 -32.297577 50.640532 -15.088081 -3023.3217 0 1066100 -3023.3218 -3023.3218 0.24430282 -10.29051 8.3751657 2.6482523 -3023.3218 0 1066200 -3023.3218 -3023.3218 11.460127 3.4540418 29.359278 1.5670606 -3023.3218 0 1066300 -3023.3218 -3023.3218 0.1213553 0.25456314 -0.01789486 0.12739762 -3023.3218 0 1066400 -3023.3218 -3023.3218 -0.090284955 -0.24279403 -0.037758203 0.0096973682 -3023.3218 0 1066500 -3023.3218 -3023.3218 -0.014695659 -0.01396394 -0.014156205 -0.015966832 -3023.3218 0 1066600 -3023.3218 -3023.3218 0.0023098098 -0.0056096985 0.010005672 0.0025334556 -3023.3218 0 1066700 -3023.3218 -3023.3218 1.5761699e-05 -1.9508546e-06 0.00010116615 -5.1930198e-05 -3023.3218 0 1066800 -3023.3218 -3023.3218 2.5648932e-07 1.2921443e-07 -3.8364353e-07 1.0238971e-06 -3023.3218 0 1066825 -3023.3218 -3023.3218 1.6868204e-07 -1.0623117e-07 2.8741093e-07 3.2486637e-07 -3023.3218 0 Loop time of 3.66931 on 1 procs for 1036 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.01336965 -3023.32184738 -3023.32184738 Force two-norm initial, final = 34.8817 7.4121e-10 Force max component initial, final = 33.3609 3.08645e-10 Final line search alpha, max atom move = 1 3.08645e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6177 | 2.6177 | 2.6177 | 0.0 | 71.34 Neigh | 0.56439 | 0.56439 | 0.56439 | 0.0 | 15.38 Comm | 0.081782 | 0.081782 | 0.081782 | 0.0 | 2.23 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.016747 | 0.016747 | 0.016747 | 0.0 | 0.46 Other | | 0.3884 | | | 10.59 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1066825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066825 -3025.5672 -3025.5672 -12153.316 -2839.5213 1483.5335 -35103.96 -3025.5672 0 1066900 -3025.8766 -3025.8766 -33.431826 372.14049 -242.12904 -230.30693 -3025.8766 0 1067000 -3025.8804 -3025.8804 45.357689 -139.55178 82.281333 193.34351 -3025.8804 0 1067100 -3025.8806 -3025.8806 -31.256202 42.327508 3.2370273 -139.33314 -3025.8806 0 1067200 -3025.8806 -3025.8806 -12.433718 1.3067809 -15.766201 -22.841735 -3025.8806 0 1067300 -3025.8806 -3025.8806 -2.9901598 -3.2593078 -3.2481989 -2.4629727 -3025.8806 0 1067400 -3025.8806 -3025.8806 -4.4548011 -14.293449 5.3162956 -4.3872503 -3025.8806 0 1067500 -3025.8806 -3025.8806 -0.44560729 -0.85956448 -0.20135527 -0.27590212 -3025.8806 0 1067542 -3025.8806 -3025.8806 0.13734718 0.14538073 0.099774188 0.16688661 -3025.8806 0 Loop time of 2.88168 on 1 procs for 717 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 = -3025.5672437 -3025.88058006 -3025.88058006 Force two-norm initial, final = 34.9886 0.000298184 Force max component initial, final = 33.3275 0.000158456 Final line search alpha, max atom move = 1 0.000158456 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9201 | 1.9201 | 1.9201 | 0.0 | 66.63 Neigh | 0.63007 | 0.63007 | 0.63007 | 0.0 | 21.86 Comm | 0.086442 | 0.086442 | 0.086442 | 0.0 | 3.00 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.03 Other | | 0.244 | | | 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: 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 = 315 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 : 1067542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067542 -3028.0293 -3028.0293 -11390.12 -4561.3514 2787.376 -32396.385 -3028.0293 0 1067600 -3028.2932 -3028.2932 -61.833417 -2300.1837 2563.5719 -448.88846 -3028.2932 0 1067700 -3028.3027 -3028.3027 17.239918 -20.229305 -92.44936 164.39842 -3028.3027 0 1067800 -3028.3027 -3028.3027 5.4214794 -10.236892 1.3008664 25.200464 -3028.3027 0 1067900 -3028.3028 -3028.3028 0.28074992 -0.024399861 -8.7064317 9.5730813 -3028.3028 0 1068000 -3028.3028 -3028.3028 -0.13406882 0.11324181 0.20566859 -0.72111687 -3028.3028 0 1068100 -3028.3028 -3028.3028 0.046710024 0.15242333 -0.065640888 0.053347627 -3028.3028 0 1068193 -3028.3028 -3028.3028 -0.032131939 0.0094487055 0.14558866 -0.25143319 -3028.3028 0 Loop time of 2.4557 on 1 procs for 651 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 = -3028.02925653 -3028.30276321 -3028.30276321 Force two-norm initial, final = 32.6042 0.000284329 Force max component initial, final = 30.7379 0.00023859 Final line search alpha, max atom move = 1 0.00023859 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7156 | 1.7156 | 1.7156 | 0.0 | 69.86 Neigh | 0.51093 | 0.51093 | 0.51093 | 0.0 | 20.81 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 4.09 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.03 Other | | 0.1279 | | | 5.21 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: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 234 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068193 -3030.1254 -3030.1254 -9766.9431 -6497.7085 4184.8856 -26988.006 -3030.1254 0 1068200 -3030.2506 -3030.2506 -122.8258 -504.43093 -1871.9329 2007.8865 -3030.2506 0 1068300 -3030.3091 -3030.3091 -350.5281 -1143.9177 -76.363496 168.69686 -3030.3091 0 1068400 -3030.3107 -3030.3107 52.889248 74.838191 -134.13476 217.96432 -3030.3107 0 1068500 -3030.3107 -3030.3107 37.206077 -1.5017424 71.846776 41.273198 -3030.3107 0 1068600 -3030.3107 -3030.3107 -8.1662616 -7.2322785 -6.5029917 -10.763514 -3030.3107 0 1068700 -3030.3107 -3030.3107 0.32619785 0.28680989 1.2974348 -0.60565116 -3030.3107 0 1068800 -3030.3107 -3030.3107 -0.18414399 -0.049104274 -0.51182907 0.0085013634 -3030.3107 0 1068900 -3030.3107 -3030.3107 -0.28523414 -0.51138714 0.089240431 -0.43355572 -3030.3107 0 1069000 -3030.3107 -3030.3107 0.0017368804 0.0071679761 0.0013191022 -0.0032764372 -3030.3107 0 1069100 -3030.3107 -3030.3107 6.9210502e-05 0.00015808229 3.5753967e-05 1.3795252e-05 -3030.3107 0 1069200 -3030.3107 -3030.3107 -3.4061222e-08 -2.9571174e-07 1.4675613e-07 4.677194e-08 -3030.3107 0 1069212 -3030.3107 -3030.3107 1.2496182e-09 -1.098652e-07 1.0099752e-07 1.261653e-08 -3030.3107 0 Loop time of 3.6716 on 1 procs for 1019 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 = -3030.12538655 -3030.31071121 -3030.31071121 Force two-norm initial, final = 27.8101 1.64439e-10 Force max component initial, final = 25.5921 1.04138e-10 Final line search alpha, max atom move = 1 1.04138e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6826 | 2.6826 | 2.6826 | 0.0 | 73.06 Neigh | 0.57551 | 0.57551 | 0.57551 | 0.0 | 15.67 Comm | 0.15112 | 0.15112 | 0.15112 | 0.0 | 4.12 Output | 0.016365 | 0.016365 | 0.016365 | 0.0 | 0.45 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.03 Other | | 0.2449 | | | 6.67 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: 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 = 302 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 : 1069212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069212 -3031.5491 -3031.5491 -6804.6504 -8537.9438 6087.6562 -17963.664 -3031.5491 0 1069300 -3031.6293 -3031.6293 -484.33971 -166.61918 -1280.2523 -6.1476897 -3031.6293 0 1069400 -3031.6302 -3031.6302 -13.909887 23.113365 -13.810889 -51.032137 -3031.6302 0 1069500 -3031.6302 -3031.6302 -16.252642 -10.700787 23.329931 -61.38707 -3031.6302 0 1069600 -3031.6302 -3031.6302 1.0817289 -0.34312916 -6.0368384 9.6251542 -3031.6302 0 1069700 -3031.6302 -3031.6302 2.9043208 1.1262822 1.1831863 6.4034939 -3031.6302 0 1069800 -3031.6302 -3031.6302 0.57726698 0.44517527 0.17338714 1.1132385 -3031.6302 0 1069900 -3031.6302 -3031.6302 -0.082673322 0.20662655 0.098441236 -0.55308775 -3031.6302 0 1070000 -3031.6302 -3031.6302 -0.020585158 -0.013793324 -0.03866141 -0.0093007417 -3031.6302 0 1070100 -3031.6302 -3031.6302 0.00076196076 0.00031120574 0.00097689139 0.00099778513 -3031.6302 0 1070200 -3031.6302 -3031.6302 2.5314681e-06 2.190259e-05 -6.9588319e-05 5.5280133e-05 -3031.6302 0 1070242 -3031.6302 -3031.6302 -4.831096e-08 1.0879127e-06 -4.4033567e-06 3.1705112e-06 -3031.6302 0 Loop time of 3.74997 on 1 procs for 1030 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 = -3031.54911888 -3031.63023772 -3031.63023772 Force two-norm initial, final = 20.4403 6.46093e-09 Force max component initial, final = 17.0271 4.17165e-09 Final line search alpha, max atom move = 1 4.17165e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5636 | 2.5636 | 2.5636 | 0.0 | 68.36 Neigh | 0.71981 | 0.71981 | 0.71981 | 0.0 | 19.19 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 3.44 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.03 Other | | 0.3361 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 288 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 : 1070242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070242 -3032.1071 -3032.1071 -2474.4258 -8776.9716 7964.0157 -6610.3214 -3032.1071 0 1070300 -3032.1195 -3032.1195 -403.60135 4.1053617 -645.46804 -569.44137 -3032.1195 0 1070400 -3032.1198 -3032.1198 47.494398 15.000803 84.9153 42.567091 -3032.1198 0 1070500 -3032.1198 -3032.1198 -2.7346279 -0.020016976 5.9665266 -14.150393 -3032.1198 0 1070600 -3032.1198 -3032.1198 0.47510655 0.44511736 0.14206732 0.83813496 -3032.1198 0 1070700 -3032.1198 -3032.1198 -0.1832946 -0.983831 -0.26046141 0.6944086 -3032.1198 0 1070800 -3032.1198 -3032.1198 -0.012232603 -0.10375083 0.1600596 -0.093006579 -3032.1198 0 1070900 -3032.1198 -3032.1198 -0.0044412772 -0.029342934 0.033067955 -0.017048853 -3032.1198 0 1071000 -3032.1198 -3032.1198 0.0028401221 0.0034426959 0.0023735735 0.0027040969 -3032.1198 0 1071100 -3032.1198 -3032.1198 4.5681865e-06 6.2078888e-06 4.8230858e-06 2.673585e-06 -3032.1198 0 1071136 -3032.1198 -3032.1198 -1.0969186e-07 1.4223995e-08 -3.8835378e-07 4.5054206e-08 -3032.1198 0 Loop time of 2.74556 on 1 procs for 894 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 = -3032.10708037 -3032.11982788 -3032.11982788 Force two-norm initial, final = 13.02 3.94247e-10 Force max component initial, final = 8.31699 3.67867e-10 Final line search alpha, max atom move = 1 3.67867e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0205 | 2.0205 | 2.0205 | 0.0 | 73.59 Neigh | 0.43962 | 0.43962 | 0.43962 | 0.0 | 16.01 Comm | 0.090249 | 0.090249 | 0.090249 | 0.0 | 3.29 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.017051 | 0.017051 | 0.017051 | 0.0 | 0.62 Other | | 0.1779 | | | 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: 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 = 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 : 1071136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071136 -3031.8523 -3031.8523 1376.1635 -8699.1814 9103.3354 3724.3366 -3031.8523 0 1071200 -3031.8577 -3031.8577 25.884534 64.928778 16.251108 -3.5262857 -3031.8577 0 1071300 -3031.8578 -3031.8578 -2.6490721 1.6802804 -9.5881205 -0.039376271 -3031.8578 0 1071400 -3031.8578 -3031.8578 9.7563311 13.798772 7.216011 8.2542105 -3031.8578 0 1071500 -3031.8578 -3031.8578 -0.33056735 -0.56075238 -0.91220437 0.4812547 -3031.8578 0 1071600 -3031.8578 -3031.8578 0.025583635 -0.35438292 -0.083765663 0.51489949 -3031.8578 0 1071673 -3031.8578 -3031.8578 -0.98753277 -0.96975422 -0.93622955 -1.0566145 -3031.8578 0 Loop time of 1.10721 on 1 procs for 537 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 = -3031.85229733 -3031.85778 -3031.85778 Force two-norm initial, final = 12.4947 0.00176524 Force max component initial, final = 8.6254 0.00100112 Final line search alpha, max atom move = 1 0.00100112 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82991 | 0.82991 | 0.82991 | 0.0 | 74.95 Neigh | 0.15888 | 0.15888 | 0.15888 | 0.0 | 14.35 Comm | 0.038047 | 0.038047 | 0.038047 | 0.0 | 3.44 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.05 Other | | 0.07971 | | | 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: 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 = 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 : 1071673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071673 -3031.0529 -3031.0529 4203.1128 -7847.3456 9325.5367 11131.147 -3031.0529 0 1071700 -3031.0806 -3031.0806 -217.86492 -175.26365 -201.53885 -276.79226 -3031.0806 0 1071800 -3031.083 -3031.083 -134.02551 -217.10609 -216.16163 31.191189 -3031.083 0 1071900 -3031.083 -3031.083 7.8348703 37.884943 -6.8051264 -7.5752057 -3031.083 0 1072000 -3031.083 -3031.083 3.8956873 1.654516 5.2575158 4.7750301 -3031.083 0 1072100 -3031.083 -3031.083 -1.7107146 -4.7674629 -0.31425791 -0.050422846 -3031.083 0 1072200 -3031.083 -3031.083 -2.074644 -1.60841 -1.4609631 -3.1545589 -3031.083 0 1072300 -3031.083 -3031.083 0.3642045 0.52060027 0.33184409 0.24016915 -3031.083 0 1072383 -3031.083 -3031.083 0.010861006 0.049761414 -0.048946264 0.031767867 -3031.083 0 Loop time of 1.98516 on 1 procs for 710 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 = -3031.05288085 -3031.08298058 -3031.08298058 Force two-norm initial, final = 16.0141 8.01658e-05 Force max component initial, final = 10.5473 4.71708e-05 Final line search alpha, max atom move = 1 4.71708e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3182 | 1.3182 | 1.3182 | 0.0 | 66.40 Neigh | 0.36496 | 0.36496 | 0.36496 | 0.0 | 18.38 Comm | 0.058856 | 0.058856 | 0.058856 | 0.0 | 2.96 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.05 Other | | 0.242 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 208 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072383 -3030.0174 -3030.0174 5897.7185 -6356.6207 8862.8686 15186.908 -3030.0174 0 1072400 -3030.0596 -3030.0596 -2483.2687 -3116.2093 -1641.7853 -2691.8115 -3030.0596 0 1072500 -3030.0682 -3030.0682 -9.6821038 -36.229466 -30.412851 37.596005 -3030.0682 0 1072600 -3030.0684 -3030.0684 58.151003 70.311751 -56.380592 160.52185 -3030.0684 0 1072700 -3030.0685 -3030.0685 -1.2008102 0.43142411 -2.9261116 -1.107743 -3030.0685 0 1072800 -3030.0685 -3030.0685 0.023560436 -1.8210965 2.2307924 -0.33901463 -3030.0685 0 1072900 -3030.0685 -3030.0685 -0.015105175 -0.0024135503 -0.0088127757 -0.0340892 -3030.0685 0 1073000 -3030.0685 -3030.0685 -0.040310694 -0.030865862 -0.073903971 -0.01616225 -3030.0685 0 1073100 -3030.0685 -3030.0685 -0.012503712 -0.0052406174 -0.0099605561 -0.022309963 -3030.0685 0 1073200 -3030.0685 -3030.0685 -4.4477184e-06 -1.9217153e-06 9.2315952e-07 -1.2344599e-05 -3030.0685 0 1073288 -3030.0685 -3030.0685 2.4450311e-08 -2.1673686e-08 -2.5091839e-08 1.2011646e-07 -3030.0685 0 Loop time of 2.99418 on 1 procs for 905 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 = -3030.01743693 -3030.06845356 -3030.06845356 Force two-norm initial, final = 18.3017 2.16153e-10 Force max component initial, final = 14.3926 1.13829e-10 Final line search alpha, max atom move = 1 1.13829e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2348 | 2.2348 | 2.2348 | 0.0 | 74.64 Neigh | 0.35803 | 0.35803 | 0.35803 | 0.0 | 11.96 Comm | 0.13801 | 0.13801 | 0.13801 | 0.0 | 4.61 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.04 Other | | 0.2619 | | | 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: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 224 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073288 -3028.9739 -3028.9739 6134.7176 -5267.21 7644.5529 16026.81 -3028.9739 0 1073300 -3029.0171 -3029.0171 -697.77725 -298.00945 -3002.9541 1207.6319 -3029.0171 0 1073400 -3029.0279 -3029.0279 -297.63288 -260.44011 -439.10585 -193.35268 -3029.0279 0 1073500 -3029.0282 -3029.0282 3.7701832 44.680333 -74.708297 41.338513 -3029.0282 0 1073600 -3029.0282 -3029.0282 -0.46248882 -1.7186185 0.51348314 -0.18233107 -3029.0282 0 1073645 -3029.0282 -3029.0282 -0.88534579 -0.80080577 -1.9650833 0.10985171 -3029.0282 0 Loop time of 0.95007 on 1 procs for 357 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 = -3028.97391142 -3029.02819474 -3029.02819474 Force two-norm initial, final = 18.1807 0.00250999 Force max component initial, final = 15.192 0.001863 Final line search alpha, max atom move = 1 0.001863 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53759 | 0.53759 | 0.53759 | 0.0 | 56.58 Neigh | 0.32191 | 0.32191 | 0.32191 | 0.0 | 33.88 Comm | 0.032248 | 0.032248 | 0.032248 | 0.0 | 3.39 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.04 Other | | 0.05783 | | | 6.09 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: 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 = 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 : 1073645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073645 -3028.0587 -3028.0587 5186.7342 -4181.0307 5957.5091 13783.724 -3028.0587 0 1073700 -3028.0992 -3028.0992 517.28003 194.85181 613.34835 743.63994 -3028.0992 0 1073800 -3028.1007 -3028.1007 17.826685 40.60721 -30.989882 43.862728 -3028.1007 0 1073900 -3028.1007 -3028.1007 5.5004711 4.4713754 5.3385112 6.6915265 -3028.1007 0 1074000 -3028.1007 -3028.1007 -1.8443017 -2.5764581 -2.4547922 -0.50165499 -3028.1007 0 1074100 -3028.1007 -3028.1007 -0.070602931 -0.11623484 -0.1239817 0.028407748 -3028.1007 0 1074153 -3028.1007 -3028.1007 -0.36685046 -0.41114769 -0.39662357 -0.29278013 -3028.1007 0 Loop time of 1.66848 on 1 procs for 508 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 = -3028.05868657 -3028.10070584 -3028.10070584 Force two-norm initial, final = 15.3611 0.000689265 Force max component initial, final = 13.0689 0.000389946 Final line search alpha, max atom move = 1 0.000389946 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1002 | 1.1002 | 1.1002 | 0.0 | 65.94 Neigh | 0.39819 | 0.39819 | 0.39819 | 0.0 | 23.87 Comm | 0.041566 | 0.041566 | 0.041566 | 0.0 | 2.49 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.03 Other | | 0.1278 | | | 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: 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 = 203 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 : 1074153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074153 -3027.3398 -3027.3398 4101.6034 -2994.7373 4392.3083 10907.239 -3027.3398 0 1074200 -3027.3651 -3027.3651 123.84766 102.94517 139.10297 129.49485 -3027.3651 0 1074300 -3027.3662 -3027.3662 33.58375 145.30228 -0.1443632 -44.406661 -3027.3662 0 1074400 -3027.3662 -3027.3662 -7.5617601 6.1467966 -6.4229097 -22.409167 -3027.3662 0 1074500 -3027.3662 -3027.3662 2.1344212 4.6906419 -2.5253164 4.237938 -3027.3662 0 1074600 -3027.3662 -3027.3662 -0.21937118 -0.16078261 -0.56450878 0.067177852 -3027.3662 0 1074700 -3027.3662 -3027.3662 0.012042798 0.0051344486 0.035071009 -0.0040770625 -3027.3662 0 1074800 -3027.3662 -3027.3662 0.0004127885 -0.00024594599 0.0011018702 0.00038244125 -3027.3662 0 1074900 -3027.3662 -3027.3662 2.0550061e-06 -6.1429067e-05 0.00016682457 -9.9230488e-05 -3027.3662 0 1074934 -3027.3662 -3027.3662 2.9147594e-08 -8.7686777e-08 7.3794093e-08 1.0133546e-07 -3027.3662 0 Loop time of 2.32165 on 1 procs for 781 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 = -3027.33984091 -3027.36620475 -3027.36620475 Force two-norm initial, final = 11.9694 2.45174e-10 Force max component initial, final = 10.3438 9.60978e-11 Final line search alpha, max atom move = 1 9.60978e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7398 | 1.7398 | 1.7398 | 0.0 | 74.94 Neigh | 0.27152 | 0.27152 | 0.27152 | 0.0 | 11.70 Comm | 0.068299 | 0.068299 | 0.068299 | 0.0 | 2.94 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.241 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1074934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074934 -3026.8604 -3026.8604 2881.9383 -1795.9407 2949.3071 7492.4484 -3026.8604 0 1075000 -3026.8723 -3026.8723 120.24478 192.20963 46.204274 122.32045 -3026.8723 0 1075100 -3026.8725 -3026.8725 -3.952967 0.32195837 -10.771598 -1.409261 -3026.8725 0 1075200 -3026.8726 -3026.8726 -3.9022851 -2.8107023 -3.1053794 -5.7907736 -3026.8726 0 1075300 -3026.8726 -3026.8726 -11.033815 -14.245903 -16.421693 -2.433849 -3026.8726 0 1075400 -3026.8726 -3026.8726 0.021736384 0.70883046 0.20692186 -0.85054317 -3026.8726 0 1075500 -3026.8726 -3026.8726 -0.0879141 -0.12511297 -0.19381421 0.055184884 -3026.8726 0 1075600 -3026.8726 -3026.8726 -0.00057186943 -0.0019071694 0.00036529849 -0.00017373735 -3026.8726 0 1075700 -3026.8726 -3026.8726 1.4419145e-06 -6.723004e-06 2.4934285e-05 -1.3885537e-05 -3026.8726 0 1075785 -3026.8726 -3026.8726 -6.6391171e-08 -1.431277e-08 -7.836157e-08 -1.0649917e-07 -3026.8726 0 Loop time of 2.68244 on 1 procs for 851 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 = -3026.86037511 -3026.87255391 -3026.87255391 Force two-norm initial, final = 8.13175 1.88902e-10 Force max component initial, final = 7.10658 1.01013e-10 Final line search alpha, max atom move = 1 1.01013e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.993 | 1.993 | 1.993 | 0.0 | 74.30 Neigh | 0.38153 | 0.38153 | 0.38153 | 0.0 | 14.22 Comm | 0.094667 | 0.094667 | 0.094667 | 0.0 | 3.53 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.04 Other | | 0.212 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 162 Dangerous builds = 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 : 1075785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075785 -3026.6388 -3026.6388 1239.3454 -963.52524 1271.565 3409.9965 -3026.6388 0 1075800 -3026.6411 -3026.6411 -330.34317 -675.40616 -582.36448 266.74113 -3026.6411 0 1075900 -3026.6414 -3026.6414 -9.1450834 23.186003 -34.396629 -16.224624 -3026.6414 0 1076000 -3026.6414 -3026.6414 -2.5820364 -0.79642141 0.13636019 -7.0860479 -3026.6414 0 1076100 -3026.6414 -3026.6414 -0.7721038 0.16338751 0.47904544 -2.9587444 -3026.6414 0 1076200 -3026.6414 -3026.6414 0.48079812 0.60786943 0.34215126 0.49237368 -3026.6414 0 1076300 -3026.6414 -3026.6414 0.00011974108 -0.028873141 0.0175101 0.011722265 -3026.6414 0 1076400 -3026.6414 -3026.6414 -3.193542e-06 2.5363034e-05 -8.2251922e-06 -2.6718468e-05 -3026.6414 0 1076500 -3026.6414 -3026.6414 3.1581045e-07 4.5470044e-07 1.8170555e-07 3.1102534e-07 -3026.6414 0 1076505 -3026.6414 -3026.6414 4.1973672e-08 -2.9889509e-09 -1.3092816e-08 1.4200278e-07 -3026.6414 0 Loop time of 2.52518 on 1 procs for 720 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 = -3026.63876983 -3026.64143004 -3026.64143004 Force two-norm initial, final = 3.71812 2.71887e-10 Force max component initial, final = 3.23477 1.34704e-10 Final line search alpha, max atom move = 1 1.34704e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9042 | 1.9042 | 1.9042 | 0.0 | 75.41 Neigh | 0.30546 | 0.30546 | 0.30546 | 0.0 | 12.10 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 3.99 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.013038 | 0.013038 | 0.013038 | 0.0 | 0.52 Other | | 0.2016 | | | 7.98 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 144 Dangerous builds = 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 : 1076505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076505 -3026.6799 -3026.6799 -240.53538 27.548618 -209.36739 -539.78738 -3026.6799 0 1076600 -3026.68 -3026.68 -3.4420616 -4.4609232 -4.6717424 -1.1935193 -3026.68 0 1076700 -3026.68 -3026.68 -0.17165493 -0.071073531 -0.191684 -0.25220725 -3026.68 0 1076800 -3026.68 -3026.68 0.0012406905 -0.00087780271 -0.00073108173 0.0053309558 -3026.68 0 1076900 -3026.68 -3026.68 -2.6727382e-08 2.113332e-07 -3.0799384e-07 1.647849e-08 -3026.68 0 1077000 -3026.68 -3026.68 -1.1362017e-06 -1.5252828e-06 -4.550516e-07 -1.4282705e-06 -3026.68 0 1077085 -3026.68 -3026.68 4.6194988e-08 9.2689489e-08 3.7960391e-08 7.9350851e-09 -3026.68 0 Loop time of 1.59797 on 1 procs for 580 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 = -3026.67990406 -3026.67996257 -3026.67996257 Force two-norm initial, final = 0.56899 1.55895e-10 Force max component initial, final = 0.512076 8.79301e-11 Final line search alpha, max atom move = 1 8.79301e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 74.45 Neigh | 0.20987 | 0.20987 | 0.20987 | 0.0 | 13.13 Comm | 0.069688 | 0.069688 | 0.069688 | 0.0 | 4.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.04 Other | | 0.1279 | | | 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: 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 = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077085 -3026.9824 -3026.9824 -1704.4476 1002.2215 -1660.1996 -4455.3647 -3026.9824 0 1077100 -3026.9861 -3026.9861 616.89162 939.32339 1360.6741 -449.32264 -3026.9861 0 1077200 -3026.9868 -3026.9868 -9.2374819 4.4633665 -26.86385 -5.3119624 -3026.9868 0 1077300 -3026.9868 -3026.9868 -12.020618 -2.2849249 -3.7121905 -30.064738 -3026.9868 0 1077400 -3026.9868 -3026.9868 -1.5916335 -1.9246987 -1.4281758 -1.4220261 -3026.9868 0 1077500 -3026.9868 -3026.9868 0.2731931 0.84877975 -0.37812634 0.34892588 -3026.9868 0 1077600 -3026.9868 -3026.9868 0.11342622 0.2019648 -0.13212587 0.27043972 -3026.9868 0 1077700 -3026.9868 -3026.9868 0.29414101 0.46987436 -0.12030003 0.53284872 -3026.9868 0 1077800 -3026.9868 -3026.9868 0.011017483 -0.016640589 0.022843029 0.02685001 -3026.9868 0 1077900 -3026.9868 -3026.9868 -0.0052835513 0.0054835402 -0.015632892 -0.0057013021 -3026.9868 0 1078000 -3026.9868 -3026.9868 -0.00022245542 0.00018900715 -0.00068351098 -0.00017286243 -3026.9868 0 1078095 -3026.9868 -3026.9868 2.387457e-05 2.9148907e-05 2.1351596e-05 2.1123207e-05 -3026.9868 0 Loop time of 2.59751 on 1 procs for 1010 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 = -3026.98240268 -3026.98681489 -3026.98681489 Force two-norm initial, final = 4.78791 3.98266e-08 Force max component initial, final = 4.22659 2.76496e-08 Final line search alpha, max atom move = 1 2.76496e-08 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9866 | 1.9866 | 1.9866 | 0.0 | 76.48 Neigh | 0.24654 | 0.24654 | 0.24654 | 0.0 | 9.49 Comm | 0.087326 | 0.087326 | 0.087326 | 0.0 | 3.36 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.05 Other | | 0.2755 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 162 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078095 -3027.5374 -3027.5374 -2940.6514 2235.7905 -3074.2303 -7983.5143 -3027.5374 0 1078100 -3027.5471 -3027.5471 1316.3791 5158.4485 -51.36852 -1157.9426 -3027.5471 0 1078200 -3027.5521 -3027.5521 -101.22645 -40.429754 -199.94002 -63.309582 -3027.5521 0 1078300 -3027.5522 -3027.5522 -4.3631607 -6.7623012 -6.4210506 0.093869493 -3027.5522 0 1078400 -3027.5522 -3027.5522 -3.2790005 -2.0432127 -6.4265647 -1.3672243 -3027.5522 0 1078500 -3027.5522 -3027.5522 -1.431909 -3.1312048 1.6161423 -2.7806646 -3027.5522 0 1078600 -3027.5522 -3027.5522 -0.26043229 -0.58089264 -0.18797363 -0.012430613 -3027.5522 0 1078700 -3027.5522 -3027.5522 -0.45855346 -0.61151537 0.15697868 -0.92112369 -3027.5522 0 1078800 -3027.5522 -3027.5522 -0.094882382 -0.24866399 -0.013283239 -0.022699923 -3027.5522 0 1078900 -3027.5522 -3027.5522 0.0015059679 0.0041414822 0.0036729008 -0.0032964794 -3027.5522 0 1078901 -3027.5522 -3027.5522 -0.0039816883 -0.0064927761 -0.005730403 0.0002781144 -3027.5522 0 Loop time of 1.91657 on 1 procs for 806 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 = -3027.53740212 -3027.5521792 -3027.5521792 Force two-norm initial, final = 8.71319 1.05492e-05 Force max component initial, final = 7.57303 6.15786e-06 Final line search alpha, max atom move = 1 6.15786e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 72.67 Neigh | 0.24227 | 0.24227 | 0.24227 | 0.0 | 12.64 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 6.13 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.05 Other | | 0.163 | | | 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: 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 = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078901 -3028.3212 -3028.3212 -4075.1045 3166.0061 -4425.349 -10965.971 -3028.3212 0 1079000 -3028.3498 -3028.3498 196.70365 243.20966 105.39629 241.50502 -3028.3498 0 1079100 -3028.3501 -3028.3501 15.385691 9.250735 0.024719447 36.881618 -3028.3501 0 1079200 -3028.3501 -3028.3501 -6.7796888 5.286666 -13.671059 -11.954674 -3028.3501 0 1079300 -3028.3501 -3028.3501 -1.1911811 -0.65212985 -0.021954132 -2.8994592 -3028.3501 0 1079400 -3028.3501 -3028.3501 0.035942753 -0.17568723 0.096512903 0.18700259 -3028.3501 0 1079500 -3028.3501 -3028.3501 0.037104345 0.033616975 0.056837665 0.020858395 -3028.3501 0 1079600 -3028.3501 -3028.3501 0.00029442705 -0.0027817456 0.0019019889 0.0017630379 -3028.3501 0 1079700 -3028.3501 -3028.3501 -6.4324925e-08 9.7510201e-08 -1.2574119e-07 -1.6474378e-07 -3028.3501 0 1079745 -3028.3501 -3028.3501 -1.5109804e-07 -8.9386733e-08 -2.2458531e-07 -1.3932206e-07 -3028.3501 0 Loop time of 2.51063 on 1 procs for 844 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.32122027 -3028.35009051 -3028.35009051 Force two-norm initial, final = 12.0684 3.10625e-10 Force max component initial, final = 10.4008 2.12981e-10 Final line search alpha, max atom move = 1 2.12981e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9037 | 1.9037 | 1.9037 | 0.0 | 75.82 Neigh | 0.25472 | 0.25472 | 0.25472 | 0.0 | 10.15 Comm | 0.072745 | 0.072745 | 0.072745 | 0.0 | 2.90 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.04 Other | | 0.2783 | | | 11.09 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: 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 = 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 : 1079745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079745 -3029.2822 -3029.2822 -4977.6968 4094.3174 -5770.0342 -13257.374 -3029.2822 0 1079800 -3029.324 -3029.324 565.9996 1708.4407 -1212.9782 1202.5363 -3029.324 0 1079900 -3029.3252 -3029.3252 10.356654 1.8695508 10.164122 19.03629 -3029.3252 0 1080000 -3029.3252 -3029.3252 -14.464777 9.725665 -34.842488 -18.277509 -3029.3252 0 1080100 -3029.3252 -3029.3252 -2.8306401 7.3964087 -21.808763 5.9204345 -3029.3252 0 1080200 -3029.3252 -3029.3252 1.9507608 -2.21519 12.523664 -4.4561913 -3029.3252 0 1080300 -3029.3252 -3029.3252 -0.1158723 -0.3126262 -0.51408936 0.47909867 -3029.3252 0 1080400 -3029.3252 -3029.3252 0.12793479 0.1235405 0.54175297 -0.28148909 -3029.3252 0 1080500 -3029.3252 -3029.3252 0.07844141 0.093966751 -0.2953212 0.43667868 -3029.3252 0 1080600 -3029.3252 -3029.3252 0.010392856 0.0013051929 -0.0092047577 0.039078133 -3029.3252 0 1080695 -3029.3252 -3029.3252 -0.014723132 -0.0074305022 -0.021824063 -0.014914831 -3029.3252 0 Loop time of 3.26856 on 1 procs for 950 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 = -3029.28221475 -3029.32521133 -3029.32521133 Force two-norm initial, final = 14.7996 3.11841e-05 Force max component initial, final = 12.5719 2.06925e-05 Final line search alpha, max atom move = 1 2.06925e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3206 | 2.3206 | 2.3206 | 0.0 | 71.00 Neigh | 0.47224 | 0.47224 | 0.47224 | 0.0 | 14.45 Comm | 0.1719 | 0.1719 | 0.1719 | 0.0 | 5.26 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.04 Other | | 0.3024 | | | 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: 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 = 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 : 1080695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080695 -3030.3325 -3030.3325 -5544.7576 5113.5426 -7035.0036 -14712.812 -3030.3325 0 1080700 -3030.3654 -3030.3654 3615.6032 11937.963 546.45507 -1637.6086 -3030.3654 0 1080800 -3030.3834 -3030.3834 -261.56792 -105.49574 -456.57714 -222.63088 -3030.3834 0 1080900 -3030.3839 -3030.3839 74.173476 76.804665 81.042223 64.673541 -3030.3839 0 1081000 -3030.3839 -3030.3839 -60.483991 -12.776135 -95.164396 -73.511441 -3030.3839 0 1081100 -3030.3839 -3030.3839 -11.362983 -19.534391 -0.49715108 -14.057407 -3030.3839 0 1081200 -3030.3839 -3030.3839 0.81200307 -1.2629369 -0.016887221 3.7158333 -3030.3839 0 1081300 -3030.3839 -3030.3839 0.94803205 0.95632125 1.1232504 0.76452452 -3030.3839 0 1081400 -3030.3839 -3030.3839 -0.85660281 -1.0019378 -0.48806656 -1.0798041 -3030.3839 0 1081500 -3030.3839 -3030.3839 0.045488632 -0.065165634 -0.20868041 0.41031194 -3030.3839 0 1081600 -3030.3839 -3030.3839 -0.0038054329 -0.0031997791 -0.0040395107 -0.0041770087 -3030.3839 0 1081700 -3030.3839 -3030.3839 9.1453456e-05 0.00010032128 7.231282e-05 0.00010172627 -3030.3839 0 1081800 -3030.3839 -3030.3839 2.7674041e-06 1.2974695e-05 -9.2464488e-06 4.5739663e-06 -3030.3839 0 1081894 -3030.3839 -3030.3839 -6.2585603e-08 -9.8167456e-08 -1.0018982e-07 1.0600471e-08 -3030.3839 0 Loop time of 3.04936 on 1 procs for 1199 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 = -3030.33251693 -3030.38390608 -3030.38390608 Force two-norm initial, final = 16.7704 1.53388e-10 Force max component initial, final = 13.9491 9.49763e-11 Final line search alpha, max atom move = 1 9.49763e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2358 | 2.2358 | 2.2358 | 0.0 | 73.32 Neigh | 0.44433 | 0.44433 | 0.44433 | 0.0 | 14.57 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 3.31 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.05 Other | | 0.2663 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1081894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081894 -3031.3239 -3031.3239 -4958.1794 6374.3785 -8097.5889 -13151.328 -3031.3239 0 1081900 -3031.354 -3031.354 -2534.4641 -2364.5253 -3758.0727 -1480.7943 -3031.354 0 1082000 -3031.3675 -3031.3675 -488.39724 -641.35706 -542.04821 -281.78646 -3031.3675 0 1082100 -3031.368 -3031.368 -59.541886 -52.675053 -71.686124 -54.26448 -3031.368 0 1082200 -3031.368 -3031.368 -4.714065 -6.9897043 -6.1391602 -1.0133304 -3031.368 0 1082300 -3031.368 -3031.368 1.9819993 4.4893859 2.9775782 -1.5209663 -3031.368 0 1082400 -3031.368 -3031.368 -0.0014792524 0.0026966796 0.0060319533 -0.01316639 -3031.368 0 1082500 -3031.368 -3031.368 -0.00019997888 -0.00015215757 -0.00022770971 -0.00022006937 -3031.368 0 1082600 -3031.368 -3031.368 3.1968771e-05 3.1193208e-05 3.2542655e-05 3.2170451e-05 -3031.368 0 1082700 -3031.368 -3031.368 3.0147477e-07 3.2245494e-07 5.1832556e-07 6.3643812e-08 -3031.368 0 1082800 -3031.368 -3031.368 2.9782119e-07 8.5958625e-07 2.0948814e-07 -1.7561083e-07 -3031.368 0 1082821 -3031.368 -3031.368 -2.9643112e-10 -4.8496941e-09 2.1505014e-10 3.7453506e-09 -3031.368 0 Loop time of 2.3584 on 1 procs for 927 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 = -3031.32386449 -3031.36802401 -3031.36802401 Force two-norm initial, final = 16.3386 4.84672e-11 Force max component initial, final = 12.4657 1.31879e-11 Final line search alpha, max atom move = 1 1.31879e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 72.65 Neigh | 0.3458 | 0.3458 | 0.3458 | 0.0 | 14.66 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 5.26 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.04 Other | | 0.1738 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 216 Dangerous builds = 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 : 1082821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082821 -3032.023 -3032.023 -3428.1416 7597.6128 -8771.7905 -9110.2473 -3032.023 0 1082900 -3032.0451 -3032.0451 -194.46172 -492.17636 -116.06539 24.856594 -3032.0451 0 1083000 -3032.0453 -3032.0453 -14.535938 16.783933 -0.033259548 -60.358488 -3032.0453 0 1083100 -3032.0453 -3032.0453 1.8311872 14.361733 -7.8872593 -0.98091151 -3032.0453 0 1083200 -3032.0453 -3032.0453 -3.2456935 -2.1938348 -6.5240165 -1.0192293 -3032.0453 0 1083300 -3032.0453 -3032.0453 0.93471078 1.0635046 0.60068781 1.13994 -3032.0453 0 1083400 -3032.0453 -3032.0453 0.43211373 0.25359513 0.51953728 0.52320878 -3032.0453 0 1083500 -3032.0453 -3032.0453 0.60308502 0.55643791 0.028871684 1.2239455 -3032.0453 0 1083600 -3032.0453 -3032.0453 0.16365039 0.19172443 0.12852745 0.17069928 -3032.0453 0 1083700 -3032.0453 -3032.0453 0.031737154 0.023225747 0.027849662 0.044136052 -3032.0453 0 1083790 -3032.0453 -3032.0453 0.029148586 0.10115413 -0.038207905 0.024499536 -3032.0453 0 Loop time of 2.79289 on 1 procs for 969 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 = -3032.02295266 -3032.04534211 -3032.04534211 Force two-norm initial, final = 14.2595 0.000112539 Force max component initial, final = 8.63353 9.58226e-05 Final line search alpha, max atom move = 1 9.58226e-05 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2095 | 2.2095 | 2.2095 | 0.0 | 79.11 Neigh | 0.29655 | 0.29655 | 0.29655 | 0.0 | 10.62 Comm | 0.081742 | 0.081742 | 0.081742 | 0.0 | 2.93 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.011455 | 0.011455 | 0.011455 | 0.0 | 0.41 Other | | 0.1934 | | | 6.92 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 = 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 : 1083790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083790 -3032.1407 -3032.1407 -482.78682 8713.3042 -8810.7527 -1350.912 -3032.1407 0 1083800 -3032.1433 -3032.1433 -166.13116 280.99713 -135.12013 -644.27049 -3032.1433 0 1083900 -3032.1434 -3032.1434 -7.2978919 2.2917693 -16.054249 -8.1311961 -3032.1434 0 1084000 -3032.1434 -3032.1434 -3.6169652 2.1264433 -12.809772 -0.1675672 -3032.1434 0 1084100 -3032.1434 -3032.1434 -0.16986141 -0.28021003 0.014663409 -0.24403761 -3032.1434 0 1084200 -3032.1434 -3032.1434 -0.081783802 -0.063964925 -0.11553241 -0.065854075 -3032.1434 0 1084300 -3032.1434 -3032.1434 -2.7307407e-05 -0.00022922889 2.9338196e-05 0.00011796847 -3032.1434 0 1084400 -3032.1434 -3032.1434 3.5202462e-06 -2.7732817e-05 1.3455831e-05 2.4837724e-05 -3032.1434 0 1084500 -3032.1434 -3032.1434 3.3125962e-06 2.4772017e-06 3.2527364e-06 4.2078506e-06 -3032.1434 0 1084583 -3032.1434 -3032.1434 -1.5632531e-07 -9.2080557e-08 -4.3498847e-07 5.8093104e-08 -3032.1434 0 Loop time of 2.12759 on 1 procs for 793 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 = -3032.14074189 -3032.1434078 -3032.1434078 Force two-norm initial, final = 11.8185 7.82224e-10 Force max component initial, final = 8.34855 4.1227e-10 Final line search alpha, max atom move = 1 4.1227e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7102 | 1.7102 | 1.7102 | 0.0 | 80.38 Neigh | 0.082994 | 0.082994 | 0.082994 | 0.0 | 3.90 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 5.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.04 Other | | 0.2109 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 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 : 1084583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084583 -3031.4255 -3031.4255 3731.6408 9295.6977 -8045.5831 9944.8077 -3031.4255 0 1084600 -3031.4467 -3031.4467 462.30734 689.28612 331.07465 366.56125 -3031.4467 0 1084700 -3031.45 -3031.45 -8.4921517 15.450664 -1.5636136 -39.363506 -3031.45 0 1084800 -3031.4501 -3031.4501 -123.80133 -184.14662 -91.668334 -95.589035 -3031.4501 0 1084900 -3031.4501 -3031.4501 -3.0184264 -9.6003611 8.8508083 -8.3057266 -3031.4501 0 1085000 -3031.4501 -3031.4501 -1.3619173 1.9580735 -9.2148785 3.1710531 -3031.4501 0 1085100 -3031.4501 -3031.4501 0.049574626 0.099087336 0.023649414 0.025987128 -3031.4501 0 1085200 -3031.4501 -3031.4501 0.0039301373 0.010215737 0.0040763421 -0.0025016673 -3031.4501 0 1085300 -3031.4501 -3031.4501 1.2354079e-07 6.9990182e-07 1.6602557e-07 -4.9530503e-07 -3031.4501 0 1085391 -3031.4501 -3031.4501 -3.6797213e-08 -2.2436172e-07 4.4532967e-07 -3.3135959e-07 -3031.4501 0 Loop time of 2.08511 on 1 procs for 808 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 = -3031.42550044 -3031.45013268 -3031.45013268 Force two-norm initial, final = 15.2953 6.9963e-10 Force max component initial, final = 9.42294 4.2213e-10 Final line search alpha, max atom move = 1 4.2213e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6383 | 1.6383 | 1.6383 | 0.0 | 78.57 Neigh | 0.21873 | 0.21873 | 0.21873 | 0.0 | 10.49 Comm | 0.070198 | 0.070198 | 0.070198 | 0.0 | 3.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.1568 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 198 Dangerous builds = 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 : 1085391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085391 -3029.8236 -3029.8236 8375.4439 8863.9465 -6617.1998 22879.585 -3029.8236 0 1085400 -3029.9084 -3029.9084 -6798.308 1904.873 -4021.2632 -18278.534 -3029.9084 0 1085500 -3029.9371 -3029.9371 524.67348 846.83595 265.13213 462.05235 -3029.9371 0 1085600 -3029.9379 -3029.9379 -30.860557 -27.026458 -29.827534 -35.727679 -3029.9379 0 1085700 -3029.9379 -3029.9379 -5.179928 -5.1475515 -5.5116377 -4.8805948 -3029.9379 0 1085800 -3029.9379 -3029.9379 1.6963028 7.670749 -0.89876424 -1.6830762 -3029.9379 0 1085900 -3029.9379 -3029.9379 -0.67964659 1.3461743 -0.6905236 -2.6945905 -3029.9379 0 1086000 -3029.9379 -3029.9379 -0.54759449 -1.0526912 -0.33321583 -0.2568764 -3029.9379 0 1086100 -3029.9379 -3029.9379 -0.021309851 -0.0155035 -0.041980648 -0.0064454037 -3029.9379 0 1086200 -3029.9379 -3029.9379 0.0031748617 0.0057593033 -0.03076822 0.034533501 -3029.9379 0 1086300 -3029.9379 -3029.9379 -6.169871e-07 3.6392456e-05 -8.5690124e-05 4.7446707e-05 -3029.9379 0 1086400 -3029.9379 -3029.9379 4.3889886e-06 6.3583794e-06 1.9071171e-06 4.9014692e-06 -3029.9379 0 1086431 -3029.9379 -3029.9379 -4.9446949e-07 -1.0012134e-06 -1.7155903e-07 -3.1063602e-07 -3029.9379 0 Loop time of 2.41852 on 1 procs for 1040 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 = -3029.82359655 -3029.93790057 -3029.93790057 Force two-norm initial, final = 25.0918 1.0269e-09 Force max component initial, final = 21.682 9.49005e-10 Final line search alpha, max atom move = 1 9.49005e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6729 | 1.6729 | 1.6729 | 0.0 | 69.17 Neigh | 0.36281 | 0.36281 | 0.36281 | 0.0 | 15.00 Comm | 0.11157 | 0.11157 | 0.11157 | 0.0 | 4.61 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.04 Other | | 0.2699 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 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 : 1086431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086431 -3027.5505 -3027.5505 12459.165 7560.7658 -4794.1904 34610.92 -3027.5505 0 1086500 -3027.7844 -3027.7844 -339.28524 -449.05928 -326.86767 -241.92876 -3027.7844 0 1086600 -3027.7911 -3027.7911 -43.430875 31.784352 224.3252 -386.40218 -3027.7911 0 1086700 -3027.7912 -3027.7912 -107.35615 -14.51926 -323.87821 16.32901 -3027.7912 0 1086800 -3027.7913 -3027.7913 -10.610674 -21.011521 -7.7659188 -3.0545837 -3027.7913 0 1086900 -3027.7913 -3027.7913 0.019359625 0.26046823 -0.56857206 0.36618271 -3027.7913 0 1087000 -3027.7913 -3027.7913 0.0039308889 0.03356217 -0.15793031 0.13616081 -3027.7913 0 1087073 -3027.7913 -3027.7913 0.012250544 -0.001114975 0.031657458 0.0062091503 -3027.7913 0 Loop time of 1.61225 on 1 procs for 642 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 = -3027.5504902 -3027.79125437 -3027.79125437 Force two-norm initial, final = 35.4714 3.47063e-05 Force max component initial, final = 32.8095 3.00272e-05 Final line search alpha, max atom move = 1 3.00272e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99807 | 0.99807 | 0.99807 | 0.0 | 61.91 Neigh | 0.38913 | 0.38913 | 0.38913 | 0.0 | 24.14 Comm | 0.052723 | 0.052723 | 0.052723 | 0.0 | 3.27 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.05 Other | | 0.1714 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 278 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 : 1087073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087073 -3024.9617 -3024.9617 14823.619 5468.091 -3170.4138 42173.181 -3024.9617 0 1087100 -3025.2759 -3025.2759 5397.0597 2030.6637 5769.3681 8391.1473 -3025.2759 0 1087200 -3025.301 -3025.301 -17.448722 -196.71842 -54.550834 198.92309 -3025.301 0 1087300 -3025.3011 -3025.3011 6.8770321 -1.9527433 4.354396 18.229444 -3025.3011 0 1087400 -3025.3012 -3025.3012 3.5655372 -13.847847 2.9088062 21.635653 -3025.3012 0 1087500 -3025.3012 -3025.3012 1.4799077 6.5058069 0.41643333 -2.482517 -3025.3012 0 1087600 -3025.3012 -3025.3012 -0.31781695 -0.33597538 -0.44252249 -0.17495299 -3025.3012 0 1087700 -3025.3012 -3025.3012 0.024297655 0.25467311 0.16817592 -0.34995607 -3025.3012 0 1087800 -3025.3012 -3025.3012 -0.016838129 -0.011113079 0.046467734 -0.085869043 -3025.3012 0 1087900 -3025.3012 -3025.3012 -0.042978404 -0.037644612 -0.066696675 -0.024593924 -3025.3012 0 1088000 -3025.3012 -3025.3012 -1.2666714e-05 0.00032577058 -8.1765738e-05 -0.00028200498 -3025.3012 0 1088100 -3025.3012 -3025.3012 -3.6437503e-06 -2.4001209e-06 -5.1448844e-08 -8.4796812e-06 -3025.3012 0 1088200 -3025.3012 -3025.3012 2.9306884e-07 4.0480066e-07 1.3832442e-07 3.3608145e-07 -3025.3012 0 1088230 -3025.3012 -3025.3012 3.8479225e-07 4.0930281e-07 2.243495e-07 5.2072444e-07 -3025.3012 0 Loop time of 3.04178 on 1 procs for 1157 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 = -3024.96168743 -3025.301169 -3025.301169 Force two-norm initial, final = 42.3596 6.68657e-10 Force max component initial, final = 39.9969 4.93795e-10 Final line search alpha, max atom move = 1 4.93795e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2423 | 2.2423 | 2.2423 | 0.0 | 73.72 Neigh | 0.32728 | 0.32728 | 0.32728 | 0.0 | 10.76 Comm | 0.15185 | 0.15185 | 0.15185 | 0.0 | 4.99 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.04 Other | | 0.3188 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1088230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088230 -3022.3582 -3022.3582 15546.893 3395.0163 -1905.4492 45151.111 -3022.3582 0 1088300 -3022.7257 -3022.7257 4026.3555 1879.0256 5444.2367 4755.8043 -3022.7257 0 1088400 -3022.7346 -3022.7346 109.76391 45.602736 139.89553 143.79347 -3022.7346 0 1088500 -3022.7347 -3022.7347 -45.125438 -29.409635 -64.699224 -41.267454 -3022.7347 0 1088600 -3022.7347 -3022.7347 -24.84896 -6.8332107 -13.598118 -54.115551 -3022.7347 0 1088700 -3022.7347 -3022.7347 -4.3661204 -4.6168192 -1.7348954 -6.7466468 -3022.7347 0 1088800 -3022.7347 -3022.7347 0.35901482 -0.83804336 1.1572393 0.75784848 -3022.7347 0 1088900 -3022.7347 -3022.7347 0.021725212 0.091094947 -0.027421938 0.0015026282 -3022.7347 0 1088918 -3022.7347 -3022.7347 0.016941086 0.0040014882 0.028608782 0.018212988 -3022.7347 0 Loop time of 1.57211 on 1 procs for 688 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 = -3022.35820266 -3022.73468621 -3022.73468621 Force two-norm initial, final = 45.0156 3.72986e-05 Force max component initial, final = 42.8459 2.71647e-05 Final line search alpha, max atom move = 1 2.71647e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 64.45 Neigh | 0.31807 | 0.31807 | 0.31807 | 0.0 | 20.23 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 6.78 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.05 Other | | 0.1334 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 230 Dangerous builds = 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 : 1088918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088918 -3019.919 -3019.919 14862.058 1207.4906 -1063.4135 44442.096 -3019.919 0 1089000 -3020.2721 -3020.2721 -330.13068 2535.2215 -489.64986 -3035.9637 -3020.2721 0 1089100 -3020.2771 -3020.2771 -1.4432168 3.970734 -6.6217368 -1.6786476 -3020.2771 0 1089200 -3020.2772 -3020.2772 6.1068227 -0.58258242 19.917814 -1.0147639 -3020.2772 0 1089300 -3020.2772 -3020.2772 -7.3106507 5.2695417 -5.3774561 -21.824038 -3020.2772 0 1089400 -3020.2772 -3020.2772 -0.9760944 -5.5800788 -5.4805155 8.1323111 -3020.2772 0 1089500 -3020.2772 -3020.2772 -0.31576565 -0.71228013 -0.98059006 0.74557324 -3020.2772 0 1089600 -3020.2772 -3020.2772 0.22469777 0.65915441 -0.41120618 0.42614507 -3020.2772 0 1089700 -3020.2772 -3020.2772 -0.0020193284 -0.0054678781 -0.011299365 0.010709258 -3020.2772 0 1089800 -3020.2772 -3020.2772 -2.3744129e-05 0.00022979155 1.7926678e-05 -0.00031895061 -3020.2772 0 1089900 -3020.2772 -3020.2772 1.6286077e-05 -0.00027732889 0.00013279271 0.00019339441 -3020.2772 0 1089967 -3020.2772 -3020.2772 4.7981134e-07 -3.2074752e-06 2.4180178e-07 4.4051075e-06 -3020.2772 0 Loop time of 2.39535 on 1 procs for 1049 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 = -3019.91901961 -3020.27718373 -3020.27718373 Force two-norm initial, final = 44.1627 6.48293e-09 Force max component initial, final = 42.1999 4.18258e-09 Final line search alpha, max atom move = 1 4.18258e-09 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 71.27 Neigh | 0.35036 | 0.35036 | 0.35036 | 0.0 | 14.63 Comm | 0.10483 | 0.10483 | 0.10483 | 0.0 | 4.38 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.05 Other | | 0.2317 | | | 9.67 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 280 Dangerous builds = 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 : 1089967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089967 -3017.7196 -3017.7196 13777.172 60.273397 -496.89995 41768.142 -3017.7196 0 1090000 -3018.0096 -3018.0096 -799.95776 167.67222 -1749.6377 -817.90781 -3018.0096 0 1090100 -3018.0316 -3018.0316 138.21291 61.802669 152.06972 200.76634 -3018.0316 0 1090200 -3018.0316 -3018.0316 -13.071006 -12.104541 29.751474 -56.85995 -3018.0316 0 1090300 -3018.0317 -3018.0317 1.9337854 5.9420711 1.6334808 -1.7741957 -3018.0317 0 1090400 -3018.0317 -3018.0317 0.4044263 6.4218698 0.4574236 -5.6660145 -3018.0317 0 1090500 -3018.0317 -3018.0317 -0.019208178 -0.26530176 0.4408993 -0.23322208 -3018.0317 0 1090600 -3018.0317 -3018.0317 -0.00036794237 0.0035728417 -0.007616868 0.0029401992 -3018.0317 0 1090700 -3018.0317 -3018.0317 -5.031911e-05 -0.00010652203 -0.00012303663 7.8601324e-05 -3018.0317 0 1090800 -3018.0317 -3018.0317 2.8605027e-07 1.0623171e-06 9.2492981e-07 -1.1290961e-06 -3018.0317 0 1090814 -3018.0317 -3018.0317 -4.427885e-07 4.3529724e-07 8.9195207e-07 -2.6556148e-06 -3018.0317 0 Loop time of 2.10557 on 1 procs for 847 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 = -3017.71961017 -3018.03167639 -3018.03167639 Force two-norm initial, final = 41.4447 2.7016e-09 Force max component initial, final = 39.6858 2.52312e-09 Final line search alpha, max atom move = 1 2.52312e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5951 | 1.5951 | 1.5951 | 0.0 | 75.76 Neigh | 0.22051 | 0.22051 | 0.22051 | 0.0 | 10.47 Comm | 0.083579 | 0.083579 | 0.083579 | 0.0 | 3.97 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.05 Other | | 0.205 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 169 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 : 1090814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090814 -3015.7915 -3015.7915 12310.856 -717.77023 -182.41382 37832.752 -3015.7915 0 1090900 -3016.04 -3016.04 1476.0733 1913.6798 840.19872 1674.3414 -3016.04 0 1091000 -3016.0464 -3016.0464 31.08863 -19.919288 -92.587727 205.77291 -3016.0464 0 1091100 -3016.0465 -3016.0465 -70.221764 -125.48364 -17.580515 -67.601136 -3016.0465 0 1091200 -3016.0465 -3016.0465 9.5449148 8.9053764 0.18724844 19.54212 -3016.0465 0 1091300 -3016.0465 -3016.0465 0.23158331 -0.028304535 0.37948054 0.34357392 -3016.0465 0 1091366 -3016.0465 -3016.0465 -0.054762988 -0.018553497 -0.10112638 -0.044609083 -3016.0465 0 Loop time of 1.77727 on 1 procs for 552 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 = -3015.79154704 -3016.04650468 -3016.04650468 Force two-norm initial, final = 37.5095 0.000211223 Force max component initial, final = 35.9686 9.61925e-05 Final line search alpha, max atom move = 1 9.61925e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 61.25 Neigh | 0.43026 | 0.43026 | 0.43026 | 0.0 | 24.21 Comm | 0.073773 | 0.073773 | 0.073773 | 0.0 | 4.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.03 Other | | 0.1838 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59734 ave 59734 max 59734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59734 Ave neighs/atom = 514.948 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 : 1091366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091366 -3016.1967 -3016.1967 -834.59327 -196.33579 305.75548 -2613.1995 -3016.1967 0 1091400 -3016.198 -3016.198 201.40837 709.42577 -301.60765 196.40698 -3016.198 0 1091500 -3016.1981 -3016.1981 -6.930566 -4.4198297 -11.498222 -4.8736462 -3016.1981 0 1091600 -3016.1981 -3016.1981 4.0519669 4.8167856 2.4464687 4.8926463 -3016.1981 0 1091700 -3016.1981 -3016.1981 0.1817192 0.53824237 0.55836309 -0.55144785 -3016.1981 0 1091800 -3016.1981 -3016.1981 -0.18896341 0.34289823 -0.072548652 -0.83723981 -3016.1981 0 1091900 -3016.1981 -3016.1981 0.00043180708 0.0011187854 0.0035317964 -0.0033551606 -3016.1981 0 1092000 -3016.1981 -3016.1981 8.0505442e-05 9.3932409e-05 6.6183942e-05 8.1399974e-05 -3016.1981 0 1092091 -3016.1981 -3016.1981 3.9993594e-06 2.0767317e-06 1.0773615e-06 8.8439851e-06 -3016.1981 0 Loop time of 1.56457 on 1 procs for 725 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 = -3016.19671782 -3016.1981327 -3016.1981327 Force two-norm initial, final = 2.61229 9.94243e-09 Force max component initial, final = 2.48586 8.41303e-09 Final line search alpha, max atom move = 1 8.41303e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 78.79 Neigh | 0.12302 | 0.12302 | 0.12302 | 0.0 | 7.86 Comm | 0.072361 | 0.072361 | 0.072361 | 0.0 | 4.62 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.1356 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092091 -3014.2909 -3014.2909 10623.162 -1254.1579 -22.407168 33146.05 -3014.2909 0 1092100 -3014.4441 -3014.4441 -10340.377 -6397.0437 -22122.58 -2501.5074 -3014.4441 0 1092200 -3014.4863 -3014.4863 938.61256 290.23958 1511.4526 1014.1455 -3014.4863 0 1092300 -3014.4866 -3014.4866 0.088986038 0.024984107 8.5776121 -8.3356381 -3014.4866 0 1092400 -3014.4866 -3014.4866 7.3183138 10.740563 5.9048521 5.3095266 -3014.4866 0 1092500 -3014.4866 -3014.4866 0.63506793 -3.1813046 6.3786374 -1.292129 -3014.4866 0 1092600 -3014.4866 -3014.4866 0.00062342686 -0.0053946641 -0.0017450337 0.0090099783 -3014.4866 0 1092700 -3014.4866 -3014.4866 5.7435909e-06 6.4520258e-06 6.1357747e-06 4.6429723e-06 -3014.4866 0 1092800 -3014.4866 -3014.4866 -7.4922086e-07 1.9053298e-08 -8.457636e-07 -1.4209523e-06 -3014.4866 0 1092811 -3014.4866 -3014.4866 3.4201279e-07 6.4945862e-07 1.9844592e-07 1.7813382e-07 -3014.4866 0 Loop time of 2.39705 on 1 procs for 720 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 = -3014.29087769 -3014.48662982 -3014.48662982 Force two-norm initial, final = 32.8555 6.90462e-10 Force max component initial, final = 31.5295 6.18139e-10 Final line search alpha, max atom move = 1 6.18139e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8053 | 1.8053 | 1.8053 | 0.0 | 75.31 Neigh | 0.33949 | 0.33949 | 0.33949 | 0.0 | 14.16 Comm | 0.076265 | 0.076265 | 0.076265 | 0.0 | 3.18 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.175 | | | 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: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092811 -3012.8987 -3012.8987 8890.3062 -1583.4195 56.732909 28197.605 -3012.8987 0 1092900 -3013.0402 -3013.0402 938.35982 602.07066 834.38876 1378.62 -3013.0402 0 1093000 -3013.042 -3013.042 40.529915 55.188543 27.945596 38.455606 -3013.042 0 1093100 -3013.042 -3013.042 -8.4592628 -12.177627 -0.29608869 -12.904073 -3013.042 0 1093200 -3013.042 -3013.042 0.590369 1.0605973 1.1350995 -0.4245898 -3013.042 0 1093298 -3013.042 -3013.042 0.74289022 0.47633214 0.67725198 1.0750865 -3013.042 0 Loop time of 0.937435 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.89869457 -3013.04204205 -3013.04204205 Force two-norm initial, final = 27.9657 0.00130948 Force max component initial, final = 26.8361 0.00102317 Final line search alpha, max atom move = 1 0.00102317 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60901 | 0.60901 | 0.60901 | 0.0 | 64.97 Neigh | 0.21441 | 0.21441 | 0.21441 | 0.0 | 22.87 Comm | 0.038804 | 0.038804 | 0.038804 | 0.0 | 4.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.06 Other | | 0.07458 | | | 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: 59649 ave 59649 max 59649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59649 Ave neighs/atom = 514.216 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 : 1093298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093298 -3011.7535 -3011.7535 7267.6564 -1665.3966 126.00014 23342.366 -3011.7535 0 1093300 -3011.7606 -3011.7606 835.08769 3185.596 2943.1266 -3623.4595 -3011.7606 0 1093400 -3011.8525 -3011.8525 -246.86342 5.8222751 382.97154 -1129.3841 -3011.8525 0 1093500 -3011.8529 -3011.8529 58.445112 156.79468 22.897944 -4.3572861 -3011.8529 0 1093600 -3011.8529 -3011.8529 -26.001611 -117.2949 61.753788 -22.463717 -3011.8529 0 1093700 -3011.8529 -3011.8529 -0.98585683 -1.8145474 0.39066912 -1.5336922 -3011.8529 0 1093800 -3011.8529 -3011.8529 -0.12246508 -0.17665031 -0.48529351 0.29454857 -3011.8529 0 1093900 -3011.8529 -3011.8529 -0.0049666992 -0.032100033 0.037452973 -0.020253038 -3011.8529 0 1094000 -3011.8529 -3011.8529 0.0050198241 0.030756895 -0.0084337588 -0.0072636637 -3011.8529 0 1094100 -3011.8529 -3011.8529 -0.00011223211 -0.00036182448 0.00010354208 -7.8413914e-05 -3011.8529 0 1094124 -3011.8529 -3011.8529 1.7233844e-06 -2.9318374e-06 -7.6338856e-07 8.8653792e-06 -3011.8529 0 Loop time of 2.25399 on 1 procs for 826 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 = -3011.75353769 -3011.85294131 -3011.85294131 Force two-norm initial, final = 23.1642 9.93195e-09 Force max component initial, final = 22.2252 8.44108e-09 Final line search alpha, max atom move = 1 8.44108e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.574 | 1.574 | 1.574 | 0.0 | 69.83 Neigh | 0.46487 | 0.46487 | 0.46487 | 0.0 | 20.62 Comm | 0.060294 | 0.060294 | 0.060294 | 0.0 | 2.67 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.04 Other | | 0.1537 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1094124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094124 -3010.8424 -3010.8424 5773.209 -1477.6031 159.34509 18637.885 -3010.8424 0 1094200 -3010.9054 -3010.9054 -25.457161 273.93037 -211.54161 -138.76024 -3010.9054 0 1094300 -3010.9065 -3010.9065 9.5030832 16.770628 -14.05704 25.795661 -3010.9065 0 1094400 -3010.9066 -3010.9066 -0.83937797 2.2954199 1.2301527 -6.0437065 -3010.9066 0 1094500 -3010.9066 -3010.9066 -5.7260177 -9.7600848 -3.0768636 -4.3411047 -3010.9066 0 1094600 -3010.9066 -3010.9066 0.0058104778 -0.024446805 -0.0033337606 0.045212 -3010.9066 0 1094648 -3010.9066 -3010.9066 0.0066378405 -0.032502684 0.0039083863 0.04850782 -3010.9066 0 Loop time of 1.22319 on 1 procs for 524 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 = -3010.84240254 -3010.90661255 -3010.90661255 Force two-norm initial, final = 18.5009 6.86087e-05 Force max component initial, final = 17.7525 4.62037e-05 Final line search alpha, max atom move = 1 4.62037e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8277 | 0.8277 | 0.8277 | 0.0 | 67.67 Neigh | 0.24146 | 0.24146 | 0.24146 | 0.0 | 19.74 Comm | 0.041615 | 0.041615 | 0.041615 | 0.0 | 3.40 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.1117 | | | 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: 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 = 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 : 1094648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094648 -3010.153 -3010.153 4259.1 -1239.962 5.2160983 14012.046 -3010.153 0 1094700 -3010.189 -3010.189 -442.50722 -478.63495 -558.61801 -290.2687 -3010.189 0 1094800 -3010.1902 -3010.1902 10.645272 -72.928865 15.045984 89.818697 -3010.1902 0 1094900 -3010.1902 -3010.1902 -8.5586898 -10.860984 -3.7451742 -11.069911 -3010.1902 0 1095000 -3010.1902 -3010.1902 -2.5918796 -4.7166875 -7.2239179 4.1649665 -3010.1902 0 1095100 -3010.1902 -3010.1902 -0.056617672 -0.30201525 0.14960905 -0.017446816 -3010.1902 0 1095200 -3010.1902 -3010.1902 0.031132079 0.013888629 0.047873137 0.031634471 -3010.1902 0 1095217 -3010.1902 -3010.1902 -0.00060178425 -0.00045717207 7.8349901e-05 -0.0014265306 -3010.1902 0 Loop time of 1.42284 on 1 procs for 569 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 = -3010.15296551 -3010.1902082 -3010.1902082 Force two-norm initial, final = 13.9202 1.92757e-06 Force max component initial, final = 13.3505 1.35919e-06 Final line search alpha, max atom move = 1 1.35919e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 71.91 Neigh | 0.25105 | 0.25105 | 0.25105 | 0.0 | 17.64 Comm | 0.053957 | 0.053957 | 0.053957 | 0.0 | 3.79 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.04 Other | | 0.09402 | | | 6.61 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: 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 = 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 : 1095217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095217 -3009.6756 -3009.6756 2896.8918 -960.86917 45.986717 9605.558 -3009.6756 0 1095300 -3009.6932 -3009.6932 -416.70858 -388.00197 -159.27653 -702.84724 -3009.6932 0 1095400 -3009.6935 -3009.6935 -47.42489 -76.498472 -2.2537832 -63.522415 -3009.6935 0 1095500 -3009.6935 -3009.6935 -8.1437324 -6.0878303 -14.01208 -4.3312868 -3009.6935 0 1095600 -3009.6935 -3009.6935 -0.13792018 1.3217702 2.2179164 -3.9534472 -3009.6935 0 1095700 -3009.6935 -3009.6935 -0.28752689 -0.11227192 -0.74727057 -0.0030381861 -3009.6935 0 1095800 -3009.6935 -3009.6935 -0.15737503 -0.21998388 -0.38408809 0.13194689 -3009.6935 0 1095900 -3009.6935 -3009.6935 -0.035627862 -0.033661769 0.0043008243 -0.077522642 -3009.6935 0 1096000 -3009.6935 -3009.6935 -0.010193293 -0.002904166 -0.019064866 -0.0086108481 -3009.6935 0 1096100 -3009.6935 -3009.6935 -1.0485508e-05 4.0396884e-06 4.9130109e-06 -4.0409224e-05 -3009.6935 0 1096173 -3009.6935 -3009.6935 2.7403106e-07 4.865959e-07 1.8370993e-07 1.5178736e-07 -3009.6935 0 Loop time of 1.95175 on 1 procs for 956 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 = -3009.67562224 -3009.6934913 -3009.6934913 Force two-norm initial, final = 9.55546 6.09033e-10 Force max component initial, final = 9.15426 4.63817e-10 Final line search alpha, max atom move = 1 4.63817e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 73.41 Neigh | 0.25939 | 0.25939 | 0.25939 | 0.0 | 13.29 Comm | 0.073233 | 0.073233 | 0.073233 | 0.0 | 3.75 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.05 Other | | 0.1851 | | | 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: 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 = 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 : 1096173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096173 -3009.4037 -3009.4037 1598.2878 -555.72964 -50.03722 5400.6302 -3009.4037 0 1096200 -3009.4091 -3009.4091 134.4933 231.17564 244.74878 -72.444508 -3009.4091 0 1096300 -3009.4095 -3009.4095 -33.325154 -13.692759 -71.091909 -15.190792 -3009.4095 0 1096400 -3009.4095 -3009.4095 -8.3523971 -8.0829256 -14.823718 -2.1505474 -3009.4095 0 1096500 -3009.4095 -3009.4095 -2.3625918 -0.28918301 -4.1594252 -2.6391672 -3009.4095 0 1096600 -3009.4095 -3009.4095 -0.245751 -0.28144161 -0.22106013 -0.23475125 -3009.4095 0 1096700 -3009.4095 -3009.4095 -0.017230234 -0.047902348 -0.017947328 0.014158973 -3009.4095 0 1096800 -3009.4095 -3009.4095 0.0066109329 0.0024408574 0.0066866141 0.010705327 -3009.4095 0 1096900 -3009.4095 -3009.4095 -0.012907484 -0.0086260436 -0.0056706378 -0.024425771 -3009.4095 0 1096921 -3009.4095 -3009.4095 0.0033573322 0.0031276984 0.0033302216 0.0036140767 -3009.4095 0 Loop time of 1.43048 on 1 procs for 748 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 = -3009.40369073 -3009.40951462 -3009.40951462 Force two-norm initial, final = 5.37747 5.92223e-06 Force max component initial, final = 5.14773 3.44484e-06 Final line search alpha, max atom move = 1 3.44484e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 76.31 Neigh | 0.14891 | 0.14891 | 0.14891 | 0.0 | 10.41 Comm | 0.048767 | 0.048767 | 0.048767 | 0.0 | 3.41 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1402 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1096921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096921 -3009.3332 -3009.3332 555.94964 89.754483 21.574597 1556.5198 -3009.3332 0 1097000 -3009.3337 -3009.3337 -5.6023471 -9.6372053 -4.9048326 -2.2650032 -3009.3337 0 1097100 -3009.3337 -3009.3337 -1.3442516 -0.096823506 -10.050309 6.114378 -3009.3337 0 1097200 -3009.3337 -3009.3337 -0.67349316 -0.44983477 -0.87686576 -0.69377894 -3009.3337 0 1097300 -3009.3337 -3009.3337 -2.0971894 -2.4254574 -1.5148329 -2.3512778 -3009.3337 0 1097400 -3009.3337 -3009.3337 -0.049441221 -0.033231497 0.030977219 -0.14606939 -3009.3337 0 1097500 -3009.3337 -3009.3337 0.021420713 0.017702266 0.1330571 -0.086497229 -3009.3337 0 1097580 -3009.3337 -3009.3337 0.035193286 -0.00012008269 0.055539524 0.050160415 -3009.3337 0 Loop time of 1.18867 on 1 procs for 659 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 = -3009.33323268 -3009.33368998 -3009.33368998 Force two-norm initial, final = 1.53844 7.41304e-05 Force max component initial, final = 1.48377 5.29452e-05 Final line search alpha, max atom move = 1 5.29452e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88229 | 0.88229 | 0.88229 | 0.0 | 74.22 Neigh | 0.14608 | 0.14608 | 0.14608 | 0.0 | 12.29 Comm | 0.04736 | 0.04736 | 0.04736 | 0.0 | 3.98 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.1121 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097580 -3009.4615 -3009.4615 -728.53573 238.35862 -2.2601746 -2421.7056 -3009.4615 0 1097600 -3009.4625 -3009.4625 -662.22288 -1006.7996 -91.150945 -888.71805 -3009.4625 0 1097700 -3009.4627 -3009.4627 -34.510837 43.489445 -107.41341 -39.608547 -3009.4627 0 1097800 -3009.4627 -3009.4627 -1.2288798 -5.2002781 1.2855876 0.22805105 -3009.4627 0 1097900 -3009.4627 -3009.4627 0.26010505 -0.17823566 -0.020843072 0.97939387 -3009.4627 0 1097918 -3009.4627 -3009.4627 0.14801468 0.86879832 -0.64383171 0.21907743 -3009.4627 0 Loop time of 0.782692 on 1 procs for 338 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 = -3009.46146021 -3009.46265847 -3009.46265847 Force two-norm initial, final = 2.4087 0.00110283 Force max component initial, final = 2.30859 0.000828178 Final line search alpha, max atom move = 1 0.000828178 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50925 | 0.50925 | 0.50925 | 0.0 | 65.06 Neigh | 0.18046 | 0.18046 | 0.18046 | 0.0 | 23.06 Comm | 0.035101 | 0.035101 | 0.035101 | 0.0 | 4.48 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.05 Other | | 0.05741 | | | 7.34 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: 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 = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097918 -3009.7914 -3009.7914 -1888.1752 581.66731 -10.193574 -6235.9994 -3009.7914 0 1098000 -3009.7992 -3009.7992 -106.43315 -291.06899 -145.71833 117.48787 -3009.7992 0 1098100 -3009.7994 -3009.7994 -4.5478391 -5.7327521 -3.8679052 -4.04286 -3009.7994 0 1098200 -3009.7994 -3009.7994 1.5704134 -3.4959217 -10.601277 18.808439 -3009.7994 0 1098300 -3009.7994 -3009.7994 2.8306427 3.4545008 2.4537038 2.5837236 -3009.7994 0 1098382 -3009.7994 -3009.7994 0.24178089 0.45545276 -0.13662979 0.40651969 -3009.7994 0 Loop time of 1.16851 on 1 procs for 464 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 = -3009.7913583 -3009.79942063 -3009.79942063 Force two-norm initial, final = 6.19722 0.000599317 Force max component initial, final = 5.94446 0.000434107 Final line search alpha, max atom move = 1 0.000434107 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82846 | 0.82846 | 0.82846 | 0.0 | 70.90 Neigh | 0.17957 | 0.17957 | 0.17957 | 0.0 | 15.37 Comm | 0.045301 | 0.045301 | 0.045301 | 0.0 | 3.88 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.04 Other | | 0.1145 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098382 -3010.3287 -3010.3287 -3191.3512 722.92299 -195.89803 -10101.079 -3010.3287 0 1098400 -3010.3466 -3010.3466 378.39745 125.11924 1099.9924 -89.91927 -3010.3466 0 1098500 -3010.3499 -3010.3499 -81.952439 -123.43698 53.453994 -175.87434 -3010.3499 0 1098600 -3010.35 -3010.35 -4.4752449 -12.638028 -6.6911211 5.9034148 -3010.35 0 1098700 -3010.35 -3010.35 17.677208 1.2245144 52.303259 -0.49614873 -3010.35 0 1098800 -3010.35 -3010.35 -3.9593058 -1.3689841 0.27575403 -10.784687 -3010.35 0 1098900 -3010.35 -3010.35 5.183649 7.167834 6.5871326 1.7959803 -3010.35 0 1099000 -3010.35 -3010.35 0.036689608 -0.057041664 0.11989973 0.047210759 -3010.35 0 1099100 -3010.35 -3010.35 -0.065046427 -0.30485561 0.41935143 -0.30963511 -3010.35 0 1099200 -3010.35 -3010.35 -0.00016563342 0.00015489001 -0.00093709937 0.00028530911 -3010.35 0 1099300 -3010.35 -3010.35 1.4356122e-07 -1.4629332e-06 7.8514577e-07 1.1084711e-06 -3010.35 0 1099400 -3010.35 -3010.35 2.2716262e-07 3.4792017e-07 1.4717471e-07 1.8639298e-07 -3010.35 0 1099446 -3010.35 -3010.35 -2.6952505e-08 9.8806292e-09 -1.1209986e-07 2.1361713e-08 -3010.35 0 Loop time of 2.2482 on 1 procs for 1064 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 = -3010.32866598 -3010.34999173 -3010.34999173 Force two-norm initial, final = 10.0181 1.45147e-10 Force max component initial, final = 9.62776 1.06829e-10 Final line search alpha, max atom move = 1 1.06829e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6855 | 1.6855 | 1.6855 | 0.0 | 74.97 Neigh | 0.25603 | 0.25603 | 0.25603 | 0.0 | 11.39 Comm | 0.094007 | 0.094007 | 0.094007 | 0.0 | 4.18 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.05 Other | | 0.2112 | | | 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: 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 = 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 : 1099446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099446 -3011.0815 -3011.0815 -4133.6423 1152.9903 39.767737 -13593.685 -3011.0815 0 1099500 -3011.1206 -3011.1206 -592.86523 -264.32821 -1132.9167 -381.35075 -3011.1206 0 1099600 -3011.1218 -3011.1218 6.1975052 -19.104311 7.7436203 29.953206 -3011.1218 0 1099700 -3011.1219 -3011.1219 -3.4163644 -1.4209352 -3.5323551 -5.2958029 -3011.1219 0 1099800 -3011.1219 -3011.1219 -1.4099711 -1.7096662 -1.4656919 -1.0545553 -3011.1219 0 1099900 -3011.1219 -3011.1219 -1.1205499 -1.6141883 0.52822382 -2.2756853 -3011.1219 0 1100000 -3011.1219 -3011.1219 -0.19639836 0.18373807 -0.0058089909 -0.76712416 -3011.1219 0 1100100 -3011.1219 -3011.1219 0.0054241169 0.02667046 -0.0010495356 -0.0093485735 -3011.1219 0 1100200 -3011.1219 -3011.1219 0.0010595501 0.003226713 0.0029730324 -0.0030210951 -3011.1219 0 1100300 -3011.1219 -3011.1219 2.1215257e-06 1.9468579e-06 2.0524291e-06 2.3652902e-06 -3011.1219 0 1100391 -3011.1219 -3011.1219 5.078276e-08 1.1854547e-07 -2.1297352e-08 5.5100165e-08 -3011.1219 0 Loop time of 2.35116 on 1 procs for 945 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 = -3011.08151504 -3011.12185407 -3011.12185407 Force two-norm initial, final = 13.5076 1.45541e-10 Force max component initial, final = 12.9542 1.12938e-10 Final line search alpha, max atom move = 1 1.12938e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7693 | 1.7693 | 1.7693 | 0.0 | 75.25 Neigh | 0.2665 | 0.2665 | 0.2665 | 0.0 | 11.33 Comm | 0.085547 | 0.085547 | 0.085547 | 0.0 | 3.64 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.05 Other | | 0.2284 | | | 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: 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 = 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 : 1100391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100391 -3012.0608 -3012.0608 -5390.8444 1291.6547 -73.521702 -17390.666 -3012.0608 0 1100400 -3012.106 -3012.106 3898.2169 1597.4003 6544.7173 3552.5332 -3012.106 0 1100500 -3012.1265 -3012.1265 -573.78059 -863.06712 -972.35507 114.0804 -3012.1265 0 1100600 -3012.1272 -3012.1272 -16.398988 -6.8226987 -17.274901 -25.099363 -3012.1272 0 1100700 -3012.1272 -3012.1272 -16.015032 25.756749 -9.0575097 -64.744334 -3012.1272 0 1100800 -3012.1272 -3012.1272 -0.93461512 -0.48218722 -1.5487794 -0.77287878 -3012.1272 0 1100900 -3012.1272 -3012.1272 0.010418749 0.026462493 -0.023469164 0.028262918 -3012.1272 0 1101000 -3012.1272 -3012.1272 0.010254122 -0.0015325692 0.015828347 0.016466589 -3012.1272 0 1101100 -3012.1272 -3012.1272 3.6916846e-07 1.0548638e-05 2.034547e-05 -2.9786603e-05 -3012.1272 0 1101200 -3012.1272 -3012.1272 8.5195945e-09 7.4221578e-08 4.1869504e-08 -9.0532299e-08 -3012.1272 0 1101291 -3012.1272 -3012.1272 -3.8776775e-08 -8.8525191e-08 -4.444765e-08 1.6642515e-08 -3012.1272 0 Loop time of 3.14125 on 1 procs for 900 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 = -3012.06075118 -3012.12723123 -3012.12723123 Force two-norm initial, final = 17.2591 1.05021e-10 Force max component initial, final = 16.5684 8.43095e-11 Final line search alpha, max atom move = 1 8.43095e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2886 | 2.2886 | 2.2886 | 0.0 | 72.86 Neigh | 0.40865 | 0.40865 | 0.40865 | 0.0 | 13.01 Comm | 0.13521 | 0.13521 | 0.13521 | 0.0 | 4.30 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.03 Other | | 0.3075 | | | 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: 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 = 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 : 1101291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101291 -3013.2791 -3013.2791 -6630.923 1289.0001 -88.462901 -21093.306 -3013.2791 0 1101300 -3013.3468 -3013.3468 5275.0255 2362.1911 9164.2193 4298.6661 -3013.3468 0 1101400 -3013.3777 -3013.3777 -335.19487 -121.71038 -723.70512 -160.1691 -3013.3777 0 1101500 -3013.3782 -3013.3782 -59.379159 -85.520452 -95.973963 3.3569391 -3013.3782 0 1101600 -3013.3782 -3013.3782 1.5301654 2.1513729 7.0361815 -4.5970582 -3013.3782 0 1101700 -3013.3782 -3013.3782 -0.038985707 -0.20254519 2.4286148 -2.3430267 -3013.3782 0 1101800 -3013.3782 -3013.3782 4.4018317 -3.2888245 5.1701099 11.32421 -3013.3782 0 1101900 -3013.3782 -3013.3782 0.22105499 0.22653661 0.26681281 0.16981553 -3013.3782 0 1102000 -3013.3782 -3013.3782 -0.66390441 -0.84557499 -0.50138341 -0.64475482 -3013.3782 0 1102076 -3013.3782 -3013.3782 -0.068129083 -0.062340936 -0.10260864 -0.039437677 -3013.3782 0 Loop time of 3.19068 on 1 procs for 785 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 = -3013.279117 -3013.37819925 -3013.37819925 Force two-norm initial, final = 20.9159 0.000124598 Force max component initial, final = 20.0894 9.76908e-05 Final line search alpha, max atom move = 1 9.76908e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1365 | 2.1365 | 2.1365 | 0.0 | 66.96 Neigh | 0.63783 | 0.63783 | 0.63783 | 0.0 | 19.99 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 4.79 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.03 Other | | 0.2623 | | | 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: 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 = 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 : 1102076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102076 -3014.7495 -3014.7495 -7771.4477 1309.6219 -2.9700156 -24620.995 -3014.7495 0 1102100 -3014.8746 -3014.8746 -5167.9009 -5587.1472 -6111.3178 -3805.2377 -3014.8746 0 1102200 -3014.8874 -3014.8874 -63.905314 -32.12021 6.55813 -166.15386 -3014.8874 0 1102300 -3014.8875 -3014.8875 -117.5767 -99.36411 -150.07454 -103.29145 -3014.8875 0 1102400 -3014.8875 -3014.8875 -81.25067 -89.552632 -62.822925 -91.376452 -3014.8875 0 1102500 -3014.8875 -3014.8875 0.44680855 1.07162 0.03740418 0.2314015 -3014.8875 0 1102600 -3014.8875 -3014.8875 -0.079779275 0.087998593 0.026206551 -0.35354297 -3014.8875 0 1102700 -3014.8875 -3014.8875 0.033592536 0.0007074893 0.073342618 0.026727501 -3014.8875 0 1102800 -3014.8875 -3014.8875 0.0001251565 0.00061302697 0.00071673834 -0.0009542958 -3014.8875 0 1102891 -3014.8875 -3014.8875 2.3751088e-07 2.9955021e-06 -1.178046e-06 -1.1049235e-06 -3014.8875 0 Loop time of 3.20357 on 1 procs for 815 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.74948018 -3014.88751383 -3014.88751383 Force two-norm initial, final = 24.4102 4.06205e-09 Force max component initial, final = 23.44 2.85034e-09 Final line search alpha, max atom move = 1 2.85034e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2331 | 2.2331 | 2.2331 | 0.0 | 69.71 Neigh | 0.50796 | 0.50796 | 0.50796 | 0.0 | 15.86 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 4.49 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.03 Other | | 0.3173 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1102891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102891 -3016.4826 -3016.4826 -8972.7859 1037.0901 20.652938 -27976.101 -3016.4826 0 1102900 -3016.6079 -3016.6079 8022.993 4632.305 14812.252 4624.4223 -3016.6079 0 1103000 -3016.6635 -3016.6635 728.89479 -1500.8755 2631.085 1056.4748 -3016.6635 0 1103100 -3016.6649 -3016.6649 -16.471785 -60.435306 74.138086 -63.118134 -3016.6649 0 1103200 -3016.6649 -3016.6649 43.813059 120.35939 73.642497 -62.562714 -3016.6649 0 1103300 -3016.6649 -3016.6649 -1.6375282 -7.0332809 -0.5992936 2.7199898 -3016.6649 0 1103400 -3016.6649 -3016.6649 9.3238338 3.7011186 18.114596 6.1557872 -3016.6649 0 1103500 -3016.6649 -3016.6649 2.4391391 0.64600823 3.0236868 3.6477224 -3016.6649 0 1103600 -3016.6649 -3016.6649 -0.044200042 -0.081234059 -0.0052965092 -0.046069557 -3016.6649 0 1103700 -3016.6649 -3016.6649 0.00087763696 0.00070878876 -0.0035391473 0.0054632694 -3016.6649 0 1103800 -3016.6649 -3016.6649 3.7326611e-07 3.4173943e-07 1.2721289e-06 -4.9407004e-07 -3016.6649 0 1103892 -3016.6649 -3016.6649 5.2392644e-07 7.3995254e-07 3.7753387e-07 4.5429291e-07 -3016.6649 0 Loop time of 3.95312 on 1 procs for 1001 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 = -3016.48259613 -3016.66491697 -3016.66491697 Force two-norm initial, final = 27.7293 9.1469e-10 Force max component initial, final = 26.6218 7.03714e-10 Final line search alpha, max atom move = 1 7.03714e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6543 | 2.6543 | 2.6543 | 0.0 | 67.14 Neigh | 0.68886 | 0.68886 | 0.68886 | 0.0 | 17.43 Comm | 0.20248 | 0.20248 | 0.20248 | 0.0 | 5.12 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.03 Other | | 0.406 | | | 10.27 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: 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 = 276 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 : 1103892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103892 -3018.4803 -3018.4803 -10240.725 388.91954 84.11195 -31195.207 -3018.4803 0 1103900 -3018.6352 -3018.6352 -1347.3865 -521.52963 1276.1146 -4796.7446 -3018.6352 0 1104000 -3018.71 -3018.71 78.067482 -33.386297 249.25382 18.334921 -3018.71 0 1104100 -3018.7105 -3018.7105 68.648287 48.100335 64.653862 93.190665 -3018.7105 0 1104200 -3018.7105 -3018.7105 -2.902669 -6.2964919 7.6889884 -10.100503 -3018.7105 0 1104300 -3018.7105 -3018.7105 -2.3158984 -5.3964809 -0.34376857 -1.2074458 -3018.7105 0 1104400 -3018.7105 -3018.7105 0.3442459 1.226554 0.39026953 -0.58408584 -3018.7105 0 1104500 -3018.7105 -3018.7105 0.64323845 0.058998 0.41134156 1.4593758 -3018.7105 0 1104600 -3018.7105 -3018.7105 0.04958255 0.16193996 0.081462073 -0.09465438 -3018.7105 0 1104700 -3018.7105 -3018.7105 0.034194082 0.14367621 -0.13394686 0.092852899 -3018.7105 0 1104800 -3018.7105 -3018.7105 0.02531911 0.017673052 0.020956394 0.037327885 -3018.7105 0 1104900 -3018.7105 -3018.7105 0.004147619 0.0048265513 0.002178588 0.0054377177 -3018.7105 0 1105000 -3018.7105 -3018.7105 2.7613514e-05 -0.00079020792 -0.00050607776 0.0013791262 -3018.7105 0 1105041 -3018.7105 -3018.7105 -2.170468e-08 4.2275987e-07 -3.5318336e-07 -1.3469056e-07 -3018.7105 0 Loop time of 4.33695 on 1 procs for 1149 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 = -3018.48030235 -3018.71054325 -3018.71054325 Force two-norm initial, final = 30.9038 7.67809e-10 Force max component initial, final = 29.6696 4.01816e-10 Final line search alpha, max atom move = 1 4.01816e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2854 | 3.2854 | 3.2854 | 0.0 | 75.75 Neigh | 0.48837 | 0.48837 | 0.48837 | 0.0 | 11.26 Comm | 0.16915 | 0.16915 | 0.16915 | 0.0 | 3.90 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.03 Other | | 0.3923 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1105041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105041 -3020.7248 -3020.7248 -11096.644 -262.03206 400.403 -33428.304 -3020.7248 0 1105100 -3020.9892 -3020.9892 74.74614 -272.01746 520.32496 -24.069076 -3020.9892 0 1105200 -3020.9976 -3020.9976 -89.617272 -118.87451 -19.347449 -130.62985 -3020.9976 0 1105300 -3020.9977 -3020.9977 -13.036953 -93.651475 -80.686767 135.22738 -3020.9977 0 1105400 -3020.9977 -3020.9977 -7.6738927 1.3689014 -11.747439 -12.64314 -3020.9977 0 1105500 -3020.9977 -3020.9977 5.6788083 12.818976 -7.4013104 11.618759 -3020.9977 0 1105600 -3020.9977 -3020.9977 0.57474775 0.11703318 1.1773657 0.42984435 -3020.9977 0 1105700 -3020.9977 -3020.9977 0.3382366 0.68415435 -0.045996177 0.37655162 -3020.9977 0 1105800 -3020.9977 -3020.9977 -0.024726944 0.020166267 -0.11545873 0.021111637 -3020.9977 0 1105900 -3020.9977 -3020.9977 0.011531951 0.021848992 0.011123396 0.0016234643 -3020.9977 0 1106000 -3020.9977 -3020.9977 -0.0068322528 -0.012801256 -0.016766465 0.0090709623 -3020.9977 0 1106100 -3020.9977 -3020.9977 9.5269783e-05 -0.0021620084 -0.0026537833 0.0051016011 -3020.9977 0 1106200 -3020.9977 -3020.9977 6.6624936e-06 7.7587217e-06 1.0208318e-05 2.0204407e-06 -3020.9977 0 1106283 -3020.9977 -3020.9977 7.5973409e-08 -2.0915247e-08 1.2397425e-07 1.2486122e-07 -3020.9977 0 Loop time of 4.81135 on 1 procs for 1242 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 = -3020.7248276 -3020.99771388 -3020.99771388 Force two-norm initial, final = 33.1507 3.4264e-10 Force max component initial, final = 31.775 1.18691e-10 Final line search alpha, max atom move = 1 1.18691e-10 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3502 | 3.3502 | 3.3502 | 0.0 | 69.63 Neigh | 0.73611 | 0.73611 | 0.73611 | 0.0 | 15.30 Comm | 0.21374 | 0.21374 | 0.21374 | 0.0 | 4.44 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.03 Other | | 0.5094 | | | 10.59 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 298 Dangerous builds = 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 : 1106283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106283 -3023.1581 -3023.1581 -11790.52 -1414.6102 815.47735 -34772.426 -3023.1581 0 1106300 -3023.4119 -3023.4119 -2827.8581 2849.9269 -5538.2403 -5795.2609 -3023.4119 0 1106400 -3023.4602 -3023.4602 -105.44825 -85.095949 -133.95291 -97.295895 -3023.4602 0 1106500 -3023.4615 -3023.4615 -12.584355 6.8184692 -39.455868 -5.1156653 -3023.4615 0 1106600 -3023.4615 -3023.4615 -33.067195 -30.980177 -17.566733 -50.654676 -3023.4615 0 1106700 -3023.4615 -3023.4615 -2.1967863 -2.6236861 -2.1767789 -1.7898938 -3023.4615 0 1106800 -3023.4615 -3023.4615 5.2525547 4.5131146 6.6916993 4.5528501 -3023.4615 0 1106900 -3023.4615 -3023.4615 -0.0016976564 0.051324284 -0.082893751 0.026476498 -3023.4615 0 1107000 -3023.4615 -3023.4615 -0.00071885083 -0.00035054125 -0.0011443246 -0.00066168665 -3023.4615 0 1107100 -3023.4615 -3023.4615 -8.407211e-07 -9.7069342e-07 -8.4440173e-07 -7.0706815e-07 -3023.4615 0 1107131 -3023.4615 -3023.4615 -1.1207348e-06 -1.4374192e-06 -7.2019279e-07 -1.2045925e-06 -3023.4615 0 Loop time of 3.55632 on 1 procs for 848 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 = -3023.15812127 -3023.46153117 -3023.46153117 Force two-norm initial, final = 34.5395 2.01582e-09 Force max component initial, final = 33.0325 1.36446e-09 Final line search alpha, max atom move = 1 1.36446e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4056 | 2.4056 | 2.4056 | 0.0 | 67.64 Neigh | 0.69859 | 0.69859 | 0.69859 | 0.0 | 19.64 Comm | 0.20045 | 0.20045 | 0.20045 | 0.0 | 5.64 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.03 Other | | 0.2504 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 310 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 : 1107131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107131 -3025.6687 -3025.6687 -11831.327 -2767.3233 1609.9055 -34336.564 -3025.6687 0 1107200 -3025.9621 -3025.9621 -150.03016 886.35003 -610.74015 -725.70035 -3025.9621 0 1107300 -3025.9691 -3025.9691 125.56212 -67.516459 391.03222 53.170587 -3025.9691 0 1107400 -3025.9692 -3025.9692 -60.333452 -292.94048 -40.093288 152.03341 -3025.9692 0 1107500 -3025.9692 -3025.9692 18.364237 1.3024872 5.4548201 48.335404 -3025.9692 0 1107600 -3025.9692 -3025.9692 -4.34952 -9.5794616 -1.1790463 -2.290052 -3025.9692 0 1107700 -3025.9692 -3025.9692 -0.078224401 0.060887744 -0.030000457 -0.26556049 -3025.9692 0 1107800 -3025.9692 -3025.9692 -0.10436917 -0.24181902 0.035547931 -0.10683643 -3025.9692 0 1107900 -3025.9692 -3025.9692 0.0049168131 0.0013285903 0.00087638601 0.012545463 -3025.9692 0 1108000 -3025.9692 -3025.9692 5.2326702e-05 6.2888453e-05 -4.7232553e-06 9.8814909e-05 -3025.9692 0 1108067 -3025.9692 -3025.9692 -1.2380345e-05 -4.2782075e-05 -6.4249395e-05 6.9890436e-05 -3025.9692 0 Loop time of 3.79758 on 1 procs for 936 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 = -3025.66871532 -3025.96921945 -3025.96921945 Force two-norm initial, final = 34.2391 1.09798e-07 Force max component initial, final = 32.5977 6.63577e-08 Final line search alpha, max atom move = 1 6.63577e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5736 | 2.5736 | 2.5736 | 0.0 | 67.77 Neigh | 0.77087 | 0.77087 | 0.77087 | 0.0 | 20.30 Comm | 0.13807 | 0.13807 | 0.13807 | 0.0 | 3.64 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.03 Other | | 0.3137 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 322 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 : 1108067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108067 -3028.0486 -3028.0486 -11094.262 -4528.1419 2672.3169 -31426.962 -3028.0486 0 1108100 -3028.2876 -3028.2876 -1249.6062 1319.8204 1968.1898 -7036.8289 -3028.2876 0 1108200 -3028.3032 -3028.3032 -26.828712 156.17594 -237.05356 0.39148746 -3028.3032 0 1108300 -3028.3036 -3028.3036 -121.90283 -271.21778 -43.619433 -50.871286 -3028.3036 0 1108400 -3028.3036 -3028.3036 -18.298718 -3.1913385 -21.464366 -30.240451 -3028.3036 0 1108500 -3028.3036 -3028.3036 4.2753686 9.1900735 0.51275506 3.1232773 -3028.3036 0 1108600 -3028.3036 -3028.3036 1.5292677 3.023343 -1.2642717 2.8287317 -3028.3036 0 1108700 -3028.3036 -3028.3036 -0.019190158 -0.18306542 0.053255144 0.072239801 -3028.3036 0 1108800 -3028.3036 -3028.3036 0.0049017807 -0.0022504377 0.0049464545 0.012009325 -3028.3036 0 1108900 -3028.3036 -3028.3036 -1.8493861e-05 -1.0389025e-05 -5.993846e-05 1.4845902e-05 -3028.3036 0 1109000 -3028.3036 -3028.3036 6.3950711e-07 6.104547e-07 5.119777e-07 7.9608893e-07 -3028.3036 0 1109020 -3028.3036 -3028.3036 1.4239137e-07 3.3994671e-08 1.2258953e-07 2.7058989e-07 -3028.3036 0 Loop time of 3.86181 on 1 procs for 953 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 = -3028.04862273 -3028.30361935 -3028.30361935 Force two-norm initial, final = 31.6322 3.34782e-10 Force max component initial, final = 29.8176 2.56763e-10 Final line search alpha, max atom move = 1 2.56763e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6254 | 2.6254 | 2.6254 | 0.0 | 67.98 Neigh | 0.71453 | 0.71453 | 0.71453 | 0.0 | 18.50 Comm | 0.18774 | 0.18774 | 0.18774 | 0.0 | 4.86 Output | 0.015922 | 0.015922 | 0.015922 | 0.0 | 0.41 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.03 Other | | 0.317 | | | 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: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 296 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 : 1109020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109020 -3030.0187 -3030.0187 -9026.3433 -6281.8806 4259.0816 -25056.231 -3030.0187 0 1109100 -3030.1785 -3030.1785 -800.47711 -1270.1942 -1419.7325 288.49543 -3030.1785 0 1109200 -3030.181 -3030.181 -90.188165 -25.467054 -36.331503 -208.76594 -3030.181 0 1109300 -3030.1811 -3030.1811 0.87912816 29.931146 -26.779789 -0.51397177 -3030.1811 0 1109400 -3030.1811 -3030.1811 -1.4167935 9.4262646 -15.646482 1.9698374 -3030.1811 0 1109500 -3030.1811 -3030.1811 23.558401 19.762161 21.698253 29.214788 -3030.1811 0 1109600 -3030.1811 -3030.1811 -0.50495962 1.3113724 -1.0545121 -1.7717391 -3030.1811 0 1109700 -3030.1811 -3030.1811 1.3937031 1.6028276 1.0204742 1.5578074 -3030.1811 0 1109800 -3030.1811 -3030.1811 -0.0043028966 -0.0043020117 -0.0031691233 -0.0054375547 -3030.1811 0 1109900 -3030.1811 -3030.1811 -3.4045451e-05 0.00017505891 -0.00017740344 -9.979182e-05 -3030.1811 0 1110000 -3030.1811 -3030.1811 -2.7735835e-06 -7.4779568e-06 -3.1274704e-06 2.2846766e-06 -3030.1811 0 1110030 -3030.1811 -3030.1811 4.9007043e-08 -4.0379486e-09 8.3714095e-08 6.7344983e-08 -3030.1811 0 Loop time of 4.10841 on 1 procs for 1010 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 = -3030.01874995 -3030.18108905 -3030.18108905 Force two-norm initial, final = 25.9528 3.22355e-10 Force max component initial, final = 23.7603 9.15096e-11 Final line search alpha, max atom move = 1 9.15096e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8827 | 2.8827 | 2.8827 | 0.0 | 70.17 Neigh | 0.69502 | 0.69502 | 0.69502 | 0.0 | 16.92 Comm | 0.13758 | 0.13758 | 0.13758 | 0.0 | 3.35 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.03 Other | | 0.3916 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 310 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 : 1110030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110030 -3031.2774 -3031.2774 -6133.5098 -8227.4256 5885.4305 -16058.534 -3031.2774 0 1110100 -3031.3396 -3031.3396 -264.50629 -1052.679 -267.87385 527.03393 -3031.3396 0 1110200 -3031.3409 -3031.3409 -61.980564 -27.214495 1.1512273 -159.87843 -3031.3409 0 1110300 -3031.341 -3031.341 26.525635 64.997819 -7.3385105 21.917597 -3031.341 0 1110400 -3031.341 -3031.341 5.2803481 -3.7186884 -19.18329 38.743023 -3031.341 0 1110500 -3031.341 -3031.341 -0.50572011 -2.2311056 -0.0086355416 0.72258084 -3031.341 0 1110600 -3031.341 -3031.341 -0.061888841 0.041219495 -0.078316194 -0.14856982 -3031.341 0 1110700 -3031.341 -3031.341 -0.022754858 -0.027140914 0.024547288 -0.065670948 -3031.341 0 1110704 -3031.341 -3031.341 -0.025012186 0.0013333285 -0.035112097 -0.041257791 -3031.341 0 Loop time of 2.82403 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 = -3031.27736719 -3031.34097749 -3031.34097749 Force two-norm initial, final = 18.6143 5.21462e-05 Force max component initial, final = 15.2218 3.91105e-05 Final line search alpha, max atom move = 1 3.91105e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0033 | 2.0033 | 2.0033 | 0.0 | 70.94 Neigh | 0.47623 | 0.47623 | 0.47623 | 0.0 | 16.86 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 3.72 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.03 Other | | 0.2384 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 236 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 : 1110704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110704 -3031.6665 -3031.6665 -1734.7334 -8447.3244 7721.0552 -4477.9309 -3031.6665 0 1110800 -3031.6732 -3031.6732 28.669636 30.410391 42.54797 13.050548 -3031.6732 0 1110900 -3031.6732 -3031.6732 -22.726843 -30.692169 -3.8982264 -33.590133 -3031.6732 0 1111000 -3031.6732 -3031.6732 -4.8624633 0.3837479 -7.0263871 -7.9447508 -3031.6732 0 1111100 -3031.6732 -3031.6732 -0.067071043 -0.2601417 -1.6791723 1.7381009 -3031.6732 0 1111200 -3031.6732 -3031.6732 -0.059379501 -0.033121703 -0.060276561 -0.084740237 -3031.6732 0 1111300 -3031.6732 -3031.6732 -4.646526e-05 -0.0025429387 0.00076229512 0.0016412478 -3031.6732 0 1111400 -3031.6732 -3031.6732 0.00088371953 0.00086128579 0.00087213328 0.00091773952 -3031.6732 0 1111500 -3031.6732 -3031.6732 3.3091014e-07 2.4014987e-07 5.8946379e-07 1.6311675e-07 -3031.6732 0 1111525 -3031.6732 -3031.6732 -1.7454816e-07 -1.7578626e-07 -1.375804e-07 -2.1027782e-07 -3031.6732 0 Loop time of 3.03094 on 1 procs for 821 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 = -3031.66651028 -3031.67323412 -3031.67323412 Force two-norm initial, final = 11.7272 3.93261e-10 Force max component initial, final = 8.0051 1.99273e-10 Final line search alpha, max atom move = 1 1.99273e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3071 | 2.3071 | 2.3071 | 0.0 | 76.12 Neigh | 0.35122 | 0.35122 | 0.35122 | 0.0 | 11.59 Comm | 0.098293 | 0.098293 | 0.098293 | 0.0 | 3.24 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.03 Other | | 0.2731 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111525 -3031.2755 -3031.2755 2034.3661 -8263.288 8751.8548 5614.5315 -3031.2755 0 1111600 -3031.2847 -3031.2847 -60.792599 -63.320467 -46.211842 -72.845487 -3031.2847 0 1111700 -3031.2848 -3031.2848 0.39995065 -3.8035454 0.33096915 4.6724282 -3031.2848 0 1111800 -3031.2848 -3031.2848 0.10002447 -11.086552 3.6712726 7.7153528 -3031.2848 0 1111900 -3031.2848 -3031.2848 0.38984429 0.5223986 0.77111566 -0.12398138 -3031.2848 0 1112000 -3031.2848 -3031.2848 0.019167664 0.14178592 -0.062434227 -0.021848702 -3031.2848 0 1112100 -3031.2848 -3031.2848 0.00033065328 -0.0016005106 0.0011689757 0.0014234948 -3031.2848 0 1112200 -3031.2848 -3031.2848 0.00013871899 -0.0010910574 0.00082011152 0.00068710282 -3031.2848 0 1112263 -3031.2848 -3031.2848 1.7950777e-07 4.5681244e-05 -4.7739648e-05 2.596927e-06 -3031.2848 0 Loop time of 2.78709 on 1 procs for 738 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 = -3031.27549473 -3031.28482944 -3031.28482944 Force two-norm initial, final = 12.7041 6.72812e-08 Force max component initial, final = 8.29312 4.52302e-08 Final line search alpha, max atom move = 1 4.52302e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.135 | 2.135 | 2.135 | 0.0 | 76.60 Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 11.00 Comm | 0.092118 | 0.092118 | 0.092118 | 0.0 | 3.31 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.03 Other | | 0.2522 | | | 9.05 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 = 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 : 1112263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112263 -3030.3905 -3030.3905 4843.6091 -7302.5388 9123.9788 12709.387 -3030.3905 0 1112300 -3030.4254 -3030.4254 34.447308 -448.20362 637.53649 -85.990945 -3030.4254 0 1112400 -3030.4279 -3030.4279 173.01773 226.75457 93.520252 198.77838 -3030.4279 0 1112500 -3030.428 -3030.428 7.7598011 -27.680915 37.010226 13.950092 -3030.428 0 1112600 -3030.428 -3030.428 1.0954462 1.5433061 1.365791 0.37724151 -3030.428 0 1112700 -3030.428 -3030.428 -4.440515 -0.5683569 -0.5122896 -12.240899 -3030.428 0 1112800 -3030.428 -3030.428 -0.4812083 -0.42525154 -0.42609057 -0.59228279 -3030.428 0 1112872 -3030.428 -3030.428 0.0024917211 0.0087280708 0.032427336 -0.033680243 -3030.428 0 Loop time of 2.45501 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 = -3030.39047919 -3030.42796993 -3030.42796993 Force two-norm initial, final = 16.8133 4.75699e-05 Force max component initial, final = 12.0442 3.19159e-05 Final line search alpha, max atom move = 1 3.19159e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6738 | 1.6738 | 1.6738 | 0.0 | 68.18 Neigh | 0.43756 | 0.43756 | 0.43756 | 0.0 | 17.82 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 4.78 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.03 Other | | 0.2253 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 187 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112872 -3029.3125 -3029.3125 5950.8454 -6182.8495 8179.6491 15855.737 -3029.3125 0 1112900 -3029.364 -3029.364 453.11957 400.00016 509.79644 449.56211 -3029.364 0 1113000 -3029.3685 -3029.3685 -134.42508 -68.856767 -161.10367 -173.3148 -3029.3685 0 1113100 -3029.3687 -3029.3687 -14.828328 -17.485689 -31.05351 4.0542146 -3029.3687 0 1113200 -3029.3687 -3029.3687 1.8532472 2.0250475 3.0815671 0.45312689 -3029.3687 0 1113248 -3029.3687 -3029.3687 0.72922029 0.32529432 0.59653515 1.2658314 -3029.3687 0 Loop time of 1.6739 on 1 procs for 376 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 = -3029.3124872 -3029.36869551 -3029.36869551 Force two-norm initial, final = 18.537 0.0014293 Force max component initial, final = 15.0287 0.00119974 Final line search alpha, max atom move = 1 0.00119974 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96692 | 0.96692 | 0.96692 | 0.0 | 57.76 Neigh | 0.52151 | 0.52151 | 0.52151 | 0.0 | 31.16 Comm | 0.03516 | 0.03516 | 0.03516 | 0.0 | 2.10 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.03 Other | | 0.1498 | | | 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 211 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 : 1113248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113248 -3028.2509 -3028.2509 6024.3062 -5100.2334 6992.8898 16180.262 -3028.2509 0 1113300 -3028.305 -3028.305 -504.42469 -717.65756 -304.88085 -490.73567 -3028.305 0 1113400 -3028.307 -3028.307 20.504225 12.956387 29.739336 18.816952 -3028.307 0 1113500 -3028.307 -3028.307 -1.4561272 -10.124873 7.6522191 -1.895728 -3028.307 0 1113600 -3028.307 -3028.307 0.61097754 -16.469305 -3.248876 21.551113 -3028.307 0 1113700 -3028.307 -3028.307 -0.31257703 1.5406415 -1.2654913 -1.2128813 -3028.307 0 1113800 -3028.307 -3028.307 0.087482925 0.10141362 0.052035818 0.10899933 -3028.307 0 1113814 -3028.307 -3028.307 0.030408027 0.021616456 0.046438031 0.023169595 -3028.307 0 Loop time of 2.27424 on 1 procs for 566 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 = -3028.25086519 -3028.30702745 -3028.30702745 Force two-norm initial, final = 18.0606 9.10042e-05 Force max component initial, final = 15.3399 4.40328e-05 Final line search alpha, max atom move = 1 4.40328e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6275 | 1.6275 | 1.6275 | 0.0 | 71.56 Neigh | 0.42351 | 0.42351 | 0.42351 | 0.0 | 18.62 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 4.50 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.03 Other | | 0.1201 | | | 5.28 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: 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 = 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 : 1113814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113814 -3027.329 -3027.329 5360.2401 -3853.0713 5710.2058 14223.586 -3027.329 0 1113900 -3027.372 -3027.372 -314.6521 -600.92716 -356.83175 13.802616 -3027.372 0 1114000 -3027.3726 -3027.3726 -183.92001 -52.926512 -332.5842 -166.24932 -3027.3726 0 1114100 -3027.3726 -3027.3726 -2.227621 -3.1147823 3.3385312 -6.906612 -3027.3726 0 1114200 -3027.3726 -3027.3726 1.4528124 -0.64641609 5.9874675 -0.98261417 -3027.3726 0 1114300 -3027.3726 -3027.3726 -1.2467611 -1.3539443 -0.96898726 -1.4173519 -3027.3726 0 1114376 -3027.3726 -3027.3726 -0.73406553 -1.6020049 -1.0137146 0.41352291 -3027.3726 0 Loop time of 2.14337 on 1 procs for 562 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 = -3027.32898522 -3027.37258548 -3027.37258548 Force two-norm initial, final = 15.5814 0.00193013 Force max component initial, final = 13.488 0.00151962 Final line search alpha, max atom move = 1 0.00151962 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 61.49 Neigh | 0.5046 | 0.5046 | 0.5046 | 0.0 | 23.54 Comm | 0.12516 | 0.12516 | 0.12516 | 0.0 | 5.84 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.03 Other | | 0.1948 | | | 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: 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 = 219 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114376 -3026.6122 -3026.6122 4098.8014 -2846.488 4093.9005 11048.992 -3026.6122 0 1114400 -3026.6365 -3026.6365 -198.3494 -138.13262 -259.97118 -196.94439 -3026.6365 0 1114500 -3026.6387 -3026.6387 -68.131435 69.614924 41.166907 -315.17614 -3026.6387 0 1114600 -3026.6389 -3026.6389 -6.3257762 -32.232742 -3.7286961 16.984109 -3026.6389 0 1114700 -3026.6389 -3026.6389 -12.328679 -3.1774547 -14.953863 -18.854718 -3026.6389 0 1114800 -3026.6389 -3026.6389 -0.13647012 -1.9314312 4.7575449 -3.235524 -3026.6389 0 1114900 -3026.6389 -3026.6389 -1.2803618 -3.359164 -0.41395304 -0.067968519 -3026.6389 0 1115000 -3026.6389 -3026.6389 0.55882113 -0.19387692 1.1262176 0.74412273 -3026.6389 0 1115100 -3026.6389 -3026.6389 -0.091478298 0.16762801 -0.4036008 -0.038462103 -3026.6389 0 1115200 -3026.6389 -3026.6389 -0.43298217 -0.86986583 0.165258 -0.5943387 -3026.6389 0 1115300 -3026.6389 -3026.6389 -0.0023573586 -0.0035766909 -0.0076089178 0.004113533 -3026.6389 0 1115400 -3026.6389 -3026.6389 -0.00028452693 -6.0613696e-06 -0.013182639 0.012335119 -3026.6389 0 1115500 -3026.6389 -3026.6389 -1.2860939e-05 -9.3447075e-06 -9.5774234e-06 -1.9660687e-05 -3026.6389 0 1115600 -3026.6389 -3026.6389 -6.3253957e-07 -3.2373069e-06 7.8299919e-07 5.5668906e-07 -3026.6389 0 1115677 -3026.6389 -3026.6389 -5.4684649e-08 -1.4845016e-08 4.2510537e-09 -1.5345998e-07 -3026.6389 0 Loop time of 4.54376 on 1 procs for 1301 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 = -3026.6121996 -3026.63886275 -3026.63886275 Force two-norm initial, final = 11.9674 1.8008e-10 Force max component initial, final = 10.4799 1.45551e-10 Final line search alpha, max atom move = 1 1.45551e-10 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4474 | 3.4474 | 3.4474 | 0.0 | 75.87 Neigh | 0.40048 | 0.40048 | 0.40048 | 0.0 | 8.81 Comm | 0.22153 | 0.22153 | 0.22153 | 0.0 | 4.88 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.03 Other | | 0.4725 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 248 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 : 1115677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115677 -3026.1358 -3026.1358 2838.9994 -1700.7534 2748.4986 7469.2529 -3026.1358 0 1115700 -3026.1467 -3026.1467 -339.88936 -53.130067 26.266011 -992.80403 -3026.1467 0 1115800 -3026.1479 -3026.1479 -113.42393 2.6929099 -408.14431 65.179612 -3026.1479 0 1115900 -3026.1479 -3026.1479 -22.504612 1.3353423 -43.457649 -25.39153 -3026.1479 0 1116000 -3026.1479 -3026.1479 0.44070776 2.4002277 -2.7352066 1.6571022 -3026.1479 0 1116100 -3026.1479 -3026.1479 -0.18156808 -0.21186494 -0.14415879 -0.18868051 -3026.1479 0 1116200 -3026.1479 -3026.1479 -0.24677846 -0.14017271 -0.31139498 -0.28876769 -3026.1479 0 1116300 -3026.1479 -3026.1479 -0.13502833 -0.2354408 -0.043872042 -0.12577216 -3026.1479 0 1116400 -3026.1479 -3026.1479 0.0044579903 -0.033892281 0.045903818 0.0013624342 -3026.1479 0 1116406 -3026.1479 -3026.1479 0.0037136038 0.013714154 0.020433816 -0.023007159 -3026.1479 0 Loop time of 2.76735 on 1 procs for 729 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 = -3026.1357632 -3026.14789801 -3026.14789801 Force two-norm initial, final = 8.03196 9.66919e-05 Force max component initial, final = 7.08572 2.18255e-05 Final line search alpha, max atom move = 1 2.18255e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9738 | 1.9738 | 1.9738 | 0.0 | 71.32 Neigh | 0.41976 | 0.41976 | 0.41976 | 0.0 | 15.17 Comm | 0.097619 | 0.097619 | 0.097619 | 0.0 | 3.53 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.017036 | 0.017036 | 0.017036 | 0.0 | 0.62 Other | | 0.2589 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 168 Dangerous builds = 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 : 1116406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116406 -3025.918 -3025.918 1296.1198 -895.56296 1275.2107 3508.7117 -3025.918 0 1116500 -3025.9206 -3025.9206 -106.96453 -274.6831 -2.1343219 -44.076164 -3025.9206 0 1116600 -3025.9207 -3025.9207 -5.4263852 -14.411045 6.9544389 -8.8225492 -3025.9207 0 1116700 -3025.9207 -3025.9207 0.95930766 -0.015291763 7.7075401 -4.8143254 -3025.9207 0 1116800 -3025.9207 -3025.9207 -0.057499603 -0.058731479 -0.059025202 -0.054742129 -3025.9207 0 1116849 -3025.9207 -3025.9207 0.039693546 0.039177068 0.047925065 0.031978505 -3025.9207 0 Loop time of 1.77261 on 1 procs for 443 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 = -3025.91800623 -3025.92068202 -3025.92068202 Force two-norm initial, final = 3.78535 9.10162e-05 Force max component initial, final = 3.32894 4.54717e-05 Final line search alpha, max atom move = 1 4.54717e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3708 | 1.3708 | 1.3708 | 0.0 | 77.33 Neigh | 0.23474 | 0.23474 | 0.23474 | 0.0 | 13.24 Comm | 0.07035 | 0.07035 | 0.07035 | 0.0 | 3.97 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Other | | 0.09608 | | | 5.42 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 120 Dangerous builds = 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 : 1116849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116849 -3025.9616 -3025.9616 -255.72053 35.111695 -213.91183 -588.36145 -3025.9616 0 1116900 -3025.9617 -3025.9617 18.376332 62.582037 5.8126769 -13.265719 -3025.9617 0 1117000 -3025.9617 -3025.9617 1.54663 2.026614 0.36365357 2.2496225 -3025.9617 0 1117100 -3025.9617 -3025.9617 0.31681508 0.60982582 -0.075962499 0.41658192 -3025.9617 0 1117200 -3025.9617 -3025.9617 0.068613112 0.055712292 0.11928578 0.030841265 -3025.9617 0 1117300 -3025.9617 -3025.9617 -0.027962391 -0.03708939 -0.025855201 -0.020942582 -3025.9617 0 1117400 -3025.9617 -3025.9617 -0.00031628114 0.00033447398 -0.00094495041 -0.00033836701 -3025.9617 0 1117500 -3025.9617 -3025.9617 -5.1143781e-06 3.7892489e-06 5.8914457e-06 -2.5023829e-05 -3025.9617 0 1117600 -3025.9617 -3025.9617 -3.6540209e-08 4.4055718e-07 -8.5441922e-07 3.0424141e-07 -3025.9617 0 1117639 -3025.9617 -3025.9617 -2.2242502e-07 -6.6087358e-07 -3.4795308e-07 3.4155162e-07 -3025.9617 0 Loop time of 2.10287 on 1 procs for 790 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 = -3025.96161379 -3025.96168352 -3025.96168352 Force two-norm initial, final = 0.616159 8.11227e-10 Force max component initial, final = 0.558248 6.27042e-10 Final line search alpha, max atom move = 1 6.27042e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6674 | 1.6674 | 1.6674 | 0.0 | 79.29 Neigh | 0.18817 | 0.18817 | 0.18817 | 0.0 | 8.95 Comm | 0.061256 | 0.061256 | 0.061256 | 0.0 | 2.91 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.1849 | | | 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: 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 = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117639 -3026.2663 -3026.2663 -1716.2675 964.2058 -1569.2702 -4543.7383 -3026.2663 0 1117700 -3026.2708 -3026.2708 74.049307 378.04844 -199.06012 43.159601 -3026.2708 0 1117800 -3026.2709 -3026.2709 10.714981 13.7529 16.868653 1.5233894 -3026.2709 0 1117900 -3026.2709 -3026.2709 -1.9285644 -2.0556416 -2.3065591 -1.4234924 -3026.2709 0 1118000 -3026.2709 -3026.2709 -0.004873084 0.029654739 0.0194775 -0.063751491 -3026.2709 0 1118058 -3026.2709 -3026.2709 -0.018604476 0.063934382 -0.02734966 -0.092398149 -3026.2709 0 Loop time of 1.66675 on 1 procs for 419 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 = -3026.26633178 -3026.27087738 -3026.27087738 Force two-norm initial, final = 4.83388 0.000110782 Force max component initial, final = 4.31113 8.76688e-05 Final line search alpha, max atom move = 1 8.76688e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 70.55 Neigh | 0.29224 | 0.29224 | 0.29224 | 0.0 | 17.53 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 6.53 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.03 Other | | 0.08904 | | | 5.34 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: 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 = 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 : 1118058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118058 -3026.8235 -3026.8235 -2874.9355 2237.4533 -2850.6528 -8011.6072 -3026.8235 0 1118100 -3026.8377 -3026.8377 43.552927 -105.55785 -18.070057 254.28669 -3026.8377 0 1118200 -3026.8384 -3026.8384 34.576245 14.382295 69.281195 20.065244 -3026.8384 0 1118300 -3026.8384 -3026.8384 -7.6830039 -24.486562 -9.5589235 10.996474 -3026.8384 0 1118400 -3026.8384 -3026.8384 -0.94815386 1.047862 -2.6230368 -1.2692868 -3026.8384 0 1118500 -3026.8384 -3026.8384 1.6272902 0.24259438 4.1016483 0.53762787 -3026.8384 0 1118600 -3026.8384 -3026.8384 0.025163652 -0.16725583 0.35895989 -0.1162131 -3026.8384 0 1118700 -3026.8384 -3026.8384 0.010040134 -0.010561824 0.024977555 0.015704673 -3026.8384 0 1118800 -3026.8384 -3026.8384 0.0011169997 0.0015487385 0.0028849899 -0.0010827293 -3026.8384 0 1118900 -3026.8384 -3026.8384 0.00084042896 -0.0010747626 0.00058967867 0.0030063708 -3026.8384 0 1118968 -3026.8384 -3026.8384 1.3509261e-06 1.5350179e-05 5.6774078e-06 -1.6974808e-05 -3026.8384 0 Loop time of 3.39333 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 = -3026.82346747 -3026.83843572 -3026.83843572 Force two-norm initial, final = 8.6764 6.16492e-08 Force max component initial, final = 7.6009 1.6105e-08 Final line search alpha, max atom move = 1 1.6105e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5851 | 2.5851 | 2.5851 | 0.0 | 76.18 Neigh | 0.32345 | 0.32345 | 0.32345 | 0.0 | 9.53 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 3.08 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.03 Other | | 0.3788 | | | 11.16 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: 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 = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118968 -3027.6111 -3027.6111 -4226.4701 2823.0514 -4192.9826 -11309.479 -3027.6111 0 1119000 -3027.639 -3027.639 -16.265658 287.38727 -91.871154 -244.31309 -3027.639 0 1119100 -3027.641 -3027.641 -23.788149 -36.506798 -10.263567 -24.594083 -3027.641 0 1119200 -3027.6411 -3027.6411 -5.6902823 4.3220932 -21.103208 -0.2897321 -3027.6411 0 1119300 -3027.6411 -3027.6411 6.5058174 10.032711 9.2674129 0.21732801 -3027.6411 0 1119400 -3027.6411 -3027.6411 1.3022255 0.65848118 6.2226015 -2.9744061 -3027.6411 0 1119500 -3027.6411 -3027.6411 -3.0029103 -5.8904053 -9.479523 6.3611974 -3027.6411 0 1119600 -3027.6411 -3027.6411 -0.20439075 -0.33129143 -0.22436192 -0.057518896 -3027.6411 0 1119700 -3027.6411 -3027.6411 -0.011309446 0.087224296 -0.078521607 -0.042631026 -3027.6411 0 1119800 -3027.6411 -3027.6411 -0.00056142844 -0.0026509736 0.0063815169 -0.0054148286 -3027.6411 0 1119900 -3027.6411 -3027.6411 -6.9159987e-07 3.4503168e-05 4.5607422e-06 -4.1138709e-05 -3027.6411 0 1120000 -3027.6411 -3027.6411 1.4383119e-05 7.483915e-06 -4.8392586e-08 3.5713836e-05 -3027.6411 0 1120077 -3027.6411 -3027.6411 1.9633004e-07 3.5583975e-07 1.4243372e-07 9.0716658e-08 -3027.6411 0 Loop time of 3.93956 on 1 procs for 1109 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 = -3027.61111945 -3027.64107251 -3027.64107251 Force two-norm initial, final = 12.2175 3.90089e-10 Force max component initial, final = 10.7283 3.3747e-10 Final line search alpha, max atom move = 1 3.3747e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0306 | 3.0306 | 3.0306 | 0.0 | 76.93 Neigh | 0.42376 | 0.42376 | 0.42376 | 0.0 | 10.76 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 3.02 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.03 Other | | 0.3644 | | | 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: 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 = 199 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120077 -3028.5839 -3028.5839 -5035.5754 3896.6644 -5415.0535 -13588.337 -3028.5839 0 1120100 -3028.6246 -3028.6246 -273.01614 -320.16737 -121.08941 -377.79164 -3028.6246 0 1120200 -3028.6285 -3028.6285 -78.692228 -16.297268 -61.272813 -158.5066 -3028.6285 0 1120300 -3028.6287 -3028.6287 -40.918741 -36.273377 -75.918119 -10.564728 -3028.6287 0 1120400 -3028.6287 -3028.6287 -0.46993389 -0.39854071 0.2513058 -1.2625668 -3028.6287 0 1120490 -3028.6287 -3028.6287 -0.068617256 0.051705318 -0.4102467 0.15268961 -3028.6287 0 Loop time of 1.74567 on 1 procs for 413 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 = -3028.5839342 -3028.62866624 -3028.62866624 Force two-norm initial, final = 14.9243 0.00042493 Force max component initial, final = 12.8877 0.000389032 Final line search alpha, max atom move = 1 0.000389032 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 63.65 Neigh | 0.45132 | 0.45132 | 0.45132 | 0.0 | 25.85 Comm | 0.07051 | 0.07051 | 0.07051 | 0.0 | 4.04 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.03 Other | | 0.1122 | | | 6.43 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: 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 = 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 : 1120490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120490 -3029.6595 -3029.6595 -5565.5484 4894.5081 -6602.6787 -14988.475 -3029.6595 0 1120500 -3029.6991 -3029.6991 -7563.3044 1240.8598 -12142.445 -11788.328 -3029.6991 0 1120600 -3029.7136 -3029.7136 6.6745054 135.81358 64.445914 -180.23598 -3029.7136 0 1120700 -3029.7137 -3029.7137 4.4741418 11.750213 -7.6928949 9.365107 -3029.7137 0 1120800 -3029.7137 -3029.7137 -2.874123 -3.0177428 -0.98398953 -4.6206367 -3029.7137 0 1120900 -3029.7137 -3029.7137 3.2525989 2.7016355 3.1899119 3.8662492 -3029.7137 0 1121000 -3029.7137 -3029.7137 0.32129656 0.4378301 0.65172735 -0.12566777 -3029.7137 0 1121100 -3029.7137 -3029.7137 -0.93023053 -1.0052225 -0.053173159 -1.7322959 -3029.7137 0 1121200 -3029.7137 -3029.7137 0.010419483 -0.0091647486 0.017613419 0.022809779 -3029.7137 0 1121300 -3029.7137 -3029.7137 5.3226421e-06 5.150058e-06 4.9136373e-06 5.9042309e-06 -3029.7137 0 1121314 -3029.7137 -3029.7137 5.2389266e-06 9.3129069e-06 1.8512758e-06 4.5525973e-06 -3029.7137 0 Loop time of 3.11473 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 = -3029.65949687 -3029.71373467 -3029.71373467 Force two-norm initial, final = 16.8102 1.00718e-08 Force max component initial, final = 14.2125 8.82731e-09 Final line search alpha, max atom move = 1 8.82731e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0226 | 2.0226 | 2.0226 | 0.0 | 64.94 Neigh | 0.62883 | 0.62883 | 0.62883 | 0.0 | 20.19 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 4.71 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.03 Other | | 0.3153 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 263 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121314 -3030.6999 -3030.6999 -5196.3967 6011.4184 -7624.3484 -13976.26 -3030.6999 0 1121400 -3030.7482 -3030.7482 -46.707017 608.05214 -104.41394 -643.75925 -3030.7482 0 1121500 -3030.7492 -3030.7492 1.7671162 12.848931 80.223798 -87.77138 -3030.7492 0 1121600 -3030.7492 -3030.7492 -9.410961 -30.268256 -10.282733 12.318107 -3030.7492 0 1121700 -3030.7492 -3030.7492 -0.32819425 -2.5561299 -1.7398222 3.3113693 -3030.7492 0 1121800 -3030.7492 -3030.7492 -0.42587793 -0.4384469 -0.63535877 -0.20382811 -3030.7492 0 1121900 -3030.7492 -3030.7492 0.34210248 1.1174967 0.075641101 -0.16683038 -3030.7492 0 1122000 -3030.7492 -3030.7492 0.039650019 -0.091690266 0.15005151 0.060588816 -3030.7492 0 1122100 -3030.7492 -3030.7492 -0.020325262 0.027694062 0.026067404 -0.11473725 -3030.7492 0 1122200 -3030.7492 -3030.7492 0.00058547253 -0.00025353596 -0.014416243 0.016426197 -3030.7492 0 1122300 -3030.7492 -3030.7492 0.0028999518 0.0060897424 0.0036317132 -0.0010216002 -3030.7492 0 1122400 -3030.7492 -3030.7492 -0.0015066288 -0.0012692946 -0.0019446837 -0.0013059081 -3030.7492 0 1122500 -3030.7492 -3030.7492 -2.5067708e-08 -5.0458479e-08 -5.1037421e-08 2.6292776e-08 -3030.7492 0 1122506 -3030.7492 -3030.7492 -6.447829e-08 5.4275444e-07 -4.6382983e-07 -2.7235947e-07 -3030.7492 0 Loop time of 4.13913 on 1 procs for 1192 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 = -3030.69991956 -3030.74920395 -3030.74920395 Force two-norm initial, final = 16.6832 7.32701e-10 Force max component initial, final = 13.2495 5.14314e-10 Final line search alpha, max atom move = 1 5.14314e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0311 | 3.0311 | 3.0311 | 0.0 | 73.23 Neigh | 0.52226 | 0.52226 | 0.52226 | 0.0 | 12.62 Comm | 0.18907 | 0.18907 | 0.18907 | 0.0 | 4.57 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.03 Other | | 0.3949 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1122506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122506 -3031.4831 -3031.4831 -3831.0332 7147.8086 -8291.6948 -10349.213 -3031.4831 0 1122600 -3031.5108 -3031.5108 160.96085 -553.84579 214.66619 822.06216 -3031.5108 0 1122700 -3031.5111 -3031.5111 -17.22038 -64.571507 15.249818 -2.3394523 -3031.5111 0 1122800 -3031.5111 -3031.5111 9.5898664 7.0531568 8.36219 13.354252 -3031.5111 0 1122900 -3031.5111 -3031.5111 -1.1661564 -1.5687199 -0.51820282 -1.4115464 -3031.5111 0 1123000 -3031.5111 -3031.5111 -0.33516901 0.067217256 -0.7871017 -0.28562259 -3031.5111 0 1123100 -3031.5111 -3031.5111 -0.082690291 -0.0065098922 0.27826498 -0.51982596 -3031.5111 0 1123200 -3031.5111 -3031.5111 0.15111459 -0.056648076 0.27627178 0.23372006 -3031.5111 0 1123300 -3031.5111 -3031.5111 -0.0010948104 -0.0064044524 -0.0061588112 0.0092788325 -3031.5111 0 1123400 -3031.5111 -3031.5111 -0.00041946676 -0.0015971456 0.0010198931 -0.00068114778 -3031.5111 0 1123500 -3031.5111 -3031.5111 -9.3653666e-06 -1.6456779e-05 1.0824358e-06 -1.2721757e-05 -3031.5111 0 1123576 -3031.5111 -3031.5111 -4.0760439e-07 -6.7750376e-07 -3.8959982e-07 -1.5570959e-07 -3031.5111 0 Loop time of 2.4076 on 1 procs for 1070 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 = -3031.48308413 -3031.51114653 -3031.51114653 Force two-norm initial, final = 14.626 7.64868e-10 Force max component initial, final = 9.8089 6.41871e-10 Final line search alpha, max atom move = 1 6.41871e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8585 | 1.8585 | 1.8585 | 0.0 | 77.19 Neigh | 0.22127 | 0.22127 | 0.22127 | 0.0 | 9.19 Comm | 0.093327 | 0.093327 | 0.093327 | 0.0 | 3.88 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0173 | 0.0173 | 0.0173 | 0.0 | 0.72 Other | | 0.2169 | | | 9.01 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: 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 = 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 : 1123576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123576 -3031.7251 -3031.7251 -1081.5049 8198.9538 -8376.4142 -3067.0543 -3031.7251 0 1123600 -3031.7291 -3031.7291 54.220308 108.93973 -58.468186 112.18938 -3031.7291 0 1123700 -3031.7294 -3031.7294 22.49425 25.161934 18.223282 24.097534 -3031.7294 0 1123800 -3031.7294 -3031.7294 5.6439129 17.591731 -5.180549 4.5205565 -3031.7294 0 1123900 -3031.7294 -3031.7294 -1.3021 -2.9348208 1.3815534 -2.3530325 -3031.7294 0 1124000 -3031.7294 -3031.7294 -0.90577544 -0.24430821 -2.1825824 -0.29043568 -3031.7294 0 1124100 -3031.7294 -3031.7294 0.14498968 0.24461447 0.043803194 0.14655138 -3031.7294 0 1124200 -3031.7294 -3031.7294 -0.010474168 -0.013940202 -0.026128844 0.0086465415 -3031.7294 0 1124300 -3031.7294 -3031.7294 -0.00024763252 -0.00040583111 -0.00018569343 -0.00015137303 -3031.7294 0 1124387 -3031.7294 -3031.7294 -8.4926857e-07 -2.2339942e-06 -3.6349873e-07 4.9687213e-08 -3031.7294 0 Loop time of 2.14355 on 1 procs for 811 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 = -3031.72511954 -3031.72941379 -3031.72941379 Force two-norm initial, final = 11.5203 2.15096e-09 Force max component initial, final = 7.93785 2.11638e-09 Final line search alpha, max atom move = 1 2.11638e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6353 | 1.6353 | 1.6353 | 0.0 | 76.29 Neigh | 0.28274 | 0.28274 | 0.28274 | 0.0 | 13.19 Comm | 0.066208 | 0.066208 | 0.066208 | 0.0 | 3.09 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.04 Other | | 0.1583 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 130 Dangerous builds = 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 : 1124387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124387 -3031.1619 -3031.1619 2976.2127 8780.1159 -7703.5453 7852.0675 -3031.1619 0 1124400 -3031.1751 -3031.1751 93.809072 764.02141 -45.227556 -437.36663 -3031.1751 0 1124500 -3031.1779 -3031.1779 -24.016887 63.116279 7.3938545 -142.56079 -3031.1779 0 1124600 -3031.1779 -3031.1779 -1.5244366 -4.5114201 -3.5806472 3.5187575 -3031.1779 0 1124700 -3031.1779 -3031.1779 -2.0849239 3.9211233 -3.4150893 -6.7608056 -3031.1779 0 1124800 -3031.1779 -3031.1779 -0.032927824 -0.041996152 -0.008130504 -0.048656816 -3031.1779 0 1124900 -3031.1779 -3031.1779 0.0044832959 0.0018517007 0.007071219 0.0045269679 -3031.1779 0 1125000 -3031.1779 -3031.1779 9.2846117e-05 -1.5349331e-05 0.00020621811 8.7669572e-05 -3031.1779 0 1125100 -3031.1779 -3031.1779 1.3613573e-05 2.2698216e-05 4.6774839e-06 1.3465019e-05 -3031.1779 0 1125200 -3031.1779 -3031.1779 -1.7131712e-07 -7.1815201e-08 -1.0599709e-07 -3.3613906e-07 -3031.1779 0 Loop time of 2.43624 on 1 procs for 813 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 = -3031.16192858 -3031.17788189 -3031.17788189 Force two-norm initial, final = 13.5549 3.77665e-10 Force max component initial, final = 8.32006 3.18515e-10 Final line search alpha, max atom move = 1 3.18515e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8971 | 1.8971 | 1.8971 | 0.0 | 77.87 Neigh | 0.21809 | 0.21809 | 0.21809 | 0.0 | 8.95 Comm | 0.068527 | 0.068527 | 0.068527 | 0.0 | 2.81 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.04 Other | | 0.2514 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1125200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125200 -3029.7072 -3029.7072 7590.497 8428.4862 -6377.9913 20720.996 -3029.7072 0 1125300 -3029.8004 -3029.8004 96.037217 31.25209 168.03281 88.826752 -3029.8004 0 1125400 -3029.8016 -3029.8016 -17.078058 -2.0471728 -43.913992 -5.2730084 -3029.8016 0 1125500 -3029.8016 -3029.8016 14.807312 27.012634 48.620923 -31.211622 -3029.8016 0 1125600 -3029.8016 -3029.8016 -0.90374363 -1.1296862 -3.1541066 1.5725619 -3029.8016 0 1125700 -3029.8016 -3029.8016 0.20743507 1.346497 1.2381898 -1.9623816 -3029.8016 0 1125800 -3029.8016 -3029.8016 0.12401284 -0.2095916 0.42982808 0.15180204 -3029.8016 0 1125900 -3029.8016 -3029.8016 0.012820011 0.089415365 0.16513445 -0.21608978 -3029.8016 0 1125996 -3029.8016 -3029.8016 0.030413283 0.096734073 0.025237753 -0.030731976 -3029.8016 0 Loop time of 2.37496 on 1 procs for 796 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 = -3029.70718613 -3029.8015661 -3029.8015661 Force two-norm initial, final = 22.9457 0.000100624 Force max component initial, final = 19.6375 9.16924e-05 Final line search alpha, max atom move = 1 9.16924e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6543 | 1.6543 | 1.6543 | 0.0 | 69.66 Neigh | 0.40684 | 0.40684 | 0.40684 | 0.0 | 17.13 Comm | 0.078578 | 0.078578 | 0.078578 | 0.0 | 3.31 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.234 | | | 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: 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 = 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 : 1125996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125996 -3027.5463 -3027.5463 11788.018 7248.6214 -4630.4165 32745.85 -3027.5463 0 1126000 -3027.6168 -3027.6168 -26831.076 -42162.702 -44421.191 6090.663 -3027.6168 0 1126100 -3027.7622 -3027.7622 -107.77722 -128.49639 -134.20644 -60.628839 -3027.7622 0 1126200 -3027.763 -3027.763 -1.0248139 -3.3032424 -5.9036531 6.1324538 -3027.763 0 1126300 -3027.763 -3027.763 5.1632119 9.765886 -3.8044671 9.5282168 -3027.763 0 1126400 -3027.763 -3027.763 0.57211802 0.5325663 0.4430054 0.74078236 -3027.763 0 1126500 -3027.763 -3027.763 0.032528228 -0.15941675 -0.46834173 0.72534317 -3027.763 0 1126600 -3027.763 -3027.763 0.035941283 0.11504238 0.042506337 -0.049724873 -3027.763 0 1126700 -3027.763 -3027.763 0.0019582868 0.017021898 0.0039026554 -0.015049693 -3027.763 0 1126800 -3027.763 -3027.763 0.007059999 0.0052635468 0.0089178046 0.0069986455 -3027.763 0 1126900 -3027.763 -3027.763 -1.2136959e-05 1.5060865e-05 -5.4538618e-05 3.0668755e-06 -3027.763 0 1126998 -3027.763 -3027.763 1.673336e-06 6.0273042e-06 -4.7159985e-06 3.7087024e-06 -3027.763 0 Loop time of 4.15496 on 1 procs for 1002 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 = -3027.54630507 -3027.76304698 -3027.76304698 Force two-norm initial, final = 33.5873 8.0988e-09 Force max component initial, final = 31.0425 5.71637e-09 Final line search alpha, max atom move = 1 5.71637e-09 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9773 | 2.9773 | 2.9773 | 0.0 | 71.66 Neigh | 0.55606 | 0.55606 | 0.55606 | 0.0 | 13.38 Comm | 0.19259 | 0.19259 | 0.19259 | 0.0 | 4.64 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.03 Other | | 0.4273 | | | 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: 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 = 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 : 1126998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126998 -3025.0272 -3025.0272 14388.716 5269.0916 -3020.2542 40917.31 -3025.0272 0 1127000 -3025.0501 -3025.0501 1300.1319 4719.6856 6955.7575 -7775.0473 -3025.0501 0 1127100 -3025.3441 -3025.3441 719.43948 556.64929 -280.99318 1882.6623 -3025.3441 0 1127200 -3025.346 -3025.346 78.014203 1.6314195 129.83941 102.57178 -3025.346 0 1127300 -3025.3463 -3025.3463 -25.480038 56.879598 -131.85508 -1.4646281 -3025.3463 0 1127400 -3025.3463 -3025.3463 -16.574311 -8.3593462 -26.112724 -15.250862 -3025.3463 0 1127500 -3025.3463 -3025.3463 1.5242178 0.57948858 2.4051145 1.5880502 -3025.3463 0 1127600 -3025.3463 -3025.3463 -0.42380283 -1.8651306 -0.60506047 1.1987826 -3025.3463 0 1127700 -3025.3463 -3025.3463 0.072258242 0.069208406 0.075105565 0.072460755 -3025.3463 0 1127800 -3025.3463 -3025.3463 -0.0052648305 -0.0013110586 -0.0069333741 -0.0075500588 -3025.3463 0 1127900 -3025.3463 -3025.3463 -3.8152242e-05 0.00030511272 -0.00016811943 -0.00025145002 -3025.3463 0 1128000 -3025.3463 -3025.3463 -1.9482886e-08 -3.3941161e-07 -2.7136325e-07 5.523262e-07 -3025.3463 0 1128100 -3025.3463 -3025.3463 7.6738919e-10 -2.248747e-07 7.9691335e-08 1.4748553e-07 -3025.3463 0 1128173 -3025.3463 -3025.3463 4.8126423e-09 3.5472691e-08 5.9105027e-09 -2.6945267e-08 -3025.3463 0 Loop time of 4.2221 on 1 procs for 1175 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 = -3025.02723182 -3025.34633678 -3025.34633678 Force two-norm initial, final = 41.0796 6.1594e-11 Force max component initial, final = 38.8063 3.36642e-11 Final line search alpha, max atom move = 1 3.36642e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9648 | 2.9648 | 2.9648 | 0.0 | 70.22 Neigh | 0.66049 | 0.66049 | 0.66049 | 0.0 | 15.64 Comm | 0.17404 | 0.17404 | 0.17404 | 0.0 | 4.12 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.03 Other | | 0.421 | | | 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: 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 = 335 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 : 1128173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128173 -3022.4613 -3022.4613 15237.207 3268.9674 -1801.3221 44243.976 -3022.4613 0 1128200 -3022.797 -3022.797 -1115.0772 -420.66665 -961.51542 -1963.0495 -3022.797 0 1128300 -3022.8234 -3022.8234 3.161617 -8.4662317 8.0363222 9.9147603 -3022.8234 0 1128400 -3022.8237 -3022.8237 -32.758345 43.383319 -76.395974 -65.262381 -3022.8237 0 1128500 -3022.8237 -3022.8237 3.6859812 0.83045059 4.5667063 5.6607869 -3022.8237 0 1128600 -3022.8237 -3022.8237 0.5194636 0.16925462 0.90880698 0.4803292 -3022.8237 0 1128700 -3022.8237 -3022.8237 -0.0016379732 -0.012443436 -0.004429888 0.011959405 -3022.8237 0 1128800 -3022.8237 -3022.8237 -0.00025679161 -0.00024425231 -0.00037363445 -0.00015248806 -3022.8237 0 1128900 -3022.8237 -3022.8237 -2.1451247e-07 2.3775921e-06 -2.9251489e-06 -9.5980583e-08 -3022.8237 0 1128901 -3022.8237 -3022.8237 4.9362186e-07 -2.7872228e-07 1.3057106e-06 4.5387728e-07 -3022.8237 0 Loop time of 2.84452 on 1 procs for 728 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 = -3022.4612944 -3022.82369184 -3022.82369184 Force two-norm initial, final = 44.1057 2.42521e-09 Force max component initial, final = 41.9847 1.23977e-09 Final line search alpha, max atom move = 1 1.23977e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0651 | 2.0651 | 2.0651 | 0.0 | 72.60 Neigh | 0.43876 | 0.43876 | 0.43876 | 0.0 | 15.42 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 3.58 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.03 Other | | 0.2378 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1128901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128901 -3020.0384 -3020.0384 14739.238 1129.7551 -947.08759 44035.047 -3020.0384 0 1129000 -3020.3856 -3020.3856 402.70341 1474.2076 526.2926 -792.39001 -3020.3856 0 1129100 -3020.39 -3020.39 8.2566882 4.8943139 -2.2879813 22.163732 -3020.39 0 1129200 -3020.39 -3020.39 23.220963 -3.9645815 1.3561821 72.271289 -3020.39 0 1129300 -3020.39 -3020.39 -14.011315 -11.156247 -10.089911 -20.787788 -3020.39 0 1129400 -3020.39 -3020.39 -2.3219463 -5.9777042 1.0144003 -2.002535 -3020.39 0 1129410 -3020.39 -3020.39 0.52522395 1.1116196 0.44802208 0.016030164 -3020.39 0 Loop time of 1.94814 on 1 procs for 509 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.03843045 -3020.39004908 -3020.39004908 Force two-norm initial, final = 43.7449 0.00131197 Force max component initial, final = 41.8123 0.0010563 Final line search alpha, max atom move = 1 0.0010563 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 54.85 Neigh | 0.65098 | 0.65098 | 0.65098 | 0.0 | 33.42 Comm | 0.11108 | 0.11108 | 0.11108 | 0.0 | 5.70 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.03 Other | | 0.1169 | | | 6.00 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 276 Dangerous builds = 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 : 1129410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129410 -3017.8493 -3017.8493 13675.28 3.9410751 -414.86473 41436.764 -3017.8493 0 1129500 -3018.1556 -3018.1556 -169.41473 -188.76173 -76.693148 -242.7893 -3018.1556 0 1129600 -3018.1571 -3018.1571 -141.70128 -159.24507 -179.92887 -85.929903 -3018.1571 0 1129700 -3018.1571 -3018.1571 -95.1821 -77.895192 -92.221433 -115.42967 -3018.1571 0 1129800 -3018.1572 -3018.1572 -13.206411 -0.45634913 -35.840984 -3.3219009 -3018.1572 0 1129900 -3018.1572 -3018.1572 -0.94341288 -0.67797983 -0.94065601 -1.2116028 -3018.1572 0 1130000 -3018.1572 -3018.1572 -0.48046279 -0.63845992 -0.70457191 -0.098356538 -3018.1572 0 1130100 -3018.1572 -3018.1572 -0.13525193 -0.038892817 -0.2697879 -0.09707508 -3018.1572 0 1130200 -3018.1572 -3018.1572 -0.0029208053 -0.022998109 -0.0081269087 0.022362602 -3018.1572 0 1130300 -3018.1572 -3018.1572 0.00039714389 0.0010613716 0.0018005299 -0.0016704699 -3018.1572 0 1130400 -3018.1572 -3018.1572 0.0001103218 -2.9894458e-05 -0.00032390417 0.00068476403 -3018.1572 0 1130444 -3018.1572 -3018.1572 -3.2760093e-05 2.3162028e-05 -3.5364242e-05 -8.6078065e-05 -3018.1572 0 Loop time of 3.91111 on 1 procs for 1034 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 = -3017.84930334 -3018.15715737 -3018.15715737 Force two-norm initial, final = 41.1167 1.11607e-07 Force max component initial, final = 39.3698 8.17811e-08 Final line search alpha, max atom move = 1 8.17811e-08 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7142 | 2.7142 | 2.7142 | 0.0 | 69.40 Neigh | 0.64544 | 0.64544 | 0.64544 | 0.0 | 16.50 Comm | 0.15117 | 0.15117 | 0.15117 | 0.0 | 3.87 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.03 Other | | 0.3988 | | | 10.20 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: 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 = 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 : 1130444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130444 -3015.9243 -3015.9243 12256.776 -756.34329 -112.25897 37638.931 -3015.9243 0 1130500 -3016.1685 -3016.1685 -2440.2792 -2915.2837 -1900.7679 -2504.7859 -3016.1685 0 1130600 -3016.1769 -3016.1769 -106.32611 667.83824 -759.42193 -227.39462 -3016.1769 0 1130700 -3016.1771 -3016.1771 -65.837416 -108.14008 -50.402364 -38.969807 -3016.1771 0 1130800 -3016.1771 -3016.1771 -16.714083 -27.251342 -5.5965098 -17.294396 -3016.1771 0 1130900 -3016.1771 -3016.1771 -3.5240281 -0.71652685 -4.3897215 -5.4658358 -3016.1771 0 1131000 -3016.1771 -3016.1771 0.19246443 1.0589441 0.095486991 -0.57703782 -3016.1771 0 1131063 -3016.1771 -3016.1771 -0.81489875 -0.87616835 -0.72204805 -0.84647984 -3016.1771 0 Loop time of 2.3043 on 1 procs for 619 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 = -3015.92433488 -3016.17709077 -3016.17709077 Force two-norm initial, final = 37.3192 0.00184905 Force max component initial, final = 35.783 0.00083351 Final line search alpha, max atom move = 1 0.00083351 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 57.91 Neigh | 0.71026 | 0.71026 | 0.71026 | 0.0 | 30.82 Comm | 0.093147 | 0.093147 | 0.093147 | 0.0 | 4.04 Output | 0.015856 | 0.015856 | 0.015856 | 0.0 | 0.69 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.03 Other | | 0.1499 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 308 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 : 1131063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131063 -3016.4013 -3016.4013 -1246.9532 -292.27528 448.24594 -3896.8302 -3016.4013 0 1131100 -3016.4043 -3016.4043 -157.30251 -478.25419 159.63638 -153.2897 -3016.4043 0 1131200 -3016.4045 -3016.4045 -7.5362028 5.8336304 3.2392752 -31.681514 -3016.4045 0 1131300 -3016.4045 -3016.4045 3.3647656 4.9120794 -1.9770088 7.1592261 -3016.4045 0 1131400 -3016.4045 -3016.4045 0.69505029 0.16573025 0.16296353 1.7564571 -3016.4045 0 1131500 -3016.4045 -3016.4045 0.11068482 0.28782675 -0.010114541 0.05434225 -3016.4045 0 1131600 -3016.4045 -3016.4045 0.004454024 -0.001781786 0.007330773 0.0078130849 -3016.4045 0 1131700 -3016.4045 -3016.4045 0.0024327568 -0.0031843902 -0.00052321734 0.011005878 -3016.4045 0 1131749 -3016.4045 -3016.4045 -0.0018029859 0.00031849806 -0.0043414632 -0.0013859925 -3016.4045 0 Loop time of 2.61969 on 1 procs for 686 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 = -3016.40134009 -3016.4045036 -3016.4045036 Force two-norm initial, final = 3.89464 4.39695e-06 Force max component initial, final = 3.7068 4.12945e-06 Final line search alpha, max atom move = 1 4.12945e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8974 | 1.8974 | 1.8974 | 0.0 | 72.43 Neigh | 0.36307 | 0.36307 | 0.36307 | 0.0 | 13.86 Comm | 0.12284 | 0.12284 | 0.12284 | 0.0 | 4.69 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.03 Other | | 0.2354 | | | 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131749 -3014.5006 -3014.5006 10587.287 -1298.679 65.854069 32994.686 -3014.5006 0 1131800 -3014.6858 -3014.6858 -2933.2483 -7410.3754 3477.8591 -4867.2287 -3014.6858 0 1131900 -3014.6948 -3014.6948 -19.690863 -40.938029 -4.5774195 -13.557141 -3014.6948 0 1132000 -3014.6949 -3014.6949 -6.7553805 -25.058656 44.854748 -40.062233 -3014.6949 0 1132100 -3014.6949 -3014.6949 -5.7555842 -7.862669 -3.5858162 -5.8182673 -3014.6949 0 1132200 -3014.6949 -3014.6949 -7.4547085 -11.530543 -8.4928102 -2.3407727 -3014.6949 0 1132300 -3014.6949 -3014.6949 -2.8140383 -2.62439 -5.0795014 -0.73822356 -3014.6949 0 1132400 -3014.6949 -3014.6949 0.13566263 0.11789195 -0.010216676 0.29931263 -3014.6949 0 1132500 -3014.6949 -3014.6949 -4.9187106e-05 0.0018133931 -0.0025601127 0.00059915824 -3014.6949 0 1132600 -3014.6949 -3014.6949 2.791348e-06 6.9437108e-06 -2.7698922e-05 2.9129256e-05 -3014.6949 0 1132690 -3014.6949 -3014.6949 -1.4532744e-07 7.8593935e-07 -4.7585903e-07 -7.4606264e-07 -3014.6949 0 Loop time of 3.24238 on 1 procs for 941 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 = -3014.50056888 -3014.69487371 -3014.69487371 Force two-norm initial, final = 32.7092 1.24481e-09 Force max component initial, final = 31.3836 7.47991e-10 Final line search alpha, max atom move = 1 7.47991e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2664 | 2.2664 | 2.2664 | 0.0 | 69.90 Neigh | 0.59608 | 0.59608 | 0.59608 | 0.0 | 18.38 Comm | 0.10362 | 0.10362 | 0.10362 | 0.0 | 3.20 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.04 Other | | 0.2749 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 258 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132690 -3013.1066 -3013.1066 8901.5654 -1594.528 180.52383 28118.7 -3013.1066 0 1132700 -3013.221 -3013.221 2138.036 5350.8125 -3185.3088 4248.6043 -3013.221 0 1132800 -3013.2491 -3013.2491 -10.575891 -319.31816 440.22081 -152.63033 -3013.2491 0 1132900 -3013.2494 -3013.2494 -16.83971 -22.359084 -18.72342 -9.436627 -3013.2494 0 1133000 -3013.2494 -3013.2494 3.7840647 10.572085 -23.546454 24.326564 -3013.2494 0 1133100 -3013.2494 -3013.2494 -0.62366238 3.5275558 -0.80022424 -4.5983187 -3013.2494 0 1133200 -3013.2494 -3013.2494 -6.4229791 -4.5891841 -11.45369 -3.2260633 -3013.2494 0 1133300 -3013.2494 -3013.2494 0.049125658 0.25448353 -0.40168885 0.29458229 -3013.2494 0 1133400 -3013.2494 -3013.2494 1.4949388 1.3772223 1.5022709 1.6053231 -3013.2494 0 1133500 -3013.2494 -3013.2494 -0.029548934 -0.10268058 -0.044446913 0.058480686 -3013.2494 0 1133600 -3013.2494 -3013.2494 -0.0026998316 -0.0097577226 -0.011430455 0.013088683 -3013.2494 0 1133700 -3013.2494 -3013.2494 0.00019977957 -0.00084347235 -0.0056498959 0.007092707 -3013.2494 0 1133800 -3013.2494 -3013.2494 2.7525842e-07 -3.1640239e-05 -9.7214947e-08 3.256323e-05 -3013.2494 0 1133843 -3013.2494 -3013.2494 5.0588891e-07 1.2387355e-06 -7.938094e-07 1.0727407e-06 -3013.2494 0 Loop time of 3.53092 on 1 procs for 1153 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 = -3013.10664833 -3013.24942896 -3013.24942896 Force two-norm initial, final = 27.8904 1.89855e-09 Force max component initial, final = 26.7593 1.17943e-09 Final line search alpha, max atom move = 1 1.17943e-09 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5345 | 2.5345 | 2.5345 | 0.0 | 71.78 Neigh | 0.56109 | 0.56109 | 0.56109 | 0.0 | 15.89 Comm | 0.087114 | 0.087114 | 0.087114 | 0.0 | 2.47 Output | 0.016904 | 0.016904 | 0.016904 | 0.0 | 0.48 Modify | 0.020896 | 0.020896 | 0.020896 | 0.0 | 0.59 Other | | 0.3105 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 269 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133843 -3011.9598 -3011.9598 7209.3785 -1712.5554 86.454625 23254.236 -3011.9598 0 1133900 -3012.0552 -3012.0552 -568.95862 803.74644 -1638.7304 -871.89194 -3012.0552 0 1134000 -3012.0587 -3012.0587 14.515149 15.289958 11.13272 17.12277 -3012.0587 0 1134100 -3012.0588 -3012.0588 -13.278672 -19.484875 -17.280522 -3.0706197 -3012.0588 0 1134200 -3012.0588 -3012.0588 -1.0131907 -3.6658769 -3.8682011 4.4945061 -3012.0588 0 1134300 -3012.0588 -3012.0588 4.7347824 8.1559275 16.25725 -10.20883 -3012.0588 0 1134400 -3012.0588 -3012.0588 1.1385743 0.95666627 0.30935336 2.1497032 -3012.0588 0 1134463 -3012.0588 -3012.0588 -0.57875402 0.18725977 -1.1031822 -0.82033959 -3012.0588 0 Loop time of 1.58708 on 1 procs for 620 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 = -3011.95977912 -3012.05880688 -3012.05880688 Force two-norm initial, final = 23.0834 0.00144458 Force max component initial, final = 22.1398 0.00105066 Final line search alpha, max atom move = 1 0.00105066 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1593 | 1.1593 | 1.1593 | 0.0 | 73.05 Neigh | 0.25597 | 0.25597 | 0.25597 | 0.0 | 16.13 Comm | 0.048076 | 0.048076 | 0.048076 | 0.0 | 3.03 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.04 Other | | 0.1229 | | | 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: 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 = 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 : 1134463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134463 -3011.0472 -3011.0472 5717.8264 -1514.6692 103.22321 18564.925 -3011.0472 0 1134500 -3011.1079 -3011.1079 329.42902 -952.10408 -391.54561 2331.9367 -3011.1079 0 1134600 -3011.1111 -3011.1111 -27.260685 12.34402 -66.883598 -27.242477 -3011.1111 0 1134700 -3011.1111 -3011.1111 -8.6475605 -12.563406 -5.0839753 -8.2953006 -3011.1111 0 1134800 -3011.1111 -3011.1111 -5.9350871 -1.7938602 -8.118187 -7.8932143 -3011.1111 0 1134900 -3011.1111 -3011.1111 0.1857268 -2.0625604 0.85307953 1.7666613 -3011.1111 0 1135000 -3011.1111 -3011.1111 -0.25515636 -0.098360322 -0.58694421 -0.080164563 -3011.1111 0 1135100 -3011.1111 -3011.1111 0.031207109 -0.001666623 0.016491377 0.078796572 -3011.1111 0 1135200 -3011.1111 -3011.1111 -0.002222467 1.4315128e-05 -0.0038171201 -0.0028645959 -3011.1111 0 1135300 -3011.1111 -3011.1111 -3.2040188e-05 -2.413719e-05 0.00010914328 -0.00018112666 -3011.1111 0 1135400 -3011.1111 -3011.1111 -1.1068219e-06 -1.7390832e-07 -2.5860066e-06 -5.6055082e-07 -3011.1111 0 1135457 -3011.1111 -3011.1111 1.0105233e-07 1.1307813e-07 4.8226739e-07 -2.9218854e-07 -3011.1111 0 Loop time of 2.15985 on 1 procs for 994 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 = -3011.04723796 -3011.11113912 -3011.11113912 Force two-norm initial, final = 18.4343 5.52866e-10 Force max component initial, final = 17.6819 4.59453e-10 Final line search alpha, max atom move = 1 4.59453e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6438 | 1.6438 | 1.6438 | 0.0 | 76.11 Neigh | 0.22537 | 0.22537 | 0.22537 | 0.0 | 10.43 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 4.96 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.05 Other | | 0.1824 | | | 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: 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 = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135457 -3010.3572 -3010.3572 4281.0602 -1267.6503 132.72856 13978.102 -3010.3572 0 1135500 -3010.3918 -3010.3918 -894.63598 -897.4878 -1977.501 191.08082 -3010.3918 0 1135600 -3010.3941 -3010.3941 -135.88713 81.182889 -394.459 -94.385266 -3010.3941 0 1135700 -3010.3942 -3010.3942 29.905917 51.883062 45.362828 -7.5281379 -3010.3942 0 1135800 -3010.3942 -3010.3942 0.83017627 -0.071848903 -3.7723248 6.3347025 -3010.3942 0 1135900 -3010.3942 -3010.3942 -0.40008998 -1.2348675 -0.38729698 0.4218946 -3010.3942 0 1136000 -3010.3942 -3010.3942 0.016542616 0.064925448 -0.34038399 0.32508639 -3010.3942 0 1136092 -3010.3942 -3010.3942 -0.13543154 -0.16395015 -0.099267271 -0.1430772 -3010.3942 0 Loop time of 2.30024 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 = -3010.3571735 -3010.39416303 -3010.39416303 Force two-norm initial, final = 13.8913 0.000236892 Force max component initial, final = 13.3173 0.000156239 Final line search alpha, max atom move = 1 0.000156239 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6091 | 1.6091 | 1.6091 | 0.0 | 69.96 Neigh | 0.40021 | 0.40021 | 0.40021 | 0.0 | 17.40 Comm | 0.091471 | 0.091471 | 0.091471 | 0.0 | 3.98 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.03 Other | | 0.1986 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1136092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136092 -3009.8797 -3009.8797 2943.4529 -905.13065 48.423991 9687.0654 -3009.8797 0 1136100 -3009.8914 -3009.8914 -2298.138 -2553.4859 -4461.6017 120.67371 -3009.8914 0 1136200 -3009.8974 -3009.8974 -10.26297 54.743448 3.6511913 -89.183549 -3009.8974 0 1136300 -3009.8976 -3009.8976 -0.38889654 -3.4717033 3.274843 -0.96982928 -3009.8976 0 1136400 -3009.8976 -3009.8976 -3.7960409 -1.3732108 -7.6085629 -2.4063488 -3009.8976 0 1136500 -3009.8976 -3009.8976 0.44378064 0.58433087 0.10374963 0.64326144 -3009.8976 0 1136600 -3009.8976 -3009.8976 0.62355598 -1.5096182 3.1781388 0.2021473 -3009.8976 0 1136700 -3009.8976 -3009.8976 -0.27575148 -0.64849003 -0.24839597 0.069631577 -3009.8976 0 1136800 -3009.8976 -3009.8976 -0.17640129 0.28078314 0.017666951 -0.82765397 -3009.8976 0 1136900 -3009.8976 -3009.8976 -0.010164809 -0.011210833 -0.012635259 -0.0066483343 -3009.8976 0 1137000 -3009.8976 -3009.8976 0.00031045591 0.00037741947 0.0002280762 0.00032587207 -3009.8976 0 1137100 -3009.8976 -3009.8976 -5.4472618e-08 -1.4831198e-06 4.2436657e-07 8.9533538e-07 -3009.8976 0 1137200 -3009.8976 -3009.8976 7.9821651e-08 1.7446667e-07 -2.8319647e-08 9.3317932e-08 -3009.8976 0 1137216 -3009.8976 -3009.8976 2.4662522e-07 6.1092977e-07 9.8271011e-09 1.191188e-07 -3009.8976 0 Loop time of 3.15176 on 1 procs for 1124 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 = -3009.87965138 -3009.89756901 -3009.89756901 Force two-norm initial, final = 9.62407 6.07802e-10 Force max component initial, final = 9.23126 5.82287e-10 Final line search alpha, max atom move = 1 5.82287e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2696 | 2.2696 | 2.2696 | 0.0 | 72.01 Neigh | 0.42388 | 0.42388 | 0.42388 | 0.0 | 13.45 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 3.60 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0014279 | 0.0014279 | 0.0014279 | 0.0 | 0.05 Other | | 0.3432 | | | 10.89 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: 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 = 183 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137216 -3009.6082 -3009.6082 1719.5458 -524.71777 165.26265 5518.0927 -3009.6082 0 1137300 -3009.614 -3009.614 50.153931 116.24923 -28.589105 62.801666 -3009.614 0 1137400 -3009.6141 -3009.6141 2.7139212 1.2514807 4.6739411 2.2163417 -3009.6141 0 1137500 -3009.6141 -3009.6141 0.016980638 -1.4574714 2.4033836 -0.89497033 -3009.6141 0 1137600 -3009.6141 -3009.6141 -0.032826581 -0.29309 -0.32673603 0.52134629 -3009.6141 0 1137700 -3009.6141 -3009.6141 -0.0026187119 -0.063487063 -0.010383102 0.06601403 -3009.6141 0 1137800 -3009.6141 -3009.6141 -0.00054248819 -0.00076177997 -0.0005847265 -0.00028095809 -3009.6141 0 1137900 -3009.6141 -3009.6141 -5.3120708e-07 -3.2319762e-06 -1.5091117e-06 3.1474667e-06 -3009.6141 0 1138000 -3009.6141 -3009.6141 -4.9317916e-07 -5.4899489e-07 -6.6174478e-07 -2.6879781e-07 -3009.6141 0 1138015 -3009.6141 -3009.6141 -1.009607e-07 -1.4890632e-07 -6.4236973e-09 -1.4755208e-07 -3009.6141 0 Loop time of 1.87849 on 1 procs for 799 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 = -3009.60818796 -3009.61407913 -3009.61407913 Force two-norm initial, final = 5.48346 2.18266e-10 Force max component initial, final = 5.25931 1.41938e-10 Final line search alpha, max atom move = 1 1.41938e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 70.30 Neigh | 0.35431 | 0.35431 | 0.35431 | 0.0 | 18.86 Comm | 0.054405 | 0.054405 | 0.054405 | 0.0 | 2.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.05 Other | | 0.1481 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1138015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138015 -3009.5397 -3009.5397 543.61328 113.20743 5.3138334 1512.3186 -3009.5397 0 1138100 -3009.5401 -3009.5401 -16.560558 -15.923975 -47.937531 14.179831 -3009.5401 0 1138200 -3009.5401 -3009.5401 0.11981413 0.36780674 -0.17478956 0.16642521 -3009.5401 0 1138300 -3009.5401 -3009.5401 -0.19985939 -0.063954652 -0.21726929 -0.31835424 -3009.5401 0 1138400 -3009.5401 -3009.5401 -0.0041097059 0.041111028 0.12728051 -0.18072065 -3009.5401 0 1138470 -3009.5401 -3009.5401 -0.010084222 -0.016938131 0.00063555693 -0.013950091 -3009.5401 0 Loop time of 1.65422 on 1 procs for 455 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 = -3009.53968503 -3009.54011713 -3009.54011713 Force two-norm initial, final = 1.49622 2.22124e-05 Force max component initial, final = 1.44154 1.61458e-05 Final line search alpha, max atom move = 1 1.61458e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 75.42 Neigh | 0.25411 | 0.25411 | 0.25411 | 0.0 | 15.36 Comm | 0.07498 | 0.07498 | 0.07498 | 0.0 | 4.53 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.03 Other | | 0.07685 | | | 4.65 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: 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 = 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 : 1138470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138470 -3009.6721 -3009.6721 -695.89632 272.49052 35.938574 -2396.118 -3009.6721 0 1138500 -3009.6732 -3009.6732 208.15766 180.55152 218.81506 225.10639 -3009.6732 0 1138600 -3009.6733 -3009.6733 6.0146992 4.8744304 8.0218348 5.1478322 -3009.6733 0 1138700 -3009.6733 -3009.6733 -1.9484443 -1.330411 -2.0801771 -2.4347448 -3009.6733 0 1138800 -3009.6733 -3009.6733 0.13330062 0.31323183 -0.20722248 0.2938925 -3009.6733 0 1138900 -3009.6733 -3009.6733 -0.44211281 -0.55547416 -0.44605665 -0.32480762 -3009.6733 0 1139000 -3009.6733 -3009.6733 -0.016123063 0.14404132 -0.10475343 -0.087657086 -3009.6733 0 1139100 -3009.6733 -3009.6733 0.0028961018 0.063713311 0.19590229 -0.25092729 -3009.6733 0 1139200 -3009.6733 -3009.6733 0.0097022235 0.067567545 -0.083085149 0.044624274 -3009.6733 0 1139202 -3009.6733 -3009.6733 0.0096706956 0.042819608 0.023331692 -0.037139214 -3009.6733 0 Loop time of 2.74277 on 1 procs for 732 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 = -3009.67209844 -3009.67331927 -3009.67331927 Force two-norm initial, final = 2.39156 7.02438e-05 Force max component initial, final = 2.28404 4.08149e-05 Final line search alpha, max atom move = 1 4.08149e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9581 | 1.9581 | 1.9581 | 0.0 | 71.39 Neigh | 0.39786 | 0.39786 | 0.39786 | 0.0 | 14.51 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 5.56 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.03 Other | | 0.2333 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 154 Dangerous builds = 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 : 1139202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139202 -3010.0068 -3010.0068 -1960.9385 560.45964 -74.860492 -6368.4145 -3010.0068 0 1139300 -3010.015 -3010.015 35.130761 -14.55684 149.54598 -29.596852 -3010.015 0 1139400 -3010.0151 -3010.0151 -5.8822952 4.845861 -1.294039 -21.198708 -3010.0151 0 1139500 -3010.0151 -3010.0151 4.3465032 -3.178689 1.0461629 15.172036 -3010.0151 0 1139600 -3010.0151 -3010.0151 0.8153224 3.3369794 -3.9388596 3.0478475 -3010.0151 0 1139700 -3010.0151 -3010.0151 -0.14408071 0.057024849 -0.37198357 -0.11728341 -3010.0151 0 1139733 -3010.0151 -3010.0151 0.095807224 0.16242635 0.017093624 0.1079017 -3010.0151 0 Loop time of 1.78467 on 1 procs for 531 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 = -3010.006804 -3010.01509132 -3010.01509132 Force two-norm initial, final = 6.32209 0.000433542 Force max component initial, final = 6.07028 0.000154803 Final line search alpha, max atom move = 1 0.000154803 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 62.93 Neigh | 0.45833 | 0.45833 | 0.45833 | 0.0 | 25.68 Comm | 0.05406 | 0.05406 | 0.05406 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.1484 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 198 Dangerous builds = 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 : 1139733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139733 -3010.549 -3010.549 -3213.7309 741.20351 -189.68344 -10192.713 -3010.549 0 1139800 -3010.5701 -3010.5701 188.95294 118.89815 231.16841 216.79226 -3010.5701 0 1139900 -3010.5706 -3010.5706 -24.440792 -45.184721 -66.903522 38.765868 -3010.5706 0 1140000 -3010.5706 -3010.5706 -0.7179617 -1.2206444 1.6167238 -2.5499645 -3010.5706 0 1140100 -3010.5706 -3010.5706 1.7705277 0.15628569 1.7271568 3.4281405 -3010.5706 0 1140200 -3010.5706 -3010.5706 -0.011833587 0.023513848 -0.064989849 0.0059752411 -3010.5706 0 1140300 -3010.5706 -3010.5706 -0.011504919 -0.008397512 -0.0079146725 -0.018202573 -3010.5706 0 1140400 -3010.5706 -3010.5706 0.00030120702 0.00048352053 0.0001599913 0.00026010923 -3010.5706 0 1140411 -3010.5706 -3010.5706 5.6124487e-06 -6.2250763e-05 -8.8034607e-05 0.00016712272 -3010.5706 0 Loop time of 2.52538 on 1 procs for 678 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 = -3010.54899702 -3010.57058608 -3010.57058608 Force two-norm initial, final = 10.1073 1.95254e-07 Force max component initial, final = 9.71441 1.59279e-07 Final line search alpha, max atom move = 1 1.59279e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8455 | 1.8455 | 1.8455 | 0.0 | 73.08 Neigh | 0.28855 | 0.28855 | 0.28855 | 0.0 | 11.43 Comm | 0.078245 | 0.078245 | 0.078245 | 0.0 | 3.10 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.03 Other | | 0.3121 | | | 12.36 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 158 Dangerous builds = 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 : 1140411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140411 -3011.3079 -3011.3079 -4184.2078 1237.0239 -58.536156 -13731.111 -3011.3079 0 1140500 -3011.3479 -3011.3479 -79.280401 -122.29668 -88.125511 -27.419015 -3011.3479 0 1140600 -3011.3485 -3011.3485 11.185747 23.268592 -2.2491599 12.537809 -3011.3485 0 1140700 -3011.3485 -3011.3485 3.3465127 -1.1723724 14.254291 -3.0423807 -3011.3485 0 1140800 -3011.3485 -3011.3485 -3.2630691 3.2090783 5.3889927 -18.387278 -3011.3485 0 1140900 -3011.3485 -3011.3485 -0.51801852 -0.96164207 -0.40648007 -0.18593342 -3011.3485 0 1141000 -3011.3485 -3011.3485 -0.067519052 -0.044854253 -0.14538772 -0.012315188 -3011.3485 0 1141100 -3011.3485 -3011.3485 0.012705118 0.0067295519 0.018425547 0.012960256 -3011.3485 0 1141200 -3011.3485 -3011.3485 -1.5298625e-07 6.2141188e-07 -1.2363905e-06 1.5601984e-07 -3011.3485 0 1141300 -3011.3485 -3011.3485 -3.2238012e-08 -4.3775221e-08 -1.3220973e-08 -3.9717843e-08 -3011.3485 0 1141356 -3011.3485 -3011.3485 -1.0065789e-08 1.8482054e-08 -1.2252407e-08 -3.6427015e-08 -3011.3485 0 Loop time of 3.58862 on 1 procs for 945 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 = -3011.30789412 -3011.34853969 -3011.34853969 Force two-norm initial, final = 13.6453 5.55699e-11 Force max component initial, final = 13.0843 3.4711e-11 Final line search alpha, max atom move = 1 3.4711e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6775 | 2.6775 | 2.6775 | 0.0 | 74.61 Neigh | 0.48897 | 0.48897 | 0.48897 | 0.0 | 13.63 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 4.14 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.03 Other | | 0.2721 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141356 -3012.2938 -3012.2938 -5518.3917 1215.331 -207.31906 -17563.187 -3012.2938 0 1141400 -3012.3563 -3012.3563 -840.65644 -20.435161 -1786.8023 -714.73183 -3012.3563 0 1141500 -3012.3607 -3012.3607 -79.178288 -213.8284 -94.349136 70.642673 -3012.3607 0 1141600 -3012.3608 -3012.3608 3.1662878 4.8640518 5.0824554 -0.44764384 -3012.3608 0 1141700 -3012.3608 -3012.3608 2.2453519 -3.6524668 2.3745329 8.0139897 -3012.3608 0 1141800 -3012.3608 -3012.3608 0.15346509 0.014454889 0.49155876 -0.045618366 -3012.3608 0 1141900 -3012.3608 -3012.3608 0.04506113 0.20413695 0.059082876 -0.12803644 -3012.3608 0 1142000 -3012.3608 -3012.3608 -0.026371178 -0.1129857 0.051538871 -0.017666706 -3012.3608 0 1142031 -3012.3608 -3012.3608 0.21979345 0.23957392 0.21050777 0.20929866 -3012.3608 0 Loop time of 1.92612 on 1 procs for 675 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 = -3012.29378281 -3012.36083944 -3012.36083944 Force two-norm initial, final = 17.419 0.000388061 Force max component initial, final = 16.7316 0.00022815 Final line search alpha, max atom move = 1 0.00022815 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 63.66 Neigh | 0.42476 | 0.42476 | 0.42476 | 0.0 | 22.05 Comm | 0.074356 | 0.074356 | 0.074356 | 0.0 | 3.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.04 Other | | 0.2 | | | 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: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 228 Dangerous builds = 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 : 1142031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142031 -3013.5191 -3013.5191 -6729.6132 1301.2448 -285.36333 -21204.721 -3013.5191 0 1142100 -3013.6169 -3013.6169 -79.608068 -12.239912 -128.88186 -97.702432 -3013.6169 0 1142200 -3013.6188 -3013.6188 112.45082 29.018836 126.94425 181.38937 -3013.6188 0 1142300 -3013.6188 -3013.6188 14.070086 83.711819 2.4268488 -43.928411 -3013.6188 0 1142400 -3013.6188 -3013.6188 -16.308843 -16.446474 -37.74645 5.2663953 -3013.6188 0 1142500 -3013.6188 -3013.6188 -0.74611267 -0.26310453 0.85375876 -2.8289922 -3013.6188 0 1142600 -3013.6188 -3013.6188 -1.062202 -1.2405949 -1.2067767 -0.73923454 -3013.6188 0 1142700 -3013.6188 -3013.6188 1.3284914 1.1236359 1.5485286 1.3133097 -3013.6188 0 1142800 -3013.6188 -3013.6188 -0.14872529 -0.40823955 0.65467079 -0.6926071 -3013.6188 0 1142900 -3013.6188 -3013.6188 -0.0030203921 -0.015230391 0.015355441 -0.0091862261 -3013.6188 0 1143000 -3013.6188 -3013.6188 -0.00034588865 0.0013891873 -0.001374426 -0.0010524272 -3013.6188 0 1143100 -3013.6188 -3013.6188 1.1327454e-05 2.9412289e-05 -1.3672771e-05 1.8242844e-05 -3013.6188 0 1143109 -3013.6188 -3013.6188 -1.0722606e-06 -5.8131203e-07 -9.3208042e-07 -1.7033894e-06 -3013.6188 0 Loop time of 2.87218 on 1 procs for 1078 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 = -3013.51905197 -3013.61883851 -3013.61883851 Force two-norm initial, final = 21.0248 4.79152e-09 Force max component initial, final = 20.1941 1.6222e-09 Final line search alpha, max atom move = 1 1.6222e-09 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9333 | 1.9333 | 1.9333 | 0.0 | 67.31 Neigh | 0.52955 | 0.52955 | 0.52955 | 0.0 | 18.44 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 4.04 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.04 Other | | 0.2918 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1143109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143109 -3014.9959 -3014.9959 -7863.3665 1240.4628 -157.74292 -24672.819 -3014.9959 0 1143200 -3015.1329 -3015.1329 674.96913 578.25947 436.60792 1010.04 -3015.1329 0 1143300 -3015.1343 -3015.1343 152.67488 230.30794 98.277678 129.43902 -3015.1343 0 1143400 -3015.1343 -3015.1343 -51.874172 -39.73497 -10.317318 -105.57023 -3015.1343 0 1143500 -3015.1343 -3015.1343 3.4206898 11.077663 10.822492 -11.638085 -3015.1343 0 1143600 -3015.1343 -3015.1343 -1.0667242 7.3861079 -2.0760913 -8.510189 -3015.1343 0 1143700 -3015.1343 -3015.1343 -1.3063629 -2.5271812 1.4377765 -2.8296839 -3015.1343 0 1143800 -3015.1343 -3015.1343 -0.99809815 -1.5612712 -1.6016399 0.16861672 -3015.1343 0 1143900 -3015.1343 -3015.1343 0.00011520557 0.00091714991 0.00012694582 -0.00069847903 -3015.1343 0 1144000 -3015.1343 -3015.1343 5.6445434e-08 -1.7259167e-05 1.9453546e-05 -2.0250431e-06 -3015.1343 0 1144053 -3015.1343 -3015.1343 1.7640889e-06 3.2518348e-06 1.8381312e-06 2.0230074e-07 -3015.1343 0 Loop time of 3.27712 on 1 procs for 944 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 = -3014.99589527 -3015.13433406 -3015.13433406 Force two-norm initial, final = 24.4583 3.6157e-09 Force max component initial, final = 23.4876 3.09403e-09 Final line search alpha, max atom move = 1 3.09403e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3186 | 2.3186 | 2.3186 | 0.0 | 70.75 Neigh | 0.50129 | 0.50129 | 0.50129 | 0.0 | 15.30 Comm | 0.11058 | 0.11058 | 0.11058 | 0.0 | 3.37 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.03 Other | | 0.3453 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1144053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144053 -3016.7324 -3016.7324 -8944.1252 1094.7338 -0.074754867 -27927.035 -3016.7324 0 1144100 -3016.9063 -3016.9063 -266.96094 -381.49245 -278.30068 -141.08969 -3016.9063 0 1144200 -3016.9139 -3016.9139 365.34658 317.373 209.15366 569.51306 -3016.9139 0 1144300 -3016.9144 -3016.9144 -23.475824 -55.798754 -43.115198 28.486481 -3016.9144 0 1144400 -3016.9144 -3016.9144 5.7818086 -11.27097 10.940049 17.676346 -3016.9144 0 1144500 -3016.9144 -3016.9144 -2.5723522 -3.8346006 -3.7341719 -0.148284 -3016.9144 0 1144600 -3016.9144 -3016.9144 0.029676851 0.058119154 0.053369995 -0.022458596 -3016.9144 0 1144700 -3016.9144 -3016.9144 0.080077625 -0.079973931 0.1732635 0.14694331 -3016.9144 0 1144800 -3016.9144 -3016.9144 0.0084246109 0.011283352 0.0078161103 0.0061743706 -3016.9144 0 1144900 -3016.9144 -3016.9144 -0.00058774013 -0.00032128111 -0.0074855003 0.0060435611 -3016.9144 0 1145000 -3016.9144 -3016.9144 0.00096749731 0.0003943886 0.0001255601 0.0023825432 -3016.9144 0 1145100 -3016.9144 -3016.9144 0.0013001582 0.0010726492 0.0017823296 0.0010454958 -3016.9144 0 1145178 -3016.9144 -3016.9144 -5.9024793e-07 -1.448569e-06 -1.9229492e-07 -1.2987985e-07 -3016.9144 0 Loop time of 3.41633 on 1 procs for 1125 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 = -3016.73239484 -3016.91438762 -3016.91438762 Force two-norm initial, final = 27.6847 1.75615e-08 Force max component initial, final = 26.5733 3.67512e-09 Final line search alpha, max atom move = 1 3.67512e-09 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.586 | 2.586 | 2.586 | 0.0 | 75.69 Neigh | 0.424 | 0.424 | 0.424 | 0.0 | 12.41 Comm | 0.098095 | 0.098095 | 0.098095 | 0.0 | 2.87 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.04 Other | | 0.3067 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 249 Dangerous builds = 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 : 1145178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145178 -3018.7289 -3018.7289 -10158.344 449.13407 5.0656639 -30929.233 -3018.7289 0 1145200 -3018.9279 -3018.9279 -240.87124 6069.3931 3296.3851 -10088.392 -3018.9279 0 1145300 -3018.9563 -3018.9563 -624.83257 -141.81667 -778.76775 -953.91328 -3018.9563 0 1145400 -3018.957 -3018.957 -40.039907 -25.217449 -26.091839 -68.810434 -3018.957 0 1145500 -3018.9571 -3018.9571 10.239643 14.284868 5.3652223 11.068838 -3018.9571 0 1145600 -3018.9571 -3018.9571 -4.7636623 -10.578123 2.0467838 -5.7596475 -3018.9571 0 1145700 -3018.9571 -3018.9571 1.8871029 -9.6526685 7.619908 7.6940692 -3018.9571 0 1145724 -3018.9571 -3018.9571 -0.4766593 -2.1511817 0.35805488 0.3631489 -3018.9571 0 Loop time of 2.45833 on 1 procs for 546 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 = -3018.72894368 -3018.95706226 -3018.95706226 Force two-norm initial, final = 30.6533 0.00230027 Force max component initial, final = 29.4146 0.00204447 Final line search alpha, max atom move = 1 0.00204447 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5165 | 1.5165 | 1.5165 | 0.0 | 61.69 Neigh | 0.66682 | 0.66682 | 0.66682 | 0.0 | 27.13 Comm | 0.12822 | 0.12822 | 0.12822 | 0.0 | 5.22 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.03 Other | | 0.146 | | | 5.94 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: 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 = 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 : 1145724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145724 -3020.9595 -3020.9595 -10930.118 -211.16551 431.74118 -33010.931 -3020.9595 0 1145800 -3021.2213 -3021.2213 -227.95532 -373.63314 1642.6711 -1952.9039 -3021.2213 0 1145900 -3021.2275 -3021.2275 35.563921 265.29227 -144.26698 -14.333527 -3021.2275 0 1146000 -3021.2276 -3021.2276 -58.953363 -6.2662191 -94.862951 -75.73092 -3021.2276 0 1146100 -3021.2276 -3021.2276 0.73415926 5.0186229 -4.1036002 1.2874551 -3021.2276 0 1146200 -3021.2276 -3021.2276 2.9012453 4.6667644 7.7825561 -3.7455845 -3021.2276 0 1146300 -3021.2276 -3021.2276 -0.96486699 -0.036712952 0.36814117 -3.2260292 -3021.2276 0 1146400 -3021.2276 -3021.2276 1.2049043 0.06007312 1.4723549 2.0822849 -3021.2276 0 1146500 -3021.2276 -3021.2276 -0.31702151 -0.29743589 -0.33947479 -0.31415386 -3021.2276 0 1146600 -3021.2276 -3021.2276 -0.05453747 -0.041876141 -0.091036845 -0.030699423 -3021.2276 0 1146700 -3021.2276 -3021.2276 -0.010379985 -0.058224132 0.056675757 -0.029591581 -3021.2276 0 1146800 -3021.2276 -3021.2276 -0.011895729 -0.028179049 -0.0095900701 0.0020819313 -3021.2276 0 1146900 -3021.2276 -3021.2276 -8.700473e-07 -5.3758203e-05 -4.660137e-05 9.7749431e-05 -3021.2276 0 1146995 -3021.2276 -3021.2276 -7.8871878e-09 3.3492815e-08 4.9495749e-08 -1.0665013e-07 -3021.2276 0 Loop time of 4.54729 on 1 procs for 1271 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 = -3020.95952228 -3021.22757318 -3021.22757318 Force two-norm initial, final = 32.7474 2.04443e-10 Force max component initial, final = 31.3762 1.01374e-10 Final line search alpha, max atom move = 1 1.01374e-10 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4782 | 3.4782 | 3.4782 | 0.0 | 76.49 Neigh | 0.47722 | 0.47722 | 0.47722 | 0.0 | 10.49 Comm | 0.16555 | 0.16555 | 0.16555 | 0.0 | 3.64 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.04 Other | | 0.4244 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 276 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 : 1146995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146995 -3023.3592 -3023.3592 -11661.408 -1353.7853 705.80278 -34336.241 -3023.3592 0 1147000 -3023.5495 -3023.5495 -13405.278 -9813.4686 -8925.0226 -21477.343 -3023.5495 0 1147100 -3023.65 -3023.65 226.53827 58.213812 388.62225 232.77874 -3023.65 0 1147200 -3023.6518 -3023.6518 -14.415035 -61.907728 -2.9956504 21.658273 -3023.6518 0 1147300 -3023.6518 -3023.6518 -2.2869818 -11.044843 -1.3147171 5.4986149 -3023.6518 0 1147400 -3023.6518 -3023.6518 0.11748504 0.15917859 0.18584351 0.0074330038 -3023.6518 0 1147500 -3023.6518 -3023.6518 0.66255347 0.42975291 0.70223198 0.85567551 -3023.6518 0 1147600 -3023.6518 -3023.6518 -0.17078461 -0.12831476 -0.14721061 -0.23682846 -3023.6518 0 1147700 -3023.6518 -3023.6518 -0.020567392 -0.018144276 -0.022211805 -0.021346095 -3023.6518 0 1147800 -3023.6518 -3023.6518 -2.7451855e-05 -0.00010020481 -0.00014421526 0.00016206451 -3023.6518 0 1147843 -3023.6518 -3023.6518 -2.317672e-06 1.9105538e-06 -3.2601169e-05 2.3737599e-05 -3023.6518 0 Loop time of 2.87599 on 1 procs for 848 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 = -3023.35924672 -3023.6518474 -3023.6518474 Force two-norm initial, final = 34.0944 3.84699e-08 Force max component initial, final = 32.616 3.09503e-08 Final line search alpha, max atom move = 1 3.09503e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0028 | 2.0028 | 2.0028 | 0.0 | 69.64 Neigh | 0.50363 | 0.50363 | 0.50363 | 0.0 | 17.51 Comm | 0.082078 | 0.082078 | 0.082078 | 0.0 | 2.85 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.03 Other | | 0.2863 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 220 Dangerous builds = 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 : 1147843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147843 -3025.7985 -3025.7985 -11489.706 -2674.833 1527.952 -33322.238 -3025.7985 0 1147900 -3026.072 -3026.072 112.40697 11.531923 424.81419 -99.125212 -3026.072 0 1148000 -3026.0802 -3026.0802 -84.800756 -0.47380586 -291.79778 37.869315 -3026.0802 0 1148100 -3026.0808 -3026.0808 -0.33534861 -78.222525 25.106623 52.109856 -3026.0808 0 1148200 -3026.0808 -3026.0808 -2.3233921 2.0313511 -10.488592 1.4870645 -3026.0808 0 1148300 -3026.0808 -3026.0808 0.33690334 1.784366 -9.6981822 8.9245262 -3026.0808 0 1148400 -3026.0808 -3026.0808 -0.026479234 -0.84496006 0.32985464 0.43566772 -3026.0808 0 1148437 -3026.0808 -3026.0808 -0.63330178 -1.9047981 -0.52043057 0.52532336 -3026.0808 0 Loop time of 2.43111 on 1 procs for 594 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 = -3025.79845372 -3026.08080017 -3026.08080017 Force two-norm initial, final = 33.2279 0.00208721 Force max component initial, final = 31.6333 0.00180702 Final line search alpha, max atom move = 1 0.00180702 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 60.86 Neigh | 0.64935 | 0.64935 | 0.64935 | 0.0 | 26.71 Comm | 0.076215 | 0.076215 | 0.076215 | 0.0 | 3.13 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.03 Other | | 0.2251 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 276 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148437 -3028.0567 -3028.0567 -10639.77 -4415.46 2569.0949 -30072.946 -3028.0567 0 1148500 -3028.2784 -3028.2784 -118.72042 460.84603 29.046723 -846.05401 -3028.2784 0 1148600 -3028.2846 -3028.2846 -269.92146 -358.41988 -81.161968 -370.18254 -3028.2846 0 1148700 -3028.2847 -3028.2847 115.53704 190.64926 -37.154414 193.11628 -3028.2847 0 1148800 -3028.2847 -3028.2847 -2.3812861 0.97852824 -7.0821319 -1.0402546 -3028.2847 0 1148900 -3028.2848 -3028.2848 -1.536995 -1.60296 -2.7182785 -0.28974641 -3028.2848 0 1149000 -3028.2848 -3028.2848 -0.16764297 0.08008568 0.013111382 -0.59612598 -3028.2848 0 1149100 -3028.2848 -3028.2848 0.53207954 2.2337457 -0.54627506 -0.091232036 -3028.2848 0 1149200 -3028.2848 -3028.2848 0.24721158 0.20098325 0.33697248 0.203679 -3028.2848 0 1149300 -3028.2848 -3028.2848 0.084629213 0.15537396 -0.0015337305 0.1000474 -3028.2848 0 1149400 -3028.2848 -3028.2848 -0.054675589 0.017719144 -0.014801508 -0.1669444 -3028.2848 0 1149500 -3028.2848 -3028.2848 0.021026157 0.017705569 0.023966784 0.021406118 -3028.2848 0 1149600 -3028.2848 -3028.2848 -0.0012305939 0.0032981669 -0.00034275476 -0.0066471939 -3028.2848 0 1149700 -3028.2848 -3028.2848 -8.316649e-06 -5.5986838e-05 -5.227682e-05 8.3313711e-05 -3028.2848 0 1149754 -3028.2848 -3028.2848 -2.5387596e-06 4.0833024e-07 8.5848772e-07 -8.8830967e-06 -3028.2848 0 Loop time of 4.11449 on 1 procs for 1317 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 = -3028.05672489 -3028.28475084 -3028.28475084 Force two-norm initial, final = 30.2612 1.91347e-08 Force max component initial, final = 28.5322 8.42892e-09 Final line search alpha, max atom move = 1 8.42892e-09 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9532 | 2.9532 | 2.9532 | 0.0 | 71.77 Neigh | 0.6443 | 0.6443 | 0.6443 | 0.0 | 15.66 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 3.73 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0014467 | 0.0014467 | 0.0014467 | 0.0 | 0.04 Other | | 0.3619 | | | 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: 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 = 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 : 1149754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149754 -3029.8419 -3029.8419 -8179.278 -5970.1169 4174.2872 -22742.004 -3029.8419 0 1149800 -3029.9692 -3029.9692 -4108.19 -4713.0247 -5511.7469 -2099.7983 -3029.9692 0 1149900 -3029.9746 -3029.9746 59.916932 43.571374 123.22909 12.950329 -3029.9746 0 1150000 -3029.9747 -3029.9747 -2.0998271 -2.7847491 -7.5831961 4.068464 -3029.9747 0 1150100 -3029.9748 -3029.9748 0.6935281 2.9895924 -6.7879159 5.8789079 -3029.9748 0 1150200 -3029.9748 -3029.9748 4.6832829 7.0963678 -6.7379971 13.691478 -3029.9748 0 1150300 -3029.9748 -3029.9748 -0.029525151 -0.076070791 0.071957177 -0.084461839 -3029.9748 0 1150363 -3029.9748 -3029.9748 -0.007253048 -0.011421147 0.0019534063 -0.012291403 -3029.9748 0 Loop time of 2.55841 on 1 procs for 609 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 = -3029.84194173 -3029.97475243 -3029.97475243 Force two-norm initial, final = 23.663 2.7421e-05 Force max component initial, final = 21.566 1.1657e-05 Final line search alpha, max atom move = 1 1.1657e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 57.25 Neigh | 0.74141 | 0.74141 | 0.74141 | 0.0 | 28.98 Comm | 0.15866 | 0.15866 | 0.15866 | 0.0 | 6.20 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.03 Other | | 0.1929 | | | 7.54 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: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 306 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150363 -3030.871 -3030.871 -4931.4997 -7649.9126 5880.8832 -13025.47 -3030.871 0 1150400 -3030.9097 -3030.9097 708.0107 1215.1727 1183.6496 -274.79021 -3030.9097 0 1150500 -3030.9129 -3030.9129 -62.523108 -149.34221 68.790229 -107.01735 -3030.9129 0 1150600 -3030.9129 -3030.9129 -15.229335 -7.4813776 -27.610085 -10.596542 -3030.9129 0 1150700 -3030.9129 -3030.9129 -15.236877 -24.411735 2.8485526 -24.147448 -3030.9129 0 1150800 -3030.9129 -3030.9129 0.15601827 2.0966263 2.6045995 -4.2331709 -3030.9129 0 1150900 -3030.9129 -3030.9129 0.033371272 0.090580228 0.11540968 -0.10587609 -3030.9129 0 1151000 -3030.9129 -3030.9129 -0.01148342 -0.010218674 -0.010225665 -0.014005923 -3030.9129 0 1151100 -3030.9129 -3030.9129 -0.00027409239 -0.0001725196 -0.0002507988 -0.00039895877 -3030.9129 0 1151200 -3030.9129 -3030.9129 1.1075604e-07 1.055677e-07 1.494593e-07 7.7241108e-08 -3030.9129 0 1151260 -3030.9129 -3030.9129 1.2215747e-07 4.4808606e-08 4.8441354e-08 2.7322244e-07 -3030.9129 0 Loop time of 3.03624 on 1 procs for 897 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 = -3030.87097007 -3030.9129047 -3030.9129047 Force two-norm initial, final = 15.8524 2.77725e-10 Force max component initial, final = 12.3473 2.59011e-10 Final line search alpha, max atom move = 1 2.59011e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1503 | 2.1503 | 2.1503 | 0.0 | 70.82 Neigh | 0.53765 | 0.53765 | 0.53765 | 0.0 | 17.71 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 3.35 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.04 Other | | 0.2453 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 241 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151260 -3031.0311 -3031.0311 -789.02002 -7964.1156 7312.6287 -1715.5731 -3031.0311 0 1151300 -3031.0333 -3031.0333 -15.139071 -1.5061441 -36.099696 -7.8113734 -3031.0333 0 1151400 -3031.0333 -3031.0333 -24.143947 -61.965019 -9.9061613 -0.56066206 -3031.0333 0 1151500 -3031.0333 -3031.0333 -6.5531493 -3.2193115 -10.62455 -5.8155866 -3031.0333 0 1151600 -3031.0333 -3031.0333 0.29679228 0.99643212 0.026009515 -0.13206478 -3031.0333 0 1151700 -3031.0333 -3031.0333 -0.11671555 -0.13618415 -0.13130685 -0.082655663 -3031.0333 0 1151800 -3031.0333 -3031.0333 -0.11171721 -0.10469011 -0.12345663 -0.10700488 -3031.0333 0 1151900 -3031.0333 -3031.0333 -0.088806365 -0.05869721 -0.08834231 -0.11937957 -3031.0333 0 1152000 -3031.0333 -3031.0333 0.0012656456 0.0017252087 0.00066691725 0.001404811 -3031.0333 0 1152071 -3031.0333 -3031.0333 -0.00050481995 -0.00047422929 -0.00027139259 -0.00076883798 -3031.0333 0 Loop time of 1.75202 on 1 procs for 811 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 = -3031.03106795 -3031.0333391 -3031.0333391 Force two-norm initial, final = 10.3863 9.04421e-07 Force max component initial, final = 7.54791 7.28659e-07 Final line search alpha, max atom move = 1 7.28659e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 71.93 Neigh | 0.18217 | 0.18217 | 0.18217 | 0.0 | 10.40 Comm | 0.051289 | 0.051289 | 0.051289 | 0.0 | 2.93 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.2572 | | | 14.68 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: 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 = 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 : 1152071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152071 -3030.4656 -3030.4656 3107.6979 -7560.034 8513.687 8369.4406 -3030.4656 0 1152100 -3030.4816 -3030.4816 -985.5045 -708.46232 -3071.2265 823.17528 -3030.4816 0 1152200 -3030.4828 -3030.4828 -24.804978 -16.604511 -21.54161 -36.268815 -3030.4828 0 1152300 -3030.4828 -3030.4828 6.108288 19.651339 -11.063466 9.7369918 -3030.4828 0 1152400 -3030.4828 -3030.4828 0.26148952 -0.37459731 0.45351922 0.70554664 -3030.4828 0 1152500 -3030.4828 -3030.4828 -0.18078898 -0.2163452 -0.019083531 -0.3069382 -3030.4828 0 1152600 -3030.4828 -3030.4828 0.076921999 0.069341475 0.11326743 0.048157097 -3030.4828 0 1152700 -3030.4828 -3030.4828 0.1585024 0.18836592 0.2139049 0.073236373 -3030.4828 0 1152800 -3030.4828 -3030.4828 0.015907417 0.0066910881 0.023637281 0.017393881 -3030.4828 0 1152900 -3030.4828 -3030.4828 1.2167609e-05 -0.00036914434 -0.0002861487 0.00069179586 -3030.4828 0 1152952 -3030.4828 -3030.4828 -4.3853338e-11 -9.8469341e-07 -1.5688223e-06 2.5533841e-06 -3030.4828 0 Loop time of 2.7781 on 1 procs for 881 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 = -3030.46562163 -3030.48280628 -3030.48280628 Force two-norm initial, final = 13.6249 4.50958e-09 Force max component initial, final = 8.06851 2.41978e-09 Final line search alpha, max atom move = 1 2.41978e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0996 | 2.0996 | 2.0996 | 0.0 | 75.58 Neigh | 0.32976 | 0.32976 | 0.32976 | 0.0 | 11.87 Comm | 0.089687 | 0.089687 | 0.089687 | 0.0 | 3.23 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.04 Other | | 0.2578 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152952 -3029.4758 -3029.4758 5322.8666 -6742.2697 8245.6258 14465.244 -3029.4758 0 1153000 -3029.5208 -3029.5208 969.31589 2306.9344 1348.7274 -747.71418 -3029.5208 0 1153100 -3029.5228 -3029.5228 -469.01484 -223.39566 -602.05577 -581.59309 -3029.5228 0 1153200 -3029.5229 -3029.5229 1.349328 -5.6648844 -5.004591 14.717459 -3029.5229 0 1153300 -3029.5229 -3029.5229 -17.91992 -22.241716 -10.750313 -20.767731 -3029.5229 0 1153400 -3029.5229 -3029.5229 -3.9493393 -0.41470503 -3.7369334 -7.6963796 -3029.5229 0 1153500 -3029.5229 -3029.5229 2.2088662 4.2205442 -1.1316141 3.5376685 -3029.5229 0 1153600 -3029.5229 -3029.5229 -0.16881651 0.05969783 -0.44933225 -0.1168151 -3029.5229 0 1153700 -3029.5229 -3029.5229 -0.014199595 0.029291333 -0.015701565 -0.056188553 -3029.5229 0 1153800 -3029.5229 -3029.5229 6.6772835e-05 -0.00047045422 -0.00047699795 0.0011477707 -3029.5229 0 1153900 -3029.5229 -3029.5229 0.00043083485 0.0010227965 0.00013594032 0.00013376771 -3029.5229 0 1154000 -3029.5229 -3029.5229 -0.00014155885 -0.00024869427 -0.00014450708 -3.1475206e-05 -3029.5229 0 1154098 -3029.5229 -3029.5229 5.8333311e-07 7.0937859e-07 1.4056398e-06 -3.6501906e-07 -3029.5229 0 Loop time of 2.75952 on 1 procs for 1146 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 = -3029.47581527 -3029.52289636 -3029.52289636 Force two-norm initial, final = 17.5861 1.53716e-09 Force max component initial, final = 13.7105 1.33236e-09 Final line search alpha, max atom move = 1 1.33236e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9812 | 1.9812 | 1.9812 | 0.0 | 71.79 Neigh | 0.35232 | 0.35232 | 0.35232 | 0.0 | 12.77 Comm | 0.15035 | 0.15035 | 0.15035 | 0.0 | 5.45 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.05 Other | | 0.274 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154098 -3028.3435 -3028.3435 6387.1876 -5660.4357 7541.8492 17280.149 -3028.3435 0 1154100 -3028.3487 -3028.3487 243.80656 3052.3332 705.97703 -3026.8905 -3028.3487 0 1154200 -3028.4064 -3028.4064 -118.14479 -201.44485 -138.68905 -14.300463 -3028.4064 0 1154300 -3028.407 -3028.407 -73.914694 -158.70163 -3.1295552 -59.912897 -3028.407 0 1154400 -3028.407 -3028.407 -5.5229966 -1.0845374 14.493388 -29.97784 -3028.407 0 1154500 -3028.407 -3028.407 0.0071313792 -0.056994588 0.185559 -0.10717028 -3028.407 0 1154600 -3028.407 -3028.407 0.0014186698 0.0054080344 0.049525408 -0.050677433 -3028.407 0 1154700 -3028.407 -3028.407 -0.0049891022 0.019332781 -0.030878086 -0.0034220016 -3028.407 0 1154800 -3028.407 -3028.407 -0.050008583 -0.078161816 -0.061866904 -0.0099970282 -3028.407 0 1154900 -3028.407 -3028.407 0.00050250554 0.00078115044 0.00063837038 8.799581e-05 -3028.407 0 1155000 -3028.407 -3028.407 1.8952628e-06 1.5735466e-06 2.950208e-06 1.1620337e-06 -3028.407 0 1155092 -3028.407 -3028.407 4.2710273e-08 9.6447172e-08 1.6966774e-07 -1.379841e-07 -3028.407 0 Loop time of 3.22103 on 1 procs for 994 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 = -3028.34354992 -3028.40702238 -3028.40702238 Force two-norm initial, final = 19.3627 2.61096e-10 Force max component initial, final = 16.3819 1.60871e-10 Final line search alpha, max atom move = 1 1.60871e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4189 | 2.4189 | 2.4189 | 0.0 | 75.10 Neigh | 0.39824 | 0.39824 | 0.39824 | 0.0 | 12.36 Comm | 0.08612 | 0.08612 | 0.08612 | 0.0 | 2.67 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.04 Other | | 0.3163 | | | 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: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 204 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155092 -3027.2604 -3027.2604 6176.7693 -4735.5454 6396.5993 16869.254 -3027.2604 0 1155100 -3027.3021 -3027.3021 804.62931 6377.5325 -391.12729 -3572.5173 -3027.3021 0 1155200 -3027.3202 -3027.3202 58.725409 108.33452 11.353622 56.48808 -3027.3202 0 1155300 -3027.3204 -3027.3204 0.64005166 3.9692924 1.9922916 -4.041429 -3027.3204 0 1155400 -3027.3204 -3027.3204 -4.427753 -4.3019345 -6.5742579 -2.4070665 -3027.3204 0 1155500 -3027.3204 -3027.3204 10.128274 4.0942987 -3.3316205 29.622143 -3027.3204 0 1155600 -3027.3204 -3027.3204 -1.1829652 -1.592854 -0.87535114 -1.0806906 -3027.3204 0 1155700 -3027.3204 -3027.3204 -0.61850363 -0.22461545 -1.1889046 -0.44199084 -3027.3204 0 1155800 -3027.3204 -3027.3204 -0.82904136 -0.76650894 -0.48921642 -1.2313987 -3027.3204 0 1155822 -3027.3204 -3027.3204 -0.38054019 -0.67913372 -0.13744545 -0.32504139 -3027.3204 0 Loop time of 2.83823 on 1 procs for 730 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 = -3027.26041204 -3027.3204042 -3027.3204042 Force two-norm initial, final = 18.3881 0.000831136 Force max component initial, final = 15.9964 0.000644233 Final line search alpha, max atom move = 1 0.000644233 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0137 | 2.0137 | 2.0137 | 0.0 | 70.95 Neigh | 0.41436 | 0.41436 | 0.41436 | 0.0 | 14.60 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 4.83 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.03 Other | | 0.272 | | | 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: 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 = 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 : 1155822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155822 -3026.3329 -3026.3329 5409.4741 -3582.0834 5211.8778 14598.628 -3026.3329 0 1155900 -3026.3767 -3026.3767 36.265392 -276.59388 204.00778 181.38228 -3026.3767 0 1156000 -3026.378 -3026.378 4.0818313 -32.035609 11.71517 32.565932 -3026.378 0 1156100 -3026.3781 -3026.3781 1.7935315 -2.494324 -9.3501136 17.225032 -3026.3781 0 1156200 -3026.3781 -3026.3781 -0.65044338 -0.78688628 -0.79626914 -0.36817474 -3026.3781 0 1156300 -3026.3781 -3026.3781 0.036466088 -0.097604098 0.18346228 0.023540086 -3026.3781 0 1156400 -3026.3781 -3026.3781 0.0039600387 0.035445192 -0.017214195 -0.0063508806 -3026.3781 0 1156500 -3026.3781 -3026.3781 -0.00051829966 0.00086420439 -0.00025078535 -0.002168318 -3026.3781 0 1156600 -3026.3781 -3026.3781 -7.3880726e-08 -1.1098256e-06 9.3275384e-07 -4.457038e-08 -3026.3781 0 1156678 -3026.3781 -3026.3781 1.5995851e-07 1.3765254e-07 6.7602572e-08 2.7462042e-07 -3026.3781 0 Loop time of 2.85308 on 1 procs for 856 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 = -3026.33292474 -3026.37810534 -3026.37810534 Force two-norm initial, final = 15.7036 3.41265e-10 Force max component initial, final = 13.8467 2.60467e-10 Final line search alpha, max atom move = 1 2.60467e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0516 | 2.0516 | 2.0516 | 0.0 | 71.91 Neigh | 0.42135 | 0.42135 | 0.42135 | 0.0 | 14.77 Comm | 0.080424 | 0.080424 | 0.080424 | 0.0 | 2.82 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.04 Other | | 0.2984 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 196 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156678 -3025.6192 -3025.6192 4146.6463 -2549.2065 3729.7158 11259.43 -3025.6192 0 1156700 -3025.643 -3025.643 -1786.2179 -525.86538 -3786.1694 -1046.619 -3025.643 0 1156800 -3025.6463 -3025.6463 44.393277 64.468059 9.6311304 59.080642 -3025.6463 0 1156900 -3025.6463 -3025.6463 -1.8019854 4.5964298 3.3581141 -13.3605 -3025.6463 0 1157000 -3025.6463 -3025.6463 2.3469812 9.9380696 -4.867636 1.9705101 -3025.6463 0 1157100 -3025.6463 -3025.6463 0.15098795 -0.19445105 0.56538263 0.08203226 -3025.6463 0 1157121 -3025.6463 -3025.6463 0.28335678 0.0043692497 0.65250766 0.19319343 -3025.6463 0 Loop time of 1.80774 on 1 procs for 443 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 = -3025.61915143 -3025.64634926 -3025.64634926 Force two-norm initial, final = 11.988 0.000728726 Force max component initial, final = 10.6819 0.000619128 Final line search alpha, max atom move = 1 0.000619128 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 64.18 Neigh | 0.40104 | 0.40104 | 0.40104 | 0.0 | 22.18 Comm | 0.10376 | 0.10376 | 0.10376 | 0.0 | 5.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.03 Other | | 0.1421 | | | 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: 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 = 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 : 1157121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157121 -3025.1476 -3025.1476 2661.7555 -1827.0997 2374.1825 7438.1836 -3025.1476 0 1157200 -3025.1595 -3025.1595 -30.652237 131.77533 -229.95023 6.2181856 -3025.1595 0 1157300 -3025.1597 -3025.1597 -32.803251 -37.526813 -1.5624699 -59.320471 -3025.1597 0 1157400 -3025.1597 -3025.1597 -11.718422 -18.024544 -14.699955 -2.4307655 -3025.1597 0 1157500 -3025.1597 -3025.1597 -12.866176 -21.419307 7.7240365 -24.903257 -3025.1597 0 1157600 -3025.1597 -3025.1597 -0.083909112 -0.16744338 0.17838732 -0.26267127 -3025.1597 0 1157700 -3025.1597 -3025.1597 0.0059748317 0.0049128323 0.0031317828 0.00987988 -3025.1597 0 1157772 -3025.1597 -3025.1597 0.00060284303 0.00014513951 -0.00025272457 0.0019161142 -3025.1597 0 Loop time of 2.43983 on 1 procs for 651 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 = -3025.1475896 -3025.15971872 -3025.15971872 Force two-norm initial, final = 7.92345 2.15475e-06 Force max component initial, final = 7.05787 1.81811e-06 Final line search alpha, max atom move = 1 1.81811e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6653 | 1.6653 | 1.6653 | 0.0 | 68.26 Neigh | 0.42083 | 0.42083 | 0.42083 | 0.0 | 17.25 Comm | 0.16238 | 0.16238 | 0.16238 | 0.0 | 6.66 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.03 Other | | 0.1904 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 208 Dangerous builds = 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 : 1157772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157772 -3024.9334 -3024.9334 1248.8349 -838.01907 1151.613 3432.9107 -3024.9334 0 1157800 -3024.9358 -3024.9358 -85.109403 -244.81261 -291.55625 281.04066 -3024.9358 0 1157900 -3024.936 -3024.936 -130.39931 -99.417351 -118.02638 -173.75421 -3024.936 0 1158000 -3024.936 -3024.936 -1.9112715 -3.0524973 -2.6982035 0.016886325 -3024.936 0 1158100 -3024.936 -3024.936 -1.2018847 -0.57242977 -1.7076236 -1.3256006 -3024.936 0 1158200 -3024.936 -3024.936 0.13514581 0.16117678 0.093585189 0.15067547 -3024.936 0 1158300 -3024.936 -3024.936 -0.031864383 -0.044325012 -0.12865974 0.077391601 -3024.936 0 1158400 -3024.936 -3024.936 0.015693851 0.010510875 0.018971601 0.017599077 -3024.936 0 1158500 -3024.936 -3024.936 0.0012381986 0.003107788 -0.0042980117 0.0049048194 -3024.936 0 1158600 -3024.936 -3024.936 1.9020454e-07 2.5662715e-06 -1.529765e-06 -4.6589291e-07 -3024.936 0 1158651 -3024.936 -3024.936 1.2232116e-06 4.9282964e-06 -2.4170125e-07 -1.0169604e-06 -3024.936 0 Loop time of 2.9729 on 1 procs for 879 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 = -3024.93336011 -3024.93599077 -3024.93599077 Force two-norm initial, final = 3.67173 5.16895e-09 Force max component initial, final = 3.25778 4.67722e-09 Final line search alpha, max atom move = 1 4.67722e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2384 | 2.2384 | 2.2384 | 0.0 | 75.29 Neigh | 0.30239 | 0.30239 | 0.30239 | 0.0 | 10.17 Comm | 0.11918 | 0.11918 | 0.11918 | 0.0 | 4.01 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.03 Other | | 0.3117 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158651 -3024.9794 -3024.9794 -218.86836 132.87395 -183.94872 -605.53031 -3024.9794 0 1158700 -3024.9795 -3024.9795 38.366114 76.381018 48.429421 -9.7120986 -3024.9795 0 1158800 -3024.9795 -3024.9795 0.014014626 -0.69354104 -0.36486501 1.1004499 -3024.9795 0 1158875 -3024.9795 -3024.9795 -0.71941733 -2.0084403 0.21025396 -0.36006563 -3024.9795 0 Loop time of 0.842012 on 1 procs for 224 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 = -3024.97939584 -3024.97947326 -3024.97947326 Force two-norm initial, final = 0.637277 0.00195231 Force max component initial, final = 0.574672 0.00190607 Final line search alpha, max atom move = 1 0.00190607 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63021 | 0.63021 | 0.63021 | 0.0 | 74.85 Neigh | 0.10817 | 0.10817 | 0.10817 | 0.0 | 12.85 Comm | 0.053486 | 0.053486 | 0.053486 | 0.0 | 6.35 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.04 Other | | 0.0498 | | | 5.91 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: 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 = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158875 -3025.2851 -3025.2851 -1749.8899 886.45889 -1469.7028 -4666.4258 -3025.2851 0 1158900 -3025.2893 -3025.2893 449.47253 -341.27913 1093.1465 596.55027 -3025.2893 0 1159000 -3025.2898 -3025.2898 -178.96016 -137.50855 -110.23101 -289.14094 -3025.2898 0 1159100 -3025.2898 -3025.2898 8.2069589 -1.1121344 25.58495 0.14806116 -3025.2898 0 1159200 -3025.2898 -3025.2898 -2.7844779 -3.2851724 -2.6319904 -2.4362708 -3025.2898 0 1159300 -3025.2898 -3025.2898 -0.042469607 -0.051427285 -0.054602223 -0.021379314 -3025.2898 0 1159400 -3025.2898 -3025.2898 -0.38649125 -0.46446448 0.49464563 -1.1896549 -3025.2898 0 1159500 -3025.2898 -3025.2898 -0.010055944 0.0081638523 -0.0011472216 -0.037184464 -3025.2898 0 1159600 -3025.2898 -3025.2898 -0.00020686218 1.4866771e-05 -6.9735533e-05 -0.00056571776 -3025.2898 0 1159700 -3025.2898 -3025.2898 3.2381216e-07 -8.209031e-08 8.1904339e-07 2.3448339e-07 -3025.2898 0 1159756 -3025.2898 -3025.2898 6.1288959e-08 7.9760093e-08 4.8834892e-08 5.5271893e-08 -3025.2898 0 Loop time of 3.0467 on 1 procs for 881 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 = -3025.28510318 -3025.28981441 -3025.28981441 Force two-norm initial, final = 4.90356 1.23057e-10 Force max component initial, final = 4.42858 7.56875e-11 Final line search alpha, max atom move = 1 7.56875e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2607 | 2.2607 | 2.2607 | 0.0 | 74.20 Neigh | 0.41703 | 0.41703 | 0.41703 | 0.0 | 13.69 Comm | 0.13078 | 0.13078 | 0.13078 | 0.0 | 4.29 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.01336 | 0.01336 | 0.01336 | 0.0 | 0.44 Other | | 0.2246 | | | 7.37 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 206 Dangerous builds = 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 : 1159756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159756 -3025.8434 -3025.8434 -2856.6271 2053.3239 -2579.8018 -8043.4034 -3025.8434 0 1159800 -3025.8579 -3025.8579 -983.13956 -626.56047 -1004.2877 -1318.5705 -3025.8579 0 1159900 -3025.8587 -3025.8587 -86.27593 6.1104762 -280.46671 15.528442 -3025.8587 0 1160000 -3025.8588 -3025.8588 20.311569 -13.668634 25.394305 49.209035 -3025.8588 0 1160100 -3025.8588 -3025.8588 -0.71425995 0.27726997 -1.4442563 -0.97579353 -3025.8588 0 1160200 -3025.8588 -3025.8588 -1.3787915 -1.1892795 -1.6122881 -1.3348069 -3025.8588 0 1160300 -3025.8588 -3025.8588 -0.83573972 0.37120001 -1.1223802 -1.7560389 -3025.8588 0 1160400 -3025.8588 -3025.8588 -0.21043529 -0.064220924 -0.16094031 -0.40614462 -3025.8588 0 1160449 -3025.8588 -3025.8588 0.18646606 0.17474221 -0.076167503 0.46082347 -3025.8588 0 Loop time of 2.44025 on 1 procs for 693 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 = -3025.84339303 -3025.85880565 -3025.85880565 Force two-norm initial, final = 8.59417 0.000552317 Force max component initial, final = 7.63283 0.00043731 Final line search alpha, max atom move = 1 0.00043731 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 74.07 Neigh | 0.34704 | 0.34704 | 0.34704 | 0.0 | 14.22 Comm | 0.096032 | 0.096032 | 0.096032 | 0.0 | 3.94 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.03 Other | | 0.1887 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 184 Dangerous builds = 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 : 1160449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160449 -3026.6344 -3026.6344 -4248.3092 2647.2387 -3834.0393 -11558.127 -3026.6344 0 1160500 -3026.664 -3026.664 -893.56517 -221.30864 -896.38628 -1563.0006 -3026.664 0 1160600 -3026.6653 -3026.6653 8.5322635 55.084536 -21.151581 -8.3361643 -3026.6653 0 1160700 -3026.6654 -3026.6654 -0.13364036 10.044194 -8.4085539 -2.0365613 -3026.6654 0 1160800 -3026.6654 -3026.6654 -1.981495 -1.5658331 -2.4399809 -1.9386709 -3026.6654 0 1160900 -3026.6654 -3026.6654 -0.0084271749 -0.17138329 -0.24021456 0.38631633 -3026.6654 0 1161000 -3026.6654 -3026.6654 0.079689964 0.0083960627 0.10001689 0.13065694 -3026.6654 0 1161100 -3026.6654 -3026.6654 -6.2944889e-05 0.0036181797 -0.00084701196 -0.0029600025 -3026.6654 0 1161200 -3026.6654 -3026.6654 -1.3767832e-05 1.9075731e-06 2.1363939e-06 -4.5347462e-05 -3026.6654 0 1161235 -3026.6654 -3026.6654 -1.5518118e-07 -9.7437098e-08 -2.1756207e-07 -1.5054436e-07 -3026.6654 0 Loop time of 2.66417 on 1 procs for 786 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.6344446 -3026.66536415 -3026.66536415 Force two-norm initial, final = 12.302 4.41333e-10 Force max component initial, final = 10.9667 2.06396e-10 Final line search alpha, max atom move = 1 2.06396e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9262 | 1.9262 | 1.9262 | 0.0 | 72.30 Neigh | 0.33464 | 0.33464 | 0.33464 | 0.0 | 12.56 Comm | 0.086894 | 0.086894 | 0.086894 | 0.0 | 3.26 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.03 Other | | 0.3153 | | | 11.84 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: 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 = 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 : 1161235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161235 -3027.6202 -3027.6202 -5103.1305 3637.2609 -4947.5569 -13999.095 -3027.6202 0 1161300 -3027.6657 -3027.6657 353.13956 287.10638 234.49872 537.81358 -3027.6657 0 1161400 -3027.6671 -3027.6671 -4.9247824 -11.469093 -20.88556 17.580306 -3027.6671 0 1161500 -3027.6671 -3027.6671 -6.4129057 -12.078082 -8.0233935 0.86275848 -3027.6671 0 1161600 -3027.6671 -3027.6671 -17.594259 -37.602051 2.1034845 -17.284209 -3027.6671 0 1161700 -3027.6671 -3027.6671 -0.6033749 -1.1206897 -0.46224157 -0.22719344 -3027.6671 0 1161800 -3027.6671 -3027.6671 -0.63839154 -1.3144795 -0.19290374 -0.40779137 -3027.6671 0 1161900 -3027.6671 -3027.6671 0.19953158 -0.026850296 0.21466537 0.41077966 -3027.6671 0 1161927 -3027.6671 -3027.6671 0.053224377 0.13498825 0.020019536 0.0046653479 -3027.6671 0 Loop time of 2.50763 on 1 procs for 692 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 = -3027.62016964 -3027.66706508 -3027.66706508 Force two-norm initial, final = 15.0894 0.000195858 Force max component initial, final = 13.2802 0.000128015 Final line search alpha, max atom move = 1 0.000128015 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7661 | 1.7661 | 1.7661 | 0.0 | 70.43 Neigh | 0.44027 | 0.44027 | 0.44027 | 0.0 | 17.56 Comm | 0.073668 | 0.073668 | 0.073668 | 0.0 | 2.94 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Other | | 0.2267 | | | 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: 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 = 208 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161927 -3028.7267 -3028.7267 -5746.7727 4475.1945 -6052.5386 -15662.974 -3028.7267 0 1162000 -3028.7841 -3028.7841 -158.54971 -177.19055 -186.35041 -112.10817 -3028.7841 0 1162100 -3028.7852 -3028.7852 -6.4279063 -10.182066 -10.026924 0.92527175 -3028.7852 0 1162200 -3028.7852 -3028.7852 -18.304757 -27.832448 -1.0321752 -26.049649 -3028.7852 0 1162300 -3028.7852 -3028.7852 2.6326698 4.2266024 4.4013187 -0.72991179 -3028.7852 0 1162400 -3028.7852 -3028.7852 -0.95642204 -0.97689012 -0.86356634 -1.0288096 -3028.7852 0 1162500 -3028.7852 -3028.7852 -0.21914456 -0.1366362 -0.11024874 -0.41054876 -3028.7852 0 1162600 -3028.7852 -3028.7852 0.00039547018 0.0020714887 -0.0013042306 0.00041915246 -3028.7852 0 1162700 -3028.7852 -3028.7852 -5.4751732e-07 -1.3324552e-07 5.0884914e-07 -2.0181556e-06 -3028.7852 0 1162761 -3028.7852 -3028.7852 5.9463782e-08 4.5586927e-08 8.9115067e-08 4.3689353e-08 -3028.7852 0 Loop time of 2.91823 on 1 procs for 834 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 = -3028.72667174 -3028.78519713 -3028.78519713 Force two-norm initial, final = 17.1193 1.81555e-10 Force max component initial, final = 14.8552 8.45052e-11 Final line search alpha, max atom move = 1 8.45052e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1158 | 2.1158 | 2.1158 | 0.0 | 72.50 Neigh | 0.42818 | 0.42818 | 0.42818 | 0.0 | 14.67 Comm | 0.070055 | 0.070055 | 0.070055 | 0.0 | 2.40 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.03 Other | | 0.3031 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1162761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162761 -3029.829 -3029.829 -5578.2375 5543.9856 -6990.2624 -15288.436 -3029.829 0 1162800 -3029.882 -3029.882 -542.27751 44.500106 276.98809 -1948.3207 -3029.882 0 1162900 -3029.8858 -3029.8858 -35.926874 105.1694 -122.13391 -90.816111 -3029.8858 0 1163000 -3029.8858 -3029.8858 9.5290276 16.572066 2.4611094 9.5539077 -3029.8858 0 1163100 -3029.8858 -3029.8858 4.4183473 4.5929881 4.71943 3.9426239 -3029.8858 0 1163200 -3029.8858 -3029.8858 -0.39328284 -1.1028994 1.2846186 -1.3615676 -3029.8858 0 1163300 -3029.8858 -3029.8858 0.072051404 -0.86111481 1.0843431 -0.0070741145 -3029.8858 0 1163400 -3029.8858 -3029.8858 -0.0010944208 -0.012355404 0.019302131 -0.010229989 -3029.8858 0 1163500 -3029.8858 -3029.8858 0.00067909374 0.00061023826 0.00064138762 0.00078565533 -3029.8858 0 1163600 -3029.8858 -3029.8858 -1.4503849e-06 -8.299487e-07 -1.9087037e-06 -1.6125025e-06 -3029.8858 0 1163655 -3029.8858 -3029.8858 -1.1682518e-06 -1.1171893e-06 -6.4488164e-07 -1.7426845e-06 -3029.8858 0 Loop time of 3.08368 on 1 procs for 894 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 = -3029.8290155 -3029.8858239 -3029.8858239 Force two-norm initial, final = 17.3901 2.06631e-09 Force max component initial, final = 14.4964 1.6525e-09 Final line search alpha, max atom move = 1 1.6525e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.332 | 2.332 | 2.332 | 0.0 | 75.62 Neigh | 0.37914 | 0.37914 | 0.37914 | 0.0 | 12.29 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 3.94 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.03 Other | | 0.25 | | | 8.11 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: 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 = 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 : 1163655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163655 -3030.7232 -3030.7232 -4364.5559 6556.3312 -7650.3084 -11999.69 -3030.7232 0 1163700 -3030.7582 -3030.7582 -643.9806 -989.19479 -49.395308 -893.3517 -3030.7582 0 1163800 -3030.7599 -3030.7599 -46.581887 -128.9999 -155.5417 144.79594 -3030.7599 0 1163900 -3030.7599 -3030.7599 -58.289458 -31.910628 -49.872439 -93.085307 -3030.7599 0 1164000 -3030.76 -3030.76 -1.6778645 -1.5832758 -2.9759619 -0.47435572 -3030.76 0 1164100 -3030.76 -3030.76 2.5169811 1.8774136 5.0815818 0.59194801 -3030.76 0 1164200 -3030.76 -3030.76 0.31022597 -0.068817143 0.24317996 0.75631511 -3030.76 0 1164300 -3030.76 -3030.76 0.29694945 0.31527394 -0.13221063 0.70778504 -3030.76 0 1164382 -3030.76 -3030.76 0.0035449587 0.0083525643 0.011491523 -0.0092092116 -3030.76 0 Loop time of 2.29377 on 1 procs for 727 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 = -3030.72320773 -3030.75995556 -3030.75995556 Force two-norm initial, final = 15.2963 3.50247e-05 Force max component initial, final = 11.3753 1.08935e-05 Final line search alpha, max atom move = 1 1.08935e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 63.83 Neigh | 0.46963 | 0.46963 | 0.46963 | 0.0 | 20.47 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 4.87 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.2474 | | | 10.79 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: 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 = 280 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164382 -3031.1336 -3031.1336 -1893.2143 7514.9138 -7788.5876 -5405.9691 -3031.1336 0 1164400 -3031.1413 -3031.1413 186.89652 638.12758 82.937769 -160.3758 -3031.1413 0 1164500 -3031.1424 -3031.1424 -55.749522 -180.2201 25.942399 -12.970863 -3031.1424 0 1164600 -3031.1424 -3031.1424 -12.682583 -26.060579 -22.55781 10.57064 -3031.1424 0 1164700 -3031.1424 -3031.1424 2.2540281 1.6084938 1.9854689 3.1681217 -3031.1424 0 1164800 -3031.1424 -3031.1424 -0.42753968 -0.12236443 -0.19673502 -0.9635196 -3031.1424 0 1164900 -3031.1424 -3031.1424 0.027493071 -0.03324433 0.15269032 -0.03696678 -3031.1424 0 1165000 -3031.1424 -3031.1424 0.034729763 0.074858919 0.01673589 0.01259448 -3031.1424 0 1165100 -3031.1424 -3031.1424 -0.019306825 -0.0047534467 0.0048279269 -0.057994954 -3031.1424 0 1165137 -3031.1424 -3031.1424 0.0013112491 -0.0082786702 0.00087927023 0.011333147 -3031.1424 0 Loop time of 1.97912 on 1 procs for 755 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 = -3031.13355774 -3031.1423891 -3031.1423891 Force two-norm initial, final = 11.5855 2.17005e-05 Force max component initial, final = 7.38194 1.07418e-05 Final line search alpha, max atom move = 1 1.07418e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 75.93 Neigh | 0.20279 | 0.20279 | 0.20279 | 0.0 | 10.25 Comm | 0.067905 | 0.067905 | 0.067905 | 0.0 | 3.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.05 Other | | 0.2044 | | | 10.33 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: 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 = 171 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165137 -3030.7834 -3030.7834 1923.7477 8081.7065 -7233.6081 4923.1449 -3030.7834 0 1165200 -3030.7905 -3030.7905 -26.738736 -278.49549 133.47571 64.803573 -3030.7905 0 1165300 -3030.7906 -3030.7906 14.354006 53.885842 -116.53637 105.71255 -3030.7906 0 1165400 -3030.7906 -3030.7906 6.668054 1.8211713 -8.286288 26.469279 -3030.7906 0 1165500 -3030.7906 -3030.7906 3.32951 1.3681307 3.9455799 4.6748194 -3030.7906 0 1165600 -3030.7906 -3030.7906 0.49935828 0.083800297 0.97021076 0.44406378 -3030.7906 0 1165700 -3030.7906 -3030.7906 0.56379515 0.20157399 1.2748706 0.21494084 -3030.7906 0 1165718 -3030.7906 -3030.7906 0.088278347 -0.044515301 0.085122088 0.22422826 -3030.7906 0 Loop time of 1.34913 on 1 procs for 581 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 = -3030.7834147 -3030.79057052 -3030.79057052 Force two-norm initial, final = 11.3891 0.000264345 Force max component initial, final = 7.65917 0.000212501 Final line search alpha, max atom move = 1 0.000212501 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9725 | 0.9725 | 0.9725 | 0.0 | 72.08 Neigh | 0.18851 | 0.18851 | 0.18851 | 0.0 | 13.97 Comm | 0.051167 | 0.051167 | 0.051167 | 0.0 | 3.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.05 Other | | 0.1361 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 168 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 : 1165718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165718 -3029.5428 -3029.5428 6464.1959 7825.3368 -6045.8398 17613.091 -3029.5428 0 1165800 -3029.6116 -3029.6116 -150.12902 -387.59267 -55.192963 -7.6014157 -3029.6116 0 1165900 -3029.6122 -3029.6122 43.369504 76.687613 5.8014971 47.619402 -3029.6122 0 1166000 -3029.6122 -3029.6122 -3.9416168 16.50313 -3.3658852 -24.962095 -3029.6122 0 1166100 -3029.6122 -3029.6122 -0.16470467 1.5565945 -2.557982 0.50727354 -3029.6122 0 1166200 -3029.6122 -3029.6122 0.62201465 0.53565008 1.2428155 0.087578402 -3029.6122 0 1166300 -3029.6122 -3029.6122 0.36848341 0.47072528 0.081582531 0.55314244 -3029.6122 0 1166311 -3029.6122 -3029.6122 -0.51286239 -0.44591504 -0.53842317 -0.55424897 -3029.6122 0 Loop time of 2.24929 on 1 procs for 593 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 = -3029.54282355 -3029.61219877 -3029.61219877 Force two-norm initial, final = 19.8908 0.00106224 Force max component initial, final = 16.6935 0.000525271 Final line search alpha, max atom move = 1 0.000525271 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4572 | 1.4572 | 1.4572 | 0.0 | 64.78 Neigh | 0.44545 | 0.44545 | 0.44545 | 0.0 | 19.80 Comm | 0.13966 | 0.13966 | 0.13966 | 0.0 | 6.21 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.03 Other | | 0.2062 | | | 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: 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 = 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 : 1166311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166311 -3027.5512 -3027.5512 10693.651 6769.9528 -4426.3812 29737.383 -3027.5512 0 1166400 -3027.7322 -3027.7322 -353.71705 -269.19049 -457.03121 -334.92945 -3027.7322 0 1166500 -3027.7343 -3027.7343 -4.5113501 -29.795715 -2.5961475 18.857812 -3027.7343 0 1166600 -3027.7343 -3027.7343 -80.123045 -23.736802 -135.74113 -80.891205 -3027.7343 0 1166700 -3027.7344 -3027.7344 4.996891 1.8003968 5.5817492 7.6085271 -3027.7344 0 1166800 -3027.7344 -3027.7344 -0.013724613 -0.24067187 -0.050296672 0.2497947 -3027.7344 0 1166900 -3027.7344 -3027.7344 -0.021383349 -0.034605526 -0.032306633 0.0027621125 -3027.7344 0 1167000 -3027.7344 -3027.7344 -0.053733363 -0.037037094 -0.028609698 -0.095553297 -3027.7344 0 1167100 -3027.7344 -3027.7344 -2.5185506e-06 -2.3444206e-06 -1.7648845e-06 -3.4463466e-06 -3027.7344 0 1167180 -3027.7344 -3027.7344 2.254193e-07 2.0607217e-07 -8.2402892e-08 5.5258862e-07 -3027.7344 0 Loop time of 3.00996 on 1 procs for 869 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 = -3027.55118698 -3027.73435144 -3027.73435144 Force two-norm initial, final = 30.5834 5.88791e-10 Force max component initial, final = 28.1918 5.23812e-10 Final line search alpha, max atom move = 1 5.23812e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1723 | 2.1723 | 2.1723 | 0.0 | 72.17 Neigh | 0.41512 | 0.41512 | 0.41512 | 0.0 | 13.79 Comm | 0.15483 | 0.15483 | 0.15483 | 0.0 | 5.14 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.03 Other | | 0.2666 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1167180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167180 -3025.1377 -3025.1377 13612.468 4982.6139 -2874.7365 38729.527 -3025.1377 0 1167200 -3025.398 -3025.398 511.51753 -5994.2135 575.60031 6953.1658 -3025.398 0 1167300 -3025.4268 -3025.4268 -22.908756 146.77925 -451.78601 236.2805 -3025.4268 0 1167400 -3025.4273 -3025.4273 52.017866 113.95259 109.44854 -67.347536 -3025.4273 0 1167500 -3025.4273 -3025.4273 -21.934688 -6.3096179 -28.716666 -30.77778 -3025.4273 0 1167600 -3025.4273 -3025.4273 -14.467945 -77.697859 13.007961 21.286064 -3025.4273 0 1167700 -3025.4273 -3025.4273 0.95100049 1.7001309 0.52003341 0.63283719 -3025.4273 0 1167800 -3025.4273 -3025.4273 -0.35689733 -0.71455471 -0.4423502 0.086212923 -3025.4273 0 1167900 -3025.4273 -3025.4273 0.043880199 0.0072186197 0.1480765 -0.023654521 -3025.4273 0 1168000 -3025.4273 -3025.4273 -9.4809713e-06 -0.0001045623 8.1408516e-05 -5.2891254e-06 -3025.4273 0 1168060 -3025.4273 -3025.4273 -4.2710982e-06 -4.4629148e-06 -1.5819569e-06 -6.7684229e-06 -3025.4273 0 Loop time of 3.11331 on 1 procs for 880 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 = -3025.13773881 -3025.42733705 -3025.42733705 Force two-norm initial, final = 38.8913 1.31869e-08 Force max component initial, final = 36.7317 6.41858e-09 Final line search alpha, max atom move = 1 6.41858e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0866 | 2.0866 | 2.0866 | 0.0 | 67.02 Neigh | 0.52326 | 0.52326 | 0.52326 | 0.0 | 16.81 Comm | 0.15006 | 0.15006 | 0.15006 | 0.0 | 4.82 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.03 Other | | 0.3522 | | | 11.31 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 256 Dangerous builds = 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 : 1168060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168060 -3022.6293 -3022.6293 14692.915 2986.5233 -1671.1981 42763.42 -3022.6293 0 1168100 -3022.9558 -3022.9558 -2502.0819 -2192.8164 -1739.8799 -3573.5492 -3022.9558 0 1168200 -3022.9706 -3022.9706 -134.69895 -122.70731 -35.545626 -245.84391 -3022.9706 0 1168300 -3022.9708 -3022.9708 -48.040569 -63.942137 -76.435826 -3.7437438 -3022.9708 0 1168400 -3022.9709 -3022.9709 -6.8260542 -7.0776993 -3.8508883 -9.5495749 -3022.9709 0 1168500 -3022.9709 -3022.9709 -1.4207422 10.010462 23.531381 -37.80407 -3022.9709 0 1168600 -3022.9709 -3022.9709 -2.1115026 -3.9042717 3.7748291 -6.2050651 -3022.9709 0 1168700 -3022.9709 -3022.9709 0.17335115 0.16432185 -0.01464509 0.37037669 -3022.9709 0 1168800 -3022.9709 -3022.9709 0.096456403 0.1686689 0.22454825 -0.10384793 -3022.9709 0 1168871 -3022.9709 -3022.9709 -0.063820815 -0.053146317 -0.10556515 -0.032750977 -3022.9709 0 Loop time of 2.33779 on 1 procs for 811 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.62927247 -3022.9708864 -3022.9708864 Force two-norm initial, final = 42.6257 0.000180867 Force max component initial, final = 40.5792 0.00010023 Final line search alpha, max atom move = 1 0.00010023 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 63.85 Neigh | 0.53081 | 0.53081 | 0.53081 | 0.0 | 22.71 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 5.67 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.03 Other | | 0.1808 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 270 Dangerous builds = 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 : 1168871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168871 -3020.2324 -3020.2324 14498.702 1122.6175 -822.56783 43196.057 -3020.2324 0 1168900 -3020.5523 -3020.5523 3875.7044 5927.2367 1577.4401 4122.4362 -3020.5523 0 1169000 -3020.5718 -3020.5718 -408.53777 550.59992 -1521.3444 -254.86883 -3020.5718 0 1169100 -3020.5724 -3020.5724 -16.392106 4.5796001 -9.5730177 -44.1829 -3020.5724 0 1169200 -3020.5725 -3020.5725 -21.071917 4.489301 -19.582284 -48.122768 -3020.5725 0 1169300 -3020.5725 -3020.5725 0.078362703 -6.1703547 -7.2923914 13.697834 -3020.5725 0 1169400 -3020.5725 -3020.5725 0.071844081 0.59426347 -0.2255796 -0.15315163 -3020.5725 0 1169500 -3020.5725 -3020.5725 0.050147262 -0.36822462 0.75762624 -0.23895984 -3020.5725 0 1169600 -3020.5725 -3020.5725 -0.07498438 -0.044320796 -0.027387257 -0.15324509 -3020.5725 0 1169700 -3020.5725 -3020.5725 -0.13712043 -0.083190418 -0.16733404 -0.16083684 -3020.5725 0 1169800 -3020.5725 -3020.5725 -0.063852757 -0.02624129 -0.066025485 -0.099291496 -3020.5725 0 1169900 -3020.5725 -3020.5725 -0.006050945 -0.0030747414 -0.0048694986 -0.010208595 -3020.5725 0 1170000 -3020.5725 -3020.5725 -4.0036841e-06 0.00016041938 -0.00011797232 -5.4458113e-05 -3020.5725 0 1170057 -3020.5725 -3020.5725 -1.7863583e-07 -3.6925779e-07 1.9712211e-06 -2.1378708e-06 -3020.5725 0 Loop time of 3.01549 on 1 procs for 1186 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 = -3020.23239475 -3020.57248618 -3020.57248618 Force two-norm initial, final = 42.9149 4.78221e-09 Force max component initial, final = 41.014 2.02974e-09 Final line search alpha, max atom move = 1 2.02974e-09 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1565 | 2.1565 | 2.1565 | 0.0 | 71.52 Neigh | 0.43868 | 0.43868 | 0.43868 | 0.0 | 14.55 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 4.35 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.04 Other | | 0.2874 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1170057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170057 -3018.0556 -3018.0556 13527.451 -77.056304 -295.07446 40954.483 -3018.0556 0 1170100 -3018.3455 -3018.3455 43.469458 66.451989 -443.36871 507.32509 -3018.3455 0 1170200 -3018.3572 -3018.3572 -180.79242 -444.33908 -161.33979 63.301616 -3018.3572 0 1170300 -3018.3574 -3018.3574 6.4430067 8.7787588 -1.8933245 12.443586 -3018.3574 0 1170400 -3018.3574 -3018.3574 17.045101 -13.72493 33.113664 31.74657 -3018.3574 0 1170500 -3018.3574 -3018.3574 0.26253793 -0.18428139 0.39539755 0.57649763 -3018.3574 0 1170600 -3018.3574 -3018.3574 0.12336543 -0.88758539 0.90645359 0.3512281 -3018.3574 0 1170700 -3018.3574 -3018.3574 -0.092971222 -0.42750067 0.83509737 -0.68651037 -3018.3574 0 1170800 -3018.3574 -3018.3574 0.10359703 -0.42493499 0.41142388 0.32430219 -3018.3574 0 1170900 -3018.3574 -3018.3574 -0.027902905 -0.02256227 -0.020684396 -0.040462048 -3018.3574 0 1171000 -3018.3574 -3018.3574 -0.0087256552 -0.015139391 -0.0041586411 -0.006878934 -3018.3574 0 1171100 -3018.3574 -3018.3574 -0.00078956098 -0.0010443136 0.00017894347 -0.0015033128 -3018.3574 0 1171200 -3018.3574 -3018.3574 1.4723496e-06 1.4948038e-06 1.3701113e-06 1.5521338e-06 -3018.3574 0 1171225 -3018.3574 -3018.3574 -2.0988765e-06 -3.387759e-06 -5.7797296e-07 -2.3308974e-06 -3018.3574 0 Loop time of 2.95053 on 1 procs for 1168 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.05559336 -3018.35740433 -3018.35740433 Force two-norm initial, final = 40.64 3.95684e-09 Force max component initial, final = 38.9098 3.22088e-09 Final line search alpha, max atom move = 1 3.22088e-09 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1447 | 2.1447 | 2.1447 | 0.0 | 72.69 Neigh | 0.36249 | 0.36249 | 0.36249 | 0.0 | 12.29 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 3.70 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.05 Other | | 0.3325 | | | 11.27 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: 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 = 271 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171225 -3016.1343 -3016.1343 12105.487 -932.9485 -80.820961 37330.229 -3016.1343 0 1171300 -3016.3778 -3016.3778 -305.23666 -543.79577 -337.41613 -34.498068 -3016.3778 0 1171400 -3016.3838 -3016.3838 16.725493 -141.16009 21.630894 169.70567 -3016.3838 0 1171500 -3016.3839 -3016.3839 9.3335167 40.719536 -21.544554 8.8255683 -3016.3839 0 1171600 -3016.3839 -3016.3839 7.9032882 0.53008344 11.466372 11.713409 -3016.3839 0 1171700 -3016.3839 -3016.3839 -0.99997978 1.4416138 -3.7380514 -0.70350171 -3016.3839 0 1171800 -3016.3839 -3016.3839 0.89713503 1.2994463 0.10878057 1.2831782 -3016.3839 0 1171845 -3016.3839 -3016.3839 1.1145102 2.4322526 0.52603397 0.38524416 -3016.3839 0 Loop time of 1.78499 on 1 procs for 620 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 = -3016.13433663 -3016.38388135 -3016.38388135 Force two-norm initial, final = 37.0212 0.00248423 Force max component initial, final = 35.4876 0.0023137 Final line search alpha, max atom move = 1 0.0023137 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 61.05 Neigh | 0.43734 | 0.43734 | 0.43734 | 0.0 | 24.50 Comm | 0.069681 | 0.069681 | 0.069681 | 0.0 | 3.90 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.04 Other | | 0.1873 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 252 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171845 -3016.6825 -3016.6825 -1733.0426 -503.91451 508.42107 -5203.6343 -3016.6825 0 1171900 -3016.6879 -3016.6879 64.924281 72.353284 67.853735 54.565823 -3016.6879 0 1172000 -3016.6881 -3016.6881 31.635683 52.182865 26.238333 16.485851 -3016.6881 0 1172100 -3016.6882 -3016.6882 -3.6666646 -3.1795313 -3.3373619 -4.4831005 -3016.6882 0 1172200 -3016.6882 -3016.6882 -0.71056364 -0.79586017 -0.1100151 -1.2258157 -3016.6882 0 1172300 -3016.6882 -3016.6882 0.14150957 -0.10366136 -0.72252117 1.2507112 -3016.6882 0 1172400 -3016.6882 -3016.6882 0.0064733428 0.04451106 -0.0062413331 -0.018849699 -3016.6882 0 1172500 -3016.6882 -3016.6882 0.0034163939 -0.021926092 0.010886787 0.021288487 -3016.6882 0 1172600 -3016.6882 -3016.6882 0.00022625539 0.00029477447 0.0001801885 0.00020380319 -3016.6882 0 1172618 -3016.6882 -3016.6882 1.9583274e-06 4.425212e-05 -0.0003831501 0.00034477296 -3016.6882 0 Loop time of 2.83969 on 1 procs for 773 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.68249887 -3016.68815129 -3016.68815129 Force two-norm initial, final = 5.19941 5.2039e-07 Force max component initial, final = 4.94958 3.64408e-07 Final line search alpha, max atom move = 1 3.64408e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0845 | 2.0845 | 2.0845 | 0.0 | 73.41 Neigh | 0.4143 | 0.4143 | 0.4143 | 0.0 | 14.59 Comm | 0.089678 | 0.089678 | 0.089678 | 0.0 | 3.16 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.03 Other | | 0.25 | | | 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 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 : 1172618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172618 -3014.787 -3014.787 10572.42 -1258.6678 160.3629 32815.565 -3014.787 0 1172700 -3014.9782 -3014.9782 -628.49629 -722.3348 -622.8699 -540.28417 -3014.9782 0 1172800 -3014.9795 -3014.9795 -110.29869 -70.940241 -84.22399 -175.73183 -3014.9795 0 1172900 -3014.9797 -3014.9797 22.32771 27.502683 -4.4845523 43.964998 -3014.9797 0 1173000 -3014.9797 -3014.9797 18.839018 28.015706 20.471904 8.0294448 -3014.9797 0 1173100 -3014.9797 -3014.9797 -0.22933456 -0.31029568 -0.41429652 0.036588529 -3014.9797 0 1173200 -3014.9797 -3014.9797 -0.08832877 0.16382667 -0.36598683 -0.062826155 -3014.9797 0 1173300 -3014.9797 -3014.9797 -0.21529522 -0.2493729 -0.029455308 -0.36705746 -3014.9797 0 1173391 -3014.9797 -3014.9797 -0.00062272616 0.00144653 -0.0024501594 -0.00086454911 -3014.9797 0 Loop time of 2.43385 on 1 procs for 773 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.78696925 -3014.97973563 -3014.97973563 Force two-norm initial, final = 32.5333 3.20265e-06 Force max component initial, final = 31.2106 2.33138e-06 Final line search alpha, max atom move = 1 2.33138e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7256 | 1.7256 | 1.7256 | 0.0 | 70.90 Neigh | 0.40809 | 0.40809 | 0.40809 | 0.0 | 16.77 Comm | 0.10655 | 0.10655 | 0.10655 | 0.0 | 4.38 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.03 Other | | 0.1926 | | | 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 247 Dangerous builds = 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 : 1173391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173391 -3013.3906 -3013.3906 8834.764 -1661.5745 180.93062 27984.936 -3013.3906 0 1173400 -3013.5008 -3013.5008 -8465.0722 -3499.9809 -20425.273 -1469.9627 -3013.5008 0 1173500 -3013.5319 -3013.5319 -346.45774 -1269.3578 -276.39181 506.37636 -3013.5319 0 1173600 -3013.5325 -3013.5325 -9.9443543 -11.305177 -11.711008 -6.8168774 -3013.5325 0 1173700 -3013.5325 -3013.5325 4.401637 -17.103271 41.968637 -11.660455 -3013.5325 0 1173800 -3013.5325 -3013.5325 -9.671583 -9.84833 -9.9369545 -9.2294644 -3013.5325 0 1173900 -3013.5325 -3013.5325 -0.33580474 -1.9202571 0.092400115 0.82044277 -3013.5325 0 1174000 -3013.5325 -3013.5325 -0.04947518 -0.12003852 -0.2466429 0.21825588 -3013.5325 0 1174100 -3013.5325 -3013.5325 -0.018250509 0.037091269 0.0050596341 -0.096902431 -3013.5325 0 1174200 -3013.5325 -3013.5325 8.9398098e-05 0.00010902076 5.945147e-05 9.9722062e-05 -3013.5325 0 1174300 -3013.5325 -3013.5325 3.6287342e-07 -2.7765486e-07 7.7281365e-07 5.9346149e-07 -3013.5325 0 1174366 -3013.5325 -3013.5325 -9.9655632e-08 -1.0326662e-07 -1.437328e-07 -5.1967468e-08 -3013.5325 0 Loop time of 3.00906 on 1 procs for 975 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 = -3013.39062313 -3013.53252061 -3013.53252061 Force two-norm initial, final = 27.7659 2.67312e-10 Force max component initial, final = 26.6297 1.36826e-10 Final line search alpha, max atom move = 1 1.36826e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1852 | 2.1852 | 2.1852 | 0.0 | 72.62 Neigh | 0.41561 | 0.41561 | 0.41561 | 0.0 | 13.81 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 4.28 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.03 Other | | 0.2781 | | | 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: 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 = 240 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174366 -3012.2406 -3012.2406 7284.2726 -1694.3874 302.09174 23245.113 -3012.2406 0 1174400 -3012.3324 -3012.3324 -1151.521 38.777453 -1578.3123 -1915.0282 -3012.3324 0 1174500 -3012.3393 -3012.3393 -146.37803 -195.88144 -70.596506 -172.65615 -3012.3393 0 1174600 -3012.3395 -3012.3395 37.349637 65.048261 0.1245338 46.876115 -3012.3395 0 1174700 -3012.3395 -3012.3395 -110.68305 -166.21387 -121.47084 -44.364433 -3012.3395 0 1174800 -3012.3395 -3012.3395 0.39830433 0.83918171 -2.3737966 2.7295279 -3012.3395 0 1174900 -3012.3395 -3012.3395 0.11859439 0.15360791 -0.2136711 0.41584636 -3012.3395 0 1175000 -3012.3395 -3012.3395 -0.0019056663 -0.0019254326 -0.0022261821 -0.0015653844 -3012.3395 0 1175100 -3012.3395 -3012.3395 -1.5383047e-06 -2.0160545e-06 -2.3184279e-06 -2.8043157e-07 -3012.3395 0 1175147 -3012.3395 -3012.3395 -4.2954139e-07 6.6422786e-07 -9.3163778e-07 -1.0212143e-06 -3012.3395 0 Loop time of 2.42078 on 1 procs for 781 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.24055889 -3012.33946356 -3012.33946356 Force two-norm initial, final = 23.0747 1.79038e-09 Force max component initial, final = 22.1291 9.72187e-10 Final line search alpha, max atom move = 1 9.72187e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.776 | 1.776 | 1.776 | 0.0 | 73.36 Neigh | 0.41366 | 0.41366 | 0.41366 | 0.0 | 17.09 Comm | 0.081187 | 0.081187 | 0.081187 | 0.0 | 3.35 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.03 Other | | 0.1489 | | | 6.15 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: 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 = 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 : 1175147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175147 -3011.3248 -3011.3248 5798.6209 -1448.1784 240.50354 18603.538 -3011.3248 0 1175200 -3011.3866 -3011.3866 78.041583 -357.20871 -113.45517 704.78863 -3011.3866 0 1175300 -3011.3889 -3011.3889 38.878274 53.738654 238.67877 -175.7826 -3011.3889 0 1175400 -3011.3889 -3011.3889 -9.0863121 -10.036976 -20.427073 3.2051128 -3011.3889 0 1175500 -3011.3889 -3011.3889 1.7445131 3.3093415 -2.1975201 4.1217178 -3011.3889 0 1175600 -3011.3889 -3011.3889 -0.042848745 -0.037512274 0.055790317 -0.14682428 -3011.3889 0 1175700 -3011.3889 -3011.3889 0.082664674 -0.086475153 0.017527966 0.31694121 -3011.3889 0 1175800 -3011.3889 -3011.3889 -0.0041487125 -0.084185153 0.12917631 -0.057437292 -3011.3889 0 1175900 -3011.3889 -3011.3889 -0.023571136 0.016273191 -0.071165695 -0.015820905 -3011.3889 0 1176000 -3011.3889 -3011.3889 -2.5982725e-05 -2.7241094e-05 -2.2849019e-05 -2.7858062e-05 -3011.3889 0 1176100 -3011.3889 -3011.3889 -1.7508612e-07 -4.3201843e-07 -6.5568233e-07 5.624424e-07 -3011.3889 0 1176102 -3011.3889 -3011.3889 -8.9619485e-07 -6.5114489e-07 -4.1585936e-07 -1.6215803e-06 -3011.3889 0 Loop time of 2.73641 on 1 procs for 955 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 = -3011.32482041 -3011.38892884 -3011.38892884 Force two-norm initial, final = 18.4661 1.805e-09 Force max component initial, final = 17.717 1.54431e-09 Final line search alpha, max atom move = 1 1.54431e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0572 | 2.0572 | 2.0572 | 0.0 | 75.18 Neigh | 0.41412 | 0.41412 | 0.41412 | 0.0 | 15.13 Comm | 0.075413 | 0.075413 | 0.075413 | 0.0 | 2.76 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.04 Other | | 0.1884 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 216 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176102 -3010.6334 -3010.6334 4177.3351 -1440.942 99.329267 13873.618 -3010.6334 0 1176200 -3010.67 -3010.67 -40.602727 -57.843499 -64.593839 0.62915515 -3010.67 0 1176300 -3010.6702 -3010.6702 -4.7773125 -10.706598 -2.9049022 -0.72043714 -3010.6702 0 1176400 -3010.6702 -3010.6702 -1.2437105 2.3799541 1.2066929 -7.3177786 -3010.6702 0 1176500 -3010.6702 -3010.6702 -4.9497636 -1.7786115 -6.3130341 -6.7576452 -3010.6702 0 1176600 -3010.6702 -3010.6702 0.0056904061 -0.18817609 0.5670614 -0.36181409 -3010.6702 0 1176700 -3010.6702 -3010.6702 0.25882883 -0.073124829 0.47681616 0.37279517 -3010.6702 0 1176800 -3010.6702 -3010.6702 -0.069363731 -0.037325721 0.0074944354 -0.17825991 -3010.6702 0 1176900 -3010.6702 -3010.6702 0.0011143189 0.0068672563 -0.0052724496 0.0017481501 -3010.6702 0 1177000 -3010.6702 -3010.6702 1.6053892e-05 1.6966441e-05 1.3488505e-05 1.7706729e-05 -3010.6702 0 1177100 -3010.6702 -3010.6702 4.6093531e-07 -1.2408185e-06 -8.3335072e-09 2.6319579e-06 -3010.6702 0 1177139 -3010.6702 -3010.6702 -3.5962637e-08 -3.7488592e-08 -2.4589671e-08 -4.5809649e-08 -3010.6702 0 Loop time of 2.5302 on 1 procs for 1037 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 = -3010.63341238 -3010.67020084 -3010.67020084 Force two-norm initial, final = 13.8084 2.08144e-10 Force max component initial, final = 13.2166 5.18166e-11 Final line search alpha, max atom move = 1 5.18166e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7959 | 1.7959 | 1.7959 | 0.0 | 70.98 Neigh | 0.35983 | 0.35983 | 0.35983 | 0.0 | 14.22 Comm | 0.096931 | 0.096931 | 0.096931 | 0.0 | 3.83 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.05 Other | | 0.2761 | | | 10.91 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: 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 = 212 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177139 -3010.1558 -3010.1558 2913.3722 -921.69828 11.312021 9650.503 -3010.1558 0 1177200 -3010.1731 -3010.1731 -298.09491 407.03101 -641.62538 -659.69037 -3010.1731 0 1177300 -3010.1736 -3010.1736 2.7764143 1.9501812 5.7475339 0.63152787 -3010.1736 0 1177400 -3010.1736 -3010.1736 13.524408 7.0341306 7.430835 26.108259 -3010.1736 0 1177500 -3010.1736 -3010.1736 -0.4407229 -2.2474126 -2.4446037 3.3698476 -3010.1736 0 1177600 -3010.1736 -3010.1736 0.55293362 0.78366612 -0.20959571 1.0847304 -3010.1736 0 1177700 -3010.1736 -3010.1736 0.02592009 0.090386439 -0.032038552 0.019412384 -3010.1736 0 1177800 -3010.1736 -3010.1736 -0.0054070417 0.039453516 0.0067040236 -0.062378664 -3010.1736 0 1177900 -3010.1736 -3010.1736 -0.00067250461 -0.0013762604 -0.00066860297 2.7349495e-05 -3010.1736 0 1178000 -3010.1736 -3010.1736 4.7354119e-06 5.1835495e-06 4.0790461e-06 4.94364e-06 -3010.1736 0 1178100 -3010.1736 -3010.1736 9.9071014e-08 3.5631256e-07 5.3926219e-08 -1.1302574e-07 -3010.1736 0 1178112 -3010.1736 -3010.1736 -4.0869538e-08 -2.2025593e-07 -6.1009913e-08 1.5865723e-07 -3010.1736 0 Loop time of 2.32145 on 1 procs for 973 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 = -3010.15575195 -3010.17356572 -3010.17356572 Force two-norm initial, final = 9.59011 2.84964e-10 Force max component initial, final = 9.1956 2.0991e-10 Final line search alpha, max atom move = 1 2.0991e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7715 | 1.7715 | 1.7715 | 0.0 | 76.31 Neigh | 0.28236 | 0.28236 | 0.28236 | 0.0 | 12.16 Comm | 0.062561 | 0.062561 | 0.062561 | 0.0 | 2.69 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.04 Other | | 0.2037 | | | 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: 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 = 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 : 1178112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178112 -3009.8845 -3009.8845 1635.7289 -526.89065 66.397067 5367.6804 -3009.8845 0 1178200 -3009.8901 -3009.8901 42.430968 213.69757 -237.83183 151.42717 -3009.8901 0 1178300 -3009.8903 -3009.8903 -5.1444281 6.3617208 -11.59826 -10.196745 -3009.8903 0 1178400 -3009.8903 -3009.8903 -0.72207059 -1.6136825 -0.18781957 -0.36470971 -3009.8903 0 1178500 -3009.8903 -3009.8903 -1.9738933 -4.6660768 -0.34648685 -0.90911637 -3009.8903 0 1178600 -3009.8903 -3009.8903 -0.038298477 0.0066418379 -0.15605727 0.034520006 -3009.8903 0 1178700 -3009.8903 -3009.8903 -0.0914106 0.028510089 -0.16856769 -0.1341742 -3009.8903 0 1178768 -3009.8903 -3009.8903 0.025348014 0.090019513 -0.038471694 0.024496223 -3009.8903 0 Loop time of 2.29728 on 1 procs for 656 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.88452283 -3009.89025705 -3009.89025705 Force two-norm initial, final = 5.34122 0.000107982 Force max component initial, final = 5.11549 8.57988e-05 Final line search alpha, max atom move = 1 8.57988e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6621 | 1.6621 | 1.6621 | 0.0 | 72.35 Neigh | 0.37361 | 0.37361 | 0.37361 | 0.0 | 16.26 Comm | 0.074188 | 0.074188 | 0.074188 | 0.0 | 3.23 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.03 Other | | 0.1865 | | | 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: 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 = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178768 -3009.8175 -3009.8175 558.03015 120.31907 111.5079 1442.2635 -3009.8175 0 1178800 -3009.8178 -3009.8178 19.066156 2.1869311 54.768954 0.24258347 -3009.8178 0 1178900 -3009.8179 -3009.8179 -11.657297 -17.242667 -20.315128 2.5859035 -3009.8179 0 1179000 -3009.8179 -3009.8179 0.30714571 4.9661983 -1.7904622 -2.254299 -3009.8179 0 1179019 -3009.8179 -3009.8179 0.44286714 0.31225986 0.34013507 0.67620649 -3009.8179 0 Loop time of 0.98079 on 1 procs for 251 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 = -3009.81746614 -3009.81787257 -3009.81787257 Force two-norm initial, final = 1.43436 0.000946219 Force max component initial, final = 1.37463 0.000644501 Final line search alpha, max atom move = 1 0.000644501 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69421 | 0.69421 | 0.69421 | 0.0 | 70.78 Neigh | 0.17735 | 0.17735 | 0.17735 | 0.0 | 18.08 Comm | 0.039719 | 0.039719 | 0.039719 | 0.0 | 4.05 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.03 Other | | 0.06918 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179019 -3009.9538 -3009.9538 -765.46054 243.25288 -80.648675 -2458.9858 -3009.9538 0 1179100 -3009.955 -3009.955 -41.927006 -16.443168 -78.803785 -30.534065 -3009.955 0 1179200 -3009.9551 -3009.9551 4.3276116 8.8338404 7.8083885 -3.6593943 -3009.9551 0 1179300 -3009.9551 -3009.9551 -1.1530208 0.34628301 -0.3348513 -3.4704941 -3009.9551 0 1179400 -3009.9551 -3009.9551 -0.60152125 -0.51685626 -0.6927875 -0.59491998 -3009.9551 0 1179500 -3009.9551 -3009.9551 -0.0073726807 -0.011869637 -0.029710469 0.019462064 -3009.9551 0 1179600 -3009.9551 -3009.9551 -0.01544798 -0.032024204 -0.0091779359 -0.0051417994 -3009.9551 0 1179700 -3009.9551 -3009.9551 -0.0042120028 -0.0065544906 -0.0039288068 -0.0021527109 -3009.9551 0 1179800 -3009.9551 -3009.9551 -1.8266912e-06 -6.2336968e-07 -1.7864133e-06 -3.0702907e-06 -3009.9551 0 1179857 -3009.9551 -3009.9551 8.6268384e-08 6.3035528e-07 -1.4383524e-07 -2.2771489e-07 -3009.9551 0 Loop time of 2.75334 on 1 procs for 838 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 = -3009.9537781 -3009.95506263 -3009.95506263 Force two-norm initial, final = 2.45162 6.62303e-10 Force max component initial, final = 2.34375 6.00785e-10 Final line search alpha, max atom move = 1 6.00785e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1443 | 2.1443 | 2.1443 | 0.0 | 77.88 Neigh | 0.22288 | 0.22288 | 0.22288 | 0.0 | 8.09 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 3.75 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.2818 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179857 -3010.2933 -3010.2933 -1983.5032 571.94168 -94.665887 -6427.7854 -3010.2933 0 1179900 -3010.3012 -3010.3012 -81.034654 222.72591 -821.91435 356.08448 -3010.3012 0 1180000 -3010.3017 -3010.3017 -63.587637 -124.04165 16.147396 -82.868659 -3010.3017 0 1180100 -3010.3017 -3010.3017 -26.711347 -24.182695 -14.583825 -41.367519 -3010.3017 0 1180200 -3010.3017 -3010.3017 17.496061 16.738648 10.565509 25.184026 -3010.3017 0 1180300 -3010.3017 -3010.3017 -0.15318005 -0.58951984 0.018791002 0.1111887 -3010.3017 0 1180400 -3010.3017 -3010.3017 0.00078939115 -0.013613376 -0.022008265 0.037989815 -3010.3017 0 1180500 -3010.3017 -3010.3017 0.00030621527 8.6017825e-05 -0.00017223857 0.0010048666 -3010.3017 0 1180600 -3010.3017 -3010.3017 1.5037254e-06 1.9100562e-06 6.6369522e-07 1.9374248e-06 -3010.3017 0 1180686 -3010.3017 -3010.3017 -6.8438738e-08 -4.7743663e-08 -1.0465516e-07 -5.2917395e-08 -3010.3017 0 Loop time of 2.14379 on 1 procs for 829 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 = -3010.29329542 -3010.30174828 -3010.30174828 Force two-norm initial, final = 6.38216 1.44281e-10 Force max component initial, final = 6.12628 9.97356e-11 Final line search alpha, max atom move = 1 9.97356e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6425 | 1.6425 | 1.6425 | 0.0 | 76.62 Neigh | 0.26395 | 0.26395 | 0.26395 | 0.0 | 12.31 Comm | 0.099335 | 0.099335 | 0.099335 | 0.0 | 4.63 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.04 Other | | 0.1369 | | | 6.39 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: 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 = 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 : 1180686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180686 -3010.8417 -3010.8417 -3163.5617 806.55779 -80.527374 -10216.715 -3010.8417 0 1180700 -3010.8594 -3010.8594 -765.05022 2119.2536 -3878.7539 -535.6504 -3010.8594 0 1180800 -3010.8634 -3010.8634 80.161013 217.90621 120.81701 -98.240178 -3010.8634 0 1180900 -3010.8635 -3010.8635 -0.97997581 -3.4122556 -3.445386 3.9177142 -3010.8635 0 1181000 -3010.8635 -3010.8635 2.6278273 -7.9070438 0.66207101 15.128455 -3010.8635 0 1181100 -3010.8635 -3010.8635 -0.51294997 -0.85503654 0.43749468 -1.121308 -3010.8635 0 1181200 -3010.8635 -3010.8635 0.91292957 1.3476519 -0.099120355 1.4902572 -3010.8635 0 1181300 -3010.8635 -3010.8635 0.34198011 0.25545275 0.035002678 0.73548491 -3010.8635 0 1181400 -3010.8635 -3010.8635 -0.17183401 2.2225438 -1.6567606 -1.0812852 -3010.8635 0 1181500 -3010.8635 -3010.8635 -0.047526153 0.13722062 -0.10782905 -0.17197003 -3010.8635 0 1181600 -3010.8635 -3010.8635 2.8232205e-05 0.000260067 2.0496744e-05 -0.00019586713 -3010.8635 0 1181700 -3010.8635 -3010.8635 1.870806e-06 1.7026223e-08 1.7137416e-06 3.8816503e-06 -3010.8635 0 1181800 -3010.8635 -3010.8635 3.7888828e-07 1.9572576e-07 4.044601e-07 5.3647897e-07 -3010.8635 0 1181882 -3010.8635 -3010.8635 5.4644191e-08 2.051429e-07 4.9001133e-08 -9.0211463e-08 -3010.8635 0 Loop time of 2.80018 on 1 procs for 1196 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 = -3010.8416854 -3010.86347562 -3010.86347562 Force two-norm initial, final = 10.1367 2.22077e-10 Force max component initial, final = 9.73634 1.95458e-10 Final line search alpha, max atom move = 1 1.95458e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1017 | 2.1017 | 2.1017 | 0.0 | 75.06 Neigh | 0.265 | 0.265 | 0.265 | 0.0 | 9.46 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 4.07 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.05 Other | | 0.3177 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 208 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181882 -3011.6077 -3011.6077 -4341.8772 1137.0546 -214.95857 -13947.728 -3011.6077 0 1181900 -3011.6428 -3011.6428 62.438951 -28.670363 447.53359 -231.54638 -3011.6428 0 1182000 -3011.649 -3011.649 193.95528 116.43698 232.63198 232.79689 -3011.649 0 1182100 -3011.6492 -3011.6492 18.755224 0.58057691 -51.497809 107.1829 -3011.6492 0 1182200 -3011.6492 -3011.6492 10.625971 16.69565 4.3128766 10.869385 -3011.6492 0 1182300 -3011.6492 -3011.6492 -0.38449419 -0.94793359 0.047161388 -0.25271036 -3011.6492 0 1182400 -3011.6492 -3011.6492 -0.18195867 0.33035033 -0.72921137 -0.14701497 -3011.6492 0 1182500 -3011.6492 -3011.6492 0.046094485 0.3144524 -0.28903081 0.11286186 -3011.6492 0 1182600 -3011.6492 -3011.6492 0.010101938 -0.050127669 0.02855006 0.051883422 -3011.6492 0 1182700 -3011.6492 -3011.6492 0.00026432469 0.00027946036 0.00028662157 0.00022689213 -3011.6492 0 1182800 -3011.6492 -3011.6492 3.5134646e-07 7.8927619e-07 2.5828828e-07 6.4749171e-09 -3011.6492 0 1182828 -3011.6492 -3011.6492 4.739219e-08 7.4132821e-08 3.5671214e-08 3.2372534e-08 -3011.6492 0 Loop time of 2.0101 on 1 procs for 946 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 = -3011.60769751 -3011.64915723 -3011.64915723 Force two-norm initial, final = 13.8442 1.31644e-10 Force max component initial, final = 13.2894 7.06143e-11 Final line search alpha, max atom move = 1 7.06143e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5115 | 1.5115 | 1.5115 | 0.0 | 75.20 Neigh | 0.25955 | 0.25955 | 0.25955 | 0.0 | 12.91 Comm | 0.080559 | 0.080559 | 0.080559 | 0.0 | 4.01 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.05 Other | | 0.1572 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 220 Dangerous builds = 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 : 1182828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182828 -3012.6021 -3012.6021 -5446.2846 1360.7451 -192.18306 -17507.416 -3012.6021 0 1182900 -3012.6676 -3012.6676 -52.885319 95.45677 356.05254 -610.16527 -3012.6676 0 1183000 -3012.6693 -3012.6693 3.8892234 4.5902774 9.4069063 -2.3295136 -3012.6693 0 1183100 -3012.6694 -3012.6694 67.829661 98.713483 64.210801 40.564699 -3012.6694 0 1183200 -3012.6694 -3012.6694 -8.2157846 -11.427316 -7.3205958 -5.8994421 -3012.6694 0 1183300 -3012.6694 -3012.6694 1.2011033 4.308416 0.22696845 -0.93207456 -3012.6694 0 1183400 -3012.6694 -3012.6694 2.1828256 3.2324328 2.6794863 0.63655767 -3012.6694 0 1183500 -3012.6694 -3012.6694 -0.024617359 -0.0017310415 -0.051572412 -0.020548623 -3012.6694 0 1183600 -3012.6694 -3012.6694 0.15231536 0.20085047 0.1080509 0.1480447 -3012.6694 0 1183672 -3012.6694 -3012.6694 -0.00028427192 -0.00047629212 -0.00032021023 -5.6313414e-05 -3012.6694 0 Loop time of 1.98673 on 1 procs for 844 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 = -3012.60209315 -3012.66936653 -3012.66936653 Force two-norm initial, final = 17.3823 1.14879e-06 Force max component initial, final = 16.6768 4.53534e-07 Final line search alpha, max atom move = 1 4.53534e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4449 | 1.4449 | 1.4449 | 0.0 | 72.73 Neigh | 0.2895 | 0.2895 | 0.2895 | 0.0 | 14.57 Comm | 0.084626 | 0.084626 | 0.084626 | 0.0 | 4.26 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.05 Other | | 0.1664 | | | 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: 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 = 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 : 1183672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183672 -3013.8356 -3013.8356 -6730.7487 1311.1318 -286.43105 -21216.947 -3013.8356 0 1183700 -3013.927 -3013.927 -3810.5186 -4722.2684 -2651.8595 -4057.4278 -3013.927 0 1183800 -3013.9357 -3013.9357 35.049485 -72.209631 5.4690029 171.88908 -3013.9357 0 1183900 -3013.9358 -3013.9358 5.4428344 9.1786613 1.5547853 5.5950566 -3013.9358 0 1184000 -3013.9358 -3013.9358 -4.510093 0.77943778 -16.526753 2.2170367 -3013.9358 0 1184100 -3013.9358 -3013.9358 -1.7772461 -3.8484209 0.54753217 -2.0308497 -3013.9358 0 1184200 -3013.9358 -3013.9358 1.010474 2.7586802 0.23939339 0.033348515 -3013.9358 0 1184300 -3013.9358 -3013.9358 0.98081711 0.63379284 1.5795059 0.72915256 -3013.9358 0 1184400 -3013.9358 -3013.9358 -0.002170252 0.024074986 0.0041603472 -0.034746089 -3013.9358 0 1184500 -3013.9358 -3013.9358 0.0022914824 -0.00054511693 0.000951341 0.0064682231 -3013.9358 0 1184600 -3013.9358 -3013.9358 5.6929529e-07 1.1886605e-06 -3.4318816e-07 8.6241356e-07 -3013.9358 0 1184700 -3013.9358 -3013.9358 5.5581107e-07 4.6525027e-07 7.9693789e-07 4.0524505e-07 -3013.9358 0 1184797 -3013.9358 -3013.9358 -3.0843616e-08 2.4029312e-08 -3.3690192e-08 -8.2869969e-08 -3013.9358 0 Loop time of 3.04365 on 1 procs for 1125 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 = -3013.83564593 -3013.93584379 -3013.93584379 Force two-norm initial, final = 21.041 1.15888e-10 Force max component initial, final = 20.2038 7.89128e-11 Final line search alpha, max atom move = 1 7.89128e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2199 | 2.2199 | 2.2199 | 0.0 | 72.93 Neigh | 0.38462 | 0.38462 | 0.38462 | 0.0 | 12.64 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 3.56 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.05 Other | | 0.3291 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1184797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184797 -3015.3193 -3015.3193 -7877.55 1279.2036 -239.35766 -24672.496 -3015.3193 0 1184800 -3015.34 -3015.34 919.52416 -15026.339 -9127.8228 26912.735 -3015.34 0 1184900 -3015.457 -3015.457 -54.405845 129.17952 49.448618 -341.84567 -3015.457 0 1185000 -3015.4581 -3015.4581 -23.574167 17.515604 -12.604562 -75.633542 -3015.4581 0 1185100 -3015.4582 -3015.4582 11.535875 -0.94843735 13.306829 22.249235 -3015.4582 0 1185200 -3015.4582 -3015.4582 -0.95674923 -0.38320621 2.3750386 -4.8620801 -3015.4582 0 1185300 -3015.4582 -3015.4582 0.24570734 0.23143009 0.39623148 0.10946046 -3015.4582 0 1185400 -3015.4582 -3015.4582 0.33942556 0.15504316 0.97177373 -0.1085402 -3015.4582 0 1185500 -3015.4582 -3015.4582 0.001016226 0.0090857447 -0.0099258353 0.0038887686 -3015.4582 0 1185600 -3015.4582 -3015.4582 2.714821e-05 0.00046611503 -0.00020337231 -0.00018129809 -3015.4582 0 1185614 -3015.4582 -3015.4582 5.0842952e-06 -9.6262037e-05 5.0046592e-05 6.1468331e-05 -3015.4582 0 Loop time of 2.58135 on 1 procs for 817 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 = -3015.31933391 -3015.45816347 -3015.45816347 Force two-norm initial, final = 24.4625 1.26215e-07 Force max component initial, final = 23.4851 9.15817e-08 Final line search alpha, max atom move = 1 9.15817e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7486 | 1.7486 | 1.7486 | 0.0 | 67.74 Neigh | 0.53081 | 0.53081 | 0.53081 | 0.0 | 20.56 Comm | 0.078742 | 0.078742 | 0.078742 | 0.0 | 3.05 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.04 Other | | 0.222 | | | 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: 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 : 1185614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185614 -3017.0592 -3017.0592 -9064.0745 964.11595 -227.98768 -27928.352 -3017.0592 0 1185700 -3017.2375 -3017.2375 -606.98172 4017.9842 -3093.5141 -2745.4152 -3017.2375 0 1185800 -3017.241 -3017.241 -3.9700311 -17.887307 7.0287459 -1.0515317 -3017.241 0 1185900 -3017.2411 -3017.2411 -3.8736095 -1.9953274 -4.1824451 -5.443056 -3017.2411 0 1186000 -3017.2411 -3017.2411 -3.2920877 4.7610175 -2.9451458 -11.692135 -3017.2411 0 1186100 -3017.2411 -3017.2411 1.5339025 2.8859427 1.0440002 0.67176474 -3017.2411 0 1186200 -3017.2411 -3017.2411 -0.1589806 -0.076417189 -0.25222008 -0.14830454 -3017.2411 0 1186300 -3017.2411 -3017.2411 -0.0014954757 -0.0024107092 0.00015426387 -0.0022299817 -3017.2411 0 1186400 -3017.2411 -3017.2411 -2.366886e-07 -4.0483678e-06 2.4925151e-06 8.4578693e-07 -3017.2411 0 1186453 -3017.2411 -3017.2411 3.8998688e-08 2.0557599e-08 1.8500867e-08 7.7937598e-08 -3017.2411 0 Loop time of 3.18112 on 1 procs for 839 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 = -3017.05916127 -3017.24111871 -3017.24111871 Force two-norm initial, final = 27.6811 1.69576e-10 Force max component initial, final = 26.572 7.41535e-11 Final line search alpha, max atom move = 1 7.41535e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2268 | 2.2268 | 2.2268 | 0.0 | 70.00 Neigh | 0.56951 | 0.56951 | 0.56951 | 0.0 | 17.90 Comm | 0.15524 | 0.15524 | 0.15524 | 0.0 | 4.88 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.03 Other | | 0.2285 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 250 Dangerous builds = 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 : 1186453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186453 -3019.0518 -3019.0518 -9978.9161 684.47657 33.511955 -30654.737 -3019.0518 0 1186500 -3019.2674 -3019.2674 80.156763 -522.04616 288.15482 474.36163 -3019.2674 0 1186600 -3019.276 -3019.276 92.310073 118.70479 55.096678 103.12876 -3019.276 0 1186700 -3019.2764 -3019.2764 16.485752 -8.6882552 4.374417 53.771093 -3019.2764 0 1186800 -3019.2764 -3019.2764 -4.7557798 -5.1505863 -3.9322114 -5.1845418 -3019.2764 0 1186900 -3019.2764 -3019.2764 4.9778786 6.2041961 4.490087 4.2393528 -3019.2764 0 1187000 -3019.2764 -3019.2764 0.26667461 -1.4354376 1.3031595 0.93230192 -3019.2764 0 1187100 -3019.2764 -3019.2764 0.61697588 -1.7963795 1.1422297 2.5050775 -3019.2764 0 1187200 -3019.2764 -3019.2764 -0.33121778 -0.33955747 -0.12975136 -0.52434452 -3019.2764 0 1187300 -3019.2764 -3019.2764 -0.20278032 -0.14039209 -0.31335 -0.15459888 -3019.2764 0 1187400 -3019.2764 -3019.2764 0.085289157 -0.090680135 0.13316211 0.2133855 -3019.2764 0 1187500 -3019.2764 -3019.2764 0.0068497531 0.038953027 0.0086484757 -0.027052243 -3019.2764 0 1187600 -3019.2764 -3019.2764 3.997188e-05 -0.00017139337 0.00024873556 4.2573449e-05 -3019.2764 0 1187700 -3019.2764 -3019.2764 2.2085516e-06 2.086341e-06 2.4693054e-06 2.0700086e-06 -3019.2764 0 1187800 -3019.2764 -3019.2764 3.0453954e-07 2.9655641e-07 3.8180787e-07 2.3525434e-07 -3019.2764 0 1187836 -3019.2764 -3019.2764 -2.019176e-07 2.4672716e-06 3.9795225e-07 -3.4709767e-06 -3019.2764 0 Loop time of 3.54602 on 1 procs for 1383 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 = -3019.05183493 -3019.27639182 -3019.27639182 Force two-norm initial, final = 30.3922 4.16543e-09 Force max component initial, final = 29.1506 3.30078e-09 Final line search alpha, max atom move = 1 3.30078e-09 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4514 | 2.4514 | 2.4514 | 0.0 | 69.13 Neigh | 0.56641 | 0.56641 | 0.56641 | 0.0 | 15.97 Comm | 0.18743 | 0.18743 | 0.18743 | 0.0 | 5.29 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.01 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.04 Other | | 0.3389 | | | 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: 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 = 332 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 : 1187836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187836 -3021.2605 -3021.2605 -10951.157 -167.9015 101.0727 -32786.644 -3021.2605 0 1187900 -3021.5143 -3021.5143 125.85184 122.71076 -554.46163 809.30637 -3021.5143 0 1188000 -3021.5229 -3021.5229 -66.088654 -96.650733 -69.656535 -31.958692 -3021.5229 0 1188100 -3021.5229 -3021.5229 -19.675769 33.318567 -53.676259 -38.669614 -3021.5229 0 1188200 -3021.5229 -3021.5229 -59.548964 -67.541446 -118.78683 7.6813883 -3021.5229 0 1188300 -3021.5229 -3021.5229 3.7738528 4.0417886 -6.3651057 13.644876 -3021.5229 0 1188400 -3021.5229 -3021.5229 0.37269223 0.086272549 1.1102486 -0.0784445 -3021.5229 0 1188500 -3021.5229 -3021.5229 -0.012715553 -0.0073290267 -0.044099801 0.013282167 -3021.5229 0 1188600 -3021.5229 -3021.5229 0.00034092018 0.0074913783 0.0013166856 -0.0077853033 -3021.5229 0 1188700 -3021.5229 -3021.5229 4.1588495e-05 0.00015629431 -8.7638295e-05 5.6109467e-05 -3021.5229 0 1188800 -3021.5229 -3021.5229 5.2293101e-07 9.1983826e-07 4.276189e-07 2.2133587e-07 -3021.5229 0 1188858 -3021.5229 -3021.5229 -1.4310253e-07 2.4172921e-08 -1.2166861e-07 -3.318119e-07 -3021.5229 0 Loop time of 2.26742 on 1 procs for 1022 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 = -3021.26048467 -3021.52293775 -3021.52293775 Force two-norm initial, final = 32.5098 3.41234e-10 Force max component initial, final = 31.1604 3.1537e-10 Final line search alpha, max atom move = 1 3.1537e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6056 | 1.6056 | 1.6056 | 0.0 | 70.81 Neigh | 0.37216 | 0.37216 | 0.37216 | 0.0 | 16.41 Comm | 0.078646 | 0.078646 | 0.078646 | 0.0 | 3.47 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.05 Other | | 0.2096 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 268 Dangerous builds = 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 : 1188858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188858 -3023.6112 -3023.6112 -11294.152 -1186.3404 661.51306 -33357.629 -3023.6112 0 1188900 -3023.8713 -3023.8713 -2675.2505 -1938.2396 -5870.5772 -216.93483 -3023.8713 0 1189000 -3023.8883 -3023.8883 -88.762342 -98.699954 -176.10897 8.5218944 -3023.8883 0 1189100 -3023.8889 -3023.8889 -13.145631 -16.105328 -17.10093 -6.2306355 -3023.8889 0 1189200 -3023.8889 -3023.8889 1.5454535 0.95609605 2.0972086 1.5830559 -3023.8889 0 1189300 -3023.8889 -3023.8889 -2.1028992 -2.1372489 7.2423499 -11.413799 -3023.8889 0 1189400 -3023.8889 -3023.8889 0.48026983 0.45534546 0.87991287 0.10555116 -3023.8889 0 1189500 -3023.8889 -3023.8889 0.017899956 -0.013810725 0.036714448 0.030796145 -3023.8889 0 1189600 -3023.8889 -3023.8889 -0.033089176 -0.029743672 0.039122983 -0.10864684 -3023.8889 0 1189700 -3023.8889 -3023.8889 -0.00037405558 -0.00047297731 -0.00034570728 -0.00030348214 -3023.8889 0 1189800 -3023.8889 -3023.8889 6.5030385e-07 9.4722198e-07 4.4984977e-06 -3.4948081e-06 -3023.8889 0 1189881 -3023.8889 -3023.8889 6.3162265e-09 -2.1353319e-09 3.3606037e-08 -1.2522025e-08 -3023.8889 0 Loop time of 2.75132 on 1 procs for 1023 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 = -3023.61121901 -3023.88893027 -3023.88893027 Force two-norm initial, final = 33.1336 6.23935e-11 Force max component initial, final = 31.6841 3.19025e-11 Final line search alpha, max atom move = 1 3.19025e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9501 | 1.9501 | 1.9501 | 0.0 | 70.88 Neigh | 0.42417 | 0.42417 | 0.42417 | 0.0 | 15.42 Comm | 0.12562 | 0.12562 | 0.12562 | 0.0 | 4.57 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.04 Other | | 0.25 | | | 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: 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 = 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 : 1189881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189881 -3025.9514 -3025.9514 -11017.653 -2537.848 1411.8956 -31927.007 -3025.9514 0 1189900 -3026.1765 -3026.1765 1057.6963 1672.0435 2248.8282 -747.78289 -3026.1765 0 1190000 -3026.2099 -3026.2099 170.29528 161.78147 170.26086 178.84351 -3026.2099 0 1190100 -3026.2104 -3026.2104 28.224705 106.60744 -3.607717 -18.325607 -3026.2104 0 1190200 -3026.2104 -3026.2104 2.077111 10.196202 -50.117316 46.152446 -3026.2104 0 1190300 -3026.2104 -3026.2104 -0.28947576 -0.71656521 -0.43894411 0.28708204 -3026.2104 0 1190400 -3026.2104 -3026.2104 0.24542094 0.041170849 0.086127851 0.60896412 -3026.2104 0 1190500 -3026.2104 -3026.2104 0.076298986 0.11039493 0.071039308 0.047462717 -3026.2104 0 1190600 -3026.2104 -3026.2104 0.0013851482 0.0015613493 0.0017367405 0.00085735483 -3026.2104 0 1190700 -3026.2104 -3026.2104 -1.0746057e-06 9.0282165e-07 -3.2212699e-06 -9.0536887e-07 -3026.2104 0 1190741 -3026.2104 -3026.2104 1.5600359e-08 1.6290257e-08 4.2476535e-08 -1.1965714e-08 -3026.2104 0 Loop time of 2.1235 on 1 procs for 860 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 = -3025.9513532 -3026.21040819 -3026.21040819 Force two-norm initial, final = 31.8357 8.51796e-11 Force max component initial, final = 30.3072 4.02995e-11 Final line search alpha, max atom move = 1 4.02995e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5829 | 1.5829 | 1.5829 | 0.0 | 74.54 Neigh | 0.31129 | 0.31129 | 0.31129 | 0.0 | 14.66 Comm | 0.065188 | 0.065188 | 0.065188 | 0.0 | 3.07 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.1628 | | | 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: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 219 Dangerous builds = 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 : 1190741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190741 -3028.0469 -3028.0469 -9761.1706 -4180.4573 2612.314 -27715.368 -3028.0469 0 1190800 -3028.2359 -3028.2359 433.88711 -1502.764 1828.6946 975.73068 -3028.2359 0 1190900 -3028.2408 -3028.2408 3.0341693 20.758986 68.189022 -79.8455 -3028.2408 0 1191000 -3028.2409 -3028.2409 -10.436944 -25.422808 -0.03509984 -5.8529257 -3028.2409 0 1191100 -3028.2409 -3028.2409 -16.802576 -37.258985 -31.483284 18.334541 -3028.2409 0 1191200 -3028.2409 -3028.2409 -2.503462 -1.4845661 -1.9421985 -4.0836215 -3028.2409 0 1191300 -3028.2409 -3028.2409 -0.071843904 -2.4987384 -1.2521379 3.5353447 -3028.2409 0 1191400 -3028.2409 -3028.2409 0.32029407 -0.16138014 0.62868912 0.49357324 -3028.2409 0 1191494 -3028.2409 -3028.2409 0.41523715 1.0439767 0.57128543 -0.36955071 -3028.2409 0 Loop time of 2.46717 on 1 procs for 753 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 = -3028.04688542 -3028.24089466 -3028.24089466 Force two-norm initial, final = 27.9388 0.00118327 Force max component initial, final = 26.2946 0.000989954 Final line search alpha, max atom move = 1 0.000989954 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.552 | 1.552 | 1.552 | 0.0 | 62.91 Neigh | 0.64437 | 0.64437 | 0.64437 | 0.0 | 26.12 Comm | 0.094228 | 0.094228 | 0.094228 | 0.0 | 3.82 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.04 Other | | 0.1755 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 303 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 : 1191494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191494 -3029.5936 -3029.5936 -6985.6849 -5596.9894 4250.8714 -19610.937 -3029.5936 0 1191500 -3029.6603 -3029.6603 -1429.4007 -1973.24 -2247.985 -66.977027 -3029.6603 0 1191600 -3029.6913 -3029.6913 59.128892 405.14048 -1197.2786 969.52477 -3029.6913 0 1191700 -3029.6917 -3029.6917 -48.580872 -22.016327 -64.255829 -59.470459 -3029.6917 0 1191800 -3029.6917 -3029.6917 4.8171021 2.53111 0.19565567 11.724541 -3029.6917 0 1191900 -3029.6917 -3029.6917 0.85132771 12.235234 5.2451116 -14.926362 -3029.6917 0 1191980 -3029.6917 -3029.6917 -0.2832654 -0.26749499 -0.53692111 -0.045380113 -3029.6917 0 Loop time of 1.31253 on 1 procs for 486 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 = -3029.59362129 -3029.6917029 -3029.6917029 Force two-norm initial, final = 20.6331 0.000782972 Force max component initial, final = 18.5971 0.000508934 Final line search alpha, max atom move = 1 0.000508934 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83808 | 0.83808 | 0.83808 | 0.0 | 63.85 Neigh | 0.32269 | 0.32269 | 0.32269 | 0.0 | 24.58 Comm | 0.048834 | 0.048834 | 0.048834 | 0.0 | 3.72 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.05 Other | | 0.1022 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 216 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191980 -3030.338 -3030.338 -3730.5952 -7140.2373 5666.89 -9718.4382 -3030.338 0 1192000 -3030.356 -3030.356 -188.79946 1320.6638 -1495.2461 -391.81613 -3030.356 0 1192100 -3030.3599 -3030.3599 99.282448 81.442572 119.90933 96.495444 -3030.3599 0 1192200 -3030.3602 -3030.3602 -8.7103943 10.074394 -22.571298 -13.634279 -3030.3602 0 1192300 -3030.3602 -3030.3602 -14.912754 -32.527146 5.1090986 -17.320214 -3030.3602 0 1192400 -3030.3602 -3030.3602 -0.33432134 0.96482459 -0.27428674 -1.6935019 -3030.3602 0 1192428 -3030.3602 -3030.3602 -1.0256419 -1.7040276 -0.91684121 -0.45605702 -3030.3602 0 Loop time of 1.5484 on 1 procs for 448 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 = -3030.33800164 -3030.36017936 -3030.36017936 Force two-norm initial, final = 12.9399 0.00236455 Force max component initial, final = 9.21309 0.00161543 Final line search alpha, max atom move = 1 0.00161543 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86657 | 0.86657 | 0.86657 | 0.0 | 55.97 Neigh | 0.50042 | 0.50042 | 0.50042 | 0.0 | 32.32 Comm | 0.066052 | 0.066052 | 0.066052 | 0.0 | 4.27 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.04 Other | | 0.1146 | | | 7.40 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: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 258 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192428 -3030.2333 -3030.2333 640.58699 -7172.7939 7065.8432 2028.7117 -3030.2333 0 1192500 -3030.2357 -3030.2357 53.23821 160.19475 87.376243 -87.856361 -3030.2357 0 1192600 -3030.2357 -3030.2357 -6.7074224 -28.547137 -4.8828963 13.307766 -3030.2357 0 1192700 -3030.2357 -3030.2357 -0.11840522 0.92562185 0.66460134 -1.9454389 -3030.2357 0 1192800 -3030.2357 -3030.2357 -0.0065775542 -0.025751481 0.020452319 -0.014433501 -3030.2357 0 1192900 -3030.2357 -3030.2357 -0.023262288 -0.063024195 -0.016046331 0.0092836618 -3030.2357 0 1193000 -3030.2357 -3030.2357 -8.1342485e-05 0.00030960355 -5.338328e-06 -0.00054829268 -3030.2357 0 1193100 -3030.2357 -3030.2357 2.0982972e-05 4.578852e-05 1.1488702e-05 5.6716928e-06 -3030.2357 0 1193200 -3030.2357 -3030.2357 3.9493789e-07 1.5570434e-07 4.7349359e-07 5.5561574e-07 -3030.2357 0 1193272 -3030.2357 -3030.2357 -5.7486879e-08 -7.693166e-08 -1.2190206e-07 2.6373087e-08 -3030.2357 0 Loop time of 2.03052 on 1 procs for 844 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 = -3030.23326468 -3030.23567267 -3030.23567267 Force two-norm initial, final = 9.75453 1.47158e-10 Force max component initial, final = 6.79877 1.15524e-10 Final line search alpha, max atom move = 1 1.15524e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6351 | 1.6351 | 1.6351 | 0.0 | 80.53 Neigh | 0.15031 | 0.15031 | 0.15031 | 0.0 | 7.40 Comm | 0.064356 | 0.064356 | 0.064356 | 0.0 | 3.17 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.05 Other | | 0.1794 | | | 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: 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 = 103 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193272 -3029.4756 -3029.4756 3888.164 -6980.0525 7619.4928 11025.052 -3029.4756 0 1193300 -3029.5014 -3029.5014 -1831.2272 -658.52191 -3859.9808 -975.17877 -3029.5014 0 1193400 -3029.5041 -3029.5041 78.597858 26.734716 162.76878 46.290073 -3029.5041 0 1193500 -3029.5041 -3029.5041 0.36354926 7.7196181 -2.120397 -4.5085733 -3029.5041 0 1193600 -3029.5041 -3029.5041 -4.5463229 0.059115986 -4.6435398 -9.0545448 -3029.5041 0 1193700 -3029.5041 -3029.5041 -0.088839839 -2.5773881 2.5834821 -0.27261353 -3029.5041 0 1193800 -3029.5041 -3029.5041 0.17198062 0.33589325 5.3033577e-05 0.17999556 -3029.5041 0 1193828 -3029.5041 -3029.5041 -0.019197996 -0.06670714 0.0078746735 0.0012384784 -3029.5041 0 Loop time of 1.6695 on 1 procs for 556 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 = -3029.47555209 -3029.50414977 -3029.50414977 Force two-norm initial, final = 14.7142 8.31349e-05 Force max component initial, final = 10.4504 6.32548e-05 Final line search alpha, max atom move = 1 6.32548e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 68.50 Neigh | 0.30899 | 0.30899 | 0.30899 | 0.0 | 18.51 Comm | 0.080699 | 0.080699 | 0.080699 | 0.0 | 4.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.04 Other | | 0.1354 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1193828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193828 -3028.3722 -3028.3722 5944.45 -6180.396 7509.0207 16504.725 -3028.3722 0 1193900 -3028.4305 -3028.4305 -1081.0174 -1508.0595 -822.11228 -912.88044 -3028.4305 0 1194000 -3028.4318 -3028.4318 -10.409775 -30.936042 -5.7072586 5.4139747 -3028.4318 0 1194100 -3028.4318 -3028.4318 -60.778003 -11.525622 -95.075696 -75.732692 -3028.4318 0 1194200 -3028.4318 -3028.4318 2.4755435 3.4688234 5.7099546 -1.7521477 -3028.4318 0 1194300 -3028.4318 -3028.4318 0.024902451 -0.51089785 -0.13540677 0.72101198 -3028.4318 0 1194400 -3028.4318 -3028.4318 -0.079623227 0.073784974 -0.13475932 -0.17789533 -3028.4318 0 1194439 -3028.4318 -3028.4318 -0.00058116812 0.00033579119 -0.045790331 0.043711035 -3028.4318 0 Loop time of 1.66967 on 1 procs for 611 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 = -3028.37215639 -3028.43181816 -3028.43181816 Force two-norm initial, final = 18.8348 6.7363e-05 Force max component initial, final = 15.6469 4.34147e-05 Final line search alpha, max atom move = 1 4.34147e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1151 | 1.1151 | 1.1151 | 0.0 | 66.79 Neigh | 0.32707 | 0.32707 | 0.32707 | 0.0 | 19.59 Comm | 0.068698 | 0.068698 | 0.068698 | 0.0 | 4.11 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.04 Other | | 0.1579 | | | 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: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1194439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194439 -3027.1866 -3027.1866 6555.9124 -5263.8221 6706.1763 18225.383 -3027.1866 0 1194500 -3027.2559 -3027.2559 71.592284 358.21878 100.60553 -244.04746 -3027.2559 0 1194600 -3027.2578 -3027.2578 -162.49073 -135.67867 -118.3119 -233.48163 -3027.2578 0 1194700 -3027.2578 -3027.2578 40.054221 -11.999144 104.45716 27.704641 -3027.2578 0 1194800 -3027.2578 -3027.2578 -0.44194064 1.3988418 -2.0855277 -0.63913603 -3027.2578 0 1194900 -3027.2578 -3027.2578 0.84302676 -2.2900228 1.1279566 3.6911465 -3027.2578 0 1195000 -3027.2578 -3027.2578 -0.015575124 -0.0080389142 -0.002471489 -0.036214969 -3027.2578 0 1195013 -3027.2578 -3027.2578 -0.0020068682 0.012718537 0.0066861757 -0.025425318 -3027.2578 0 Loop time of 1.50677 on 1 procs for 574 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 = -3027.18655967 -3027.25782303 -3027.25782303 Force two-norm initial, final = 19.8552 4.75555e-05 Force max component initial, final = 17.2822 2.41082e-05 Final line search alpha, max atom move = 1 2.41082e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 68.42 Neigh | 0.27714 | 0.27714 | 0.27714 | 0.0 | 18.39 Comm | 0.056622 | 0.056622 | 0.056622 | 0.0 | 3.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.04 Other | | 0.1413 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 211 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195013 -3026.0836 -3026.0836 6277.2363 -4282.1235 5622.0464 17491.786 -3026.0836 0 1195100 -3026.1469 -3026.1469 -136.57384 56.439322 -294.701 -171.45985 -3026.1469 0 1195200 -3026.1475 -3026.1475 7.2011847 2.8139604 11.298061 7.491533 -3026.1475 0 1195300 -3026.1475 -3026.1475 19.674381 12.868565 33.526758 12.627821 -3026.1475 0 1195400 -3026.1475 -3026.1475 0.679276 -0.24637934 2.0372598 0.24694756 -3026.1475 0 1195500 -3026.1475 -3026.1475 -0.43691565 -0.49673241 0.43241206 -1.2464266 -3026.1475 0 1195600 -3026.1475 -3026.1475 -0.59732966 -0.28090552 -0.49474356 -1.0163399 -3026.1475 0 1195700 -3026.1475 -3026.1475 -0.022954761 -0.030985194 -0.021536345 -0.016342744 -3026.1475 0 1195800 -3026.1475 -3026.1475 0.0013635729 0.0003462337 0.0019383767 0.0018061084 -3026.1475 0 1195900 -3026.1475 -3026.1475 0.0077495851 0.0080179302 0.0076014279 0.0076293972 -3026.1475 0 1196000 -3026.1475 -3026.1475 0.00015113674 0.00013322722 9.4609601e-05 0.00022557341 -3026.1475 0 1196015 -3026.1475 -3026.1475 -2.0079335e-05 1.2352842e-06 -6.023941e-05 -1.2338797e-06 -3026.1475 0 Loop time of 1.92112 on 1 procs for 1002 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 = -3026.0836028 -3026.14753833 -3026.14753833 Force two-norm initial, final = 18.6349 3.7335e-07 Force max component initial, final = 16.591 7.67114e-08 Final line search alpha, max atom move = 1 7.67114e-08 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 75.43 Neigh | 0.20599 | 0.20599 | 0.20599 | 0.0 | 10.72 Comm | 0.07791 | 0.07791 | 0.07791 | 0.0 | 4.06 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.06 Other | | 0.1867 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1196015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196015 -3025.1531 -3025.1531 5321.9909 -3349.3293 4473.7173 14841.585 -3025.1531 0 1196100 -3025.1993 -3025.1993 158.86394 30.558622 205.12373 240.90948 -3025.1993 0 1196200 -3025.1995 -3025.1995 -5.0477926 -4.8402121 -9.8528322 -0.45033339 -3025.1995 0 1196300 -3025.1995 -3025.1995 5.6304158 4.0416106 28.842824 -15.993187 -3025.1995 0 1196400 -3025.1995 -3025.1995 0.79634566 1.4688632 1.0571372 -0.13696335 -3025.1995 0 1196463 -3025.1995 -3025.1995 0.69373261 0.80639991 0.92547336 0.34932455 -3025.1995 0 Loop time of 1.20198 on 1 procs for 448 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 = -3025.15313821 -3025.19954836 -3025.19954836 Force two-norm initial, final = 15.6812 0.00131125 Force max component initial, final = 14.081 0.000878207 Final line search alpha, max atom move = 1 0.000878207 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73412 | 0.73412 | 0.73412 | 0.0 | 61.08 Neigh | 0.28692 | 0.28692 | 0.28692 | 0.0 | 23.87 Comm | 0.094218 | 0.094218 | 0.094218 | 0.0 | 7.84 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.04 Other | | 0.08617 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 208 Dangerous builds = 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 : 1196463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196463 -3024.444 -3024.444 4161.1328 -2294.0386 3343.1427 11434.294 -3024.444 0 1196500 -3024.4699 -3024.4699 531.88356 1099.8359 1141.2626 -645.44785 -3024.4699 0 1196600 -3024.4716 -3024.4716 -102.58898 -80.084133 -60.466454 -167.21636 -3024.4716 0 1196700 -3024.4716 -3024.4716 3.6137471 4.8898864 3.6256766 2.3256784 -3024.4716 0 1196800 -3024.4716 -3024.4716 -5.5470648 -5.4752875 -0.92721361 -10.238693 -3024.4716 0 1196900 -3024.4716 -3024.4716 0.18452049 -0.61006202 0.49525902 0.66836447 -3024.4716 0 1197000 -3024.4716 -3024.4716 0.58583478 0.32803865 2.1206851 -0.69121941 -3024.4716 0 1197100 -3024.4716 -3024.4716 0.25757496 0.24864284 -0.080526552 0.60460861 -3024.4716 0 1197185 -3024.4716 -3024.4716 -0.27609044 -1.2762221 0.14610085 0.30184993 -3024.4716 0 Loop time of 2.16112 on 1 procs for 722 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 = -3024.44401427 -3024.47164617 -3024.47164617 Force two-norm initial, final = 11.9986 0.00126066 Force max component initial, final = 10.8508 0.00121136 Final line search alpha, max atom move = 1 0.00121136 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6388 | 1.6388 | 1.6388 | 0.0 | 75.83 Neigh | 0.23435 | 0.23435 | 0.23435 | 0.0 | 10.84 Comm | 0.061176 | 0.061176 | 0.061176 | 0.0 | 2.83 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.2258 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1197185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197185 -3023.9788 -3023.9788 2581.3842 -1800.0951 2076.9175 7467.3301 -3023.9788 0 1197200 -3023.9885 -3023.9885 -1385.1582 -2098.357 -1337.419 -719.69864 -3023.9885 0 1197300 -3023.9907 -3023.9907 1.6336319 37.745682 -9.1235919 -23.721194 -3023.9907 0 1197400 -3023.9907 -3023.9907 1.4054588 5.3291253 10.745409 -11.858158 -3023.9907 0 1197500 -3023.9907 -3023.9907 -0.64985555 -0.78685491 -1.1490881 -0.013623635 -3023.9907 0 1197570 -3023.9907 -3023.9907 0.62124846 0.16575881 0.72704068 0.97094588 -3023.9907 0 Loop time of 1.25723 on 1 procs for 385 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 = -3023.97876135 -3023.99073934 -3023.99073934 Force two-norm initial, final = 7.86844 0.00139829 Force max component initial, final = 7.08752 0.000921544 Final line search alpha, max atom move = 1 0.000921544 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73931 | 0.73931 | 0.73931 | 0.0 | 58.80 Neigh | 0.35072 | 0.35072 | 0.35072 | 0.0 | 27.90 Comm | 0.055582 | 0.055582 | 0.055582 | 0.0 | 4.42 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.04 Other | | 0.111 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 188 Dangerous builds = 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 : 1197570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197570 -3023.7692 -3023.7692 1276.5156 -589.49232 955.42727 3463.612 -3023.7692 0 1197600 -3023.7716 -3023.7716 20.350489 29.345762 36.685643 -4.9799397 -3023.7716 0 1197700 -3023.7718 -3023.7718 -16.259621 -14.208498 -13.590667 -20.979698 -3023.7718 0 1197800 -3023.7718 -3023.7718 -8.9028938 -18.874982 -5.2177466 -2.6159532 -3023.7718 0 1197900 -3023.7718 -3023.7718 -0.61300172 3.2271725 3.2996517 -8.3658294 -3023.7718 0 1198000 -3023.7718 -3023.7718 0.16734518 0.59907728 -0.022023118 -0.07501861 -3023.7718 0 1198100 -3023.7718 -3023.7718 -0.0021376804 -0.035002645 -0.11291534 0.14150494 -3023.7718 0 1198200 -3023.7718 -3023.7718 0.0058305457 0.0081091924 0.0054586312 0.0039238135 -3023.7718 0 1198300 -3023.7718 -3023.7718 -0.00031784514 -0.00049050759 -0.00021331158 -0.00024971624 -3023.7718 0 1198400 -3023.7718 -3023.7718 -4.4904408e-07 -8.4850441e-08 1.5521048e-06 -2.8143866e-06 -3023.7718 0 1198461 -3023.7718 -3023.7718 -1.8615869e-07 -3.4404854e-07 -8.5549536e-08 -1.28878e-07 -3023.7718 0 Loop time of 2.35771 on 1 procs for 891 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 = -3023.76917946 -3023.771763 -3023.771763 Force two-norm initial, final = 3.60181 3.91557e-10 Force max component initial, final = 3.28782 3.26608e-10 Final line search alpha, max atom move = 1 3.26608e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8425 | 1.8425 | 1.8425 | 0.0 | 78.15 Neigh | 0.21443 | 0.21443 | 0.21443 | 0.0 | 9.09 Comm | 0.10982 | 0.10982 | 0.10982 | 0.0 | 4.66 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.05 Other | | 0.1896 | | | 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 150 Dangerous builds = 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 : 1198461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198461 -3023.8167 -3023.8167 -102.18824 180.04216 24.989482 -511.59637 -3023.8167 0 1198500 -3023.8168 -3023.8168 -12.971083 -29.471133 3.7567208 -13.198838 -3023.8168 0 1198600 -3023.8168 -3023.8168 0.16724007 0.25283226 0.063323108 0.18556485 -3023.8168 0 1198700 -3023.8168 -3023.8168 0.36318604 0.70704115 -0.17509929 0.55761626 -3023.8168 0 1198800 -3023.8168 -3023.8168 -0.008132496 -0.015431167 0.040950938 -0.049917259 -3023.8168 0 1198900 -3023.8168 -3023.8168 -5.6167866e-06 0.0001523656 -9.0817875e-05 -7.8398088e-05 -3023.8168 0 1198990 -3023.8168 -3023.8168 -8.0824765e-07 -1.2602694e-06 -4.5581547e-07 -7.0865814e-07 -3023.8168 0 Loop time of 1.15979 on 1 procs for 529 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 = -3023.8167174 -3023.81679272 -3023.81679272 Force two-norm initial, final = 0.545658 1.8104e-09 Force max component initial, final = 0.485658 1.19636e-09 Final line search alpha, max atom move = 1 1.19636e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88313 | 0.88313 | 0.88313 | 0.0 | 76.15 Neigh | 0.13507 | 0.13507 | 0.13507 | 0.0 | 11.65 Comm | 0.034796 | 0.034796 | 0.034796 | 0.0 | 3.00 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.106 | | | 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: 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 = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198990 -3024.1224 -3024.1224 -1752.9697 829.40442 -1327.3608 -4760.9528 -3024.1224 0 1199000 -3024.126 -3024.126 -3393.1076 -2093.6611 -3797.4449 -4288.2167 -3024.126 0 1199100 -3024.1272 -3024.1272 14.977246 -16.019113 7.8327775 53.118073 -3024.1272 0 1199200 -3024.1272 -3024.1272 32.819667 9.5426515 92.561171 -3.6448231 -3024.1272 0 1199300 -3024.1272 -3024.1272 1.7155668 1.9394363 2.1660133 1.0412508 -3024.1272 0 1199400 -3024.1272 -3024.1272 -5.5751311 -6.1599518 -5.8827216 -4.6827197 -3024.1272 0 1199500 -3024.1272 -3024.1272 0.00010448016 0.0094067154 0.0032322481 -0.012325523 -3024.1272 0 1199600 -3024.1272 -3024.1272 -0.00056990345 -0.00037962742 -0.00064984409 -0.00068023884 -3024.1272 0 1199700 -3024.1272 -3024.1272 -1.6494089e-05 -1.9693066e-05 -1.8663982e-05 -1.1125218e-05 -3024.1272 0 1199800 -3024.1272 -3024.1272 1.5486206e-06 2.0287054e-06 4.2573775e-07 2.1914186e-06 -3024.1272 0 1199849 -3024.1272 -3024.1272 2.2850803e-09 1.0264074e-08 2.4480021e-08 -2.7888854e-08 -3024.1272 0 Loop time of 1.86146 on 1 procs for 859 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 = -3024.12240189 -3024.12724112 -3024.12724112 Force two-norm initial, final = 4.94566 6.91e-11 Force max component initial, final = 4.51954 2.64749e-11 Final line search alpha, max atom move = 1 2.64749e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4231 | 1.4231 | 1.4231 | 0.0 | 76.45 Neigh | 0.20166 | 0.20166 | 0.20166 | 0.0 | 10.83 Comm | 0.06203 | 0.06203 | 0.06203 | 0.0 | 3.33 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.05 Other | | 0.1734 | | | 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: 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 = 167 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199849 -3024.6803 -3024.6803 -2910.5477 1927.1245 -2334.2976 -8324.4699 -3024.6803 0 1199900 -3024.6952 -3024.6952 -931.40572 -1362.7438 -786.55162 -644.92175 -3024.6952 0 1200000 -3024.696 -3024.696 12.793072 176.89194 -73.54565 -64.967068 -3024.696 0 1200100 -3024.696 -3024.696 11.431382 13.512917 8.2008881 12.580342 -3024.696 0 1200200 -3024.696 -3024.696 -0.43718977 -1.0063467 -0.24478264 -0.060439949 -3024.696 0 1200294 -3024.696 -3024.696 -0.23232045 -0.25403435 -0.13035378 -0.31257322 -3024.696 0 Loop time of 1.20917 on 1 procs for 445 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 = -3024.68030278 -3024.696048 -3024.696048 Force two-norm initial, final = 8.7552 0.000510259 Force max component initial, final = 7.90174 0.000296706 Final line search alpha, max atom move = 1 0.000296706 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75477 | 0.75477 | 0.75477 | 0.0 | 62.42 Neigh | 0.30479 | 0.30479 | 0.30479 | 0.0 | 25.21 Comm | 0.053167 | 0.053167 | 0.053167 | 0.0 | 4.40 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.0958 | | | 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: 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 = 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 : 1200294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200294 -3025.4734 -3025.4734 -4188.0732 2529.6843 -3387.867 -11706.037 -3025.4734 0 1200300 -3025.495 -3025.495 -1158.6175 -1061.6731 -1699.4361 -714.74327 -3025.495 0 1200400 -3025.5048 -3025.5048 321.17428 868.71467 -318.89068 413.69885 -3025.5048 0 1200500 -3025.5051 -3025.5051 -4.6305323 -5.5621812 1.8699417 -10.199357 -3025.5051 0 1200600 -3025.5051 -3025.5051 3.1539121 1.3522366 4.8991333 3.2103664 -3025.5051 0 1200700 -3025.5051 -3025.5051 -7.1180646 -19.743656 -2.2552867 0.64474913 -3025.5051 0 1200800 -3025.5051 -3025.5051 -0.20551841 -0.20901131 0.16574291 -0.57328684 -3025.5051 0 1200900 -3025.5051 -3025.5051 0.0061786608 0.034229699 0.093131051 -0.10882477 -3025.5051 0 1201000 -3025.5051 -3025.5051 0.42400283 0.3893075 0.41753882 0.46516216 -3025.5051 0 1201100 -3025.5051 -3025.5051 0.00072919024 0.00055917606 0.00082527114 0.00080312353 -3025.5051 0 1201117 -3025.5051 -3025.5051 -6.7192934e-05 -0.0007135198 -9.3285599e-05 0.0006052266 -3025.5051 0 Loop time of 2.71185 on 1 procs for 823 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.47340232 -3025.50508949 -3025.50508949 Force two-norm initial, final = 12.3031 1.23471e-06 Force max component initial, final = 11.1101 6.77026e-07 Final line search alpha, max atom move = 1 6.77026e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8801 | 1.8801 | 1.8801 | 0.0 | 69.33 Neigh | 0.49827 | 0.49827 | 0.49827 | 0.0 | 18.37 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 4.42 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.03 Other | | 0.2123 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 240 Dangerous builds = 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 : 1201117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201117 -3026.4695 -3026.4695 -5242.489 3267.0095 -4464.2377 -14530.239 -3026.4695 0 1201200 -3026.5183 -3026.5183 -923.37064 -678.46922 -1599.3834 -492.25934 -3026.5183 0 1201300 -3026.5189 -3026.5189 -16.897313 -51.666767 7.6125076 -6.6376798 -3026.5189 0 1201400 -3026.5189 -3026.5189 -4.4310454 -8.745463 5.9739948 -10.521668 -3026.5189 0 1201500 -3026.5189 -3026.5189 -2.6266386 -3.7224972 -0.3598462 -3.7975723 -3026.5189 0 1201600 -3026.5189 -3026.5189 0.40593375 0.57378151 0.075163129 0.56885661 -3026.5189 0 1201611 -3026.5189 -3026.5189 0.14046948 0.085349501 0.22727417 0.10878478 -3026.5189 0 Loop time of 1.34576 on 1 procs for 494 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 = -3026.46951249 -3026.51891452 -3026.51891452 Force two-norm initial, final = 15.3579 0.000336571 Force max component initial, final = 13.7878 0.000215621 Final line search alpha, max atom move = 1 0.000215621 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78885 | 0.78885 | 0.78885 | 0.0 | 58.62 Neigh | 0.37604 | 0.37604 | 0.37604 | 0.0 | 27.94 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 3.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.04 Other | | 0.137 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1201611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201611 -3027.6071 -3027.6071 -5907.4887 4077.7336 -5418.9403 -16381.26 -3027.6071 0 1201700 -3027.6688 -3027.6688 -100.42039 -142.4176 -53.788189 -105.05538 -3027.6688 0 1201800 -3027.6704 -3027.6704 -26.880428 24.773081 -104.07982 -1.3345437 -3027.6704 0 1201900 -3027.6704 -3027.6704 -3.1108019 18.361785 -12.308483 -15.385708 -3027.6704 0 1202000 -3027.6704 -3027.6704 -6.7415163 -6.9172287 -2.2932954 -11.014025 -3027.6704 0 1202100 -3027.6704 -3027.6704 -4.7193138 0.96229811 -10.302072 -4.8181671 -3027.6704 0 1202155 -3027.6704 -3027.6704 0.29315825 -0.18485727 -0.59766273 1.6619948 -3027.6704 0 Loop time of 1.34463 on 1 procs for 544 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 = -3027.60710594 -3027.67037624 -3027.67037624 Force two-norm initial, final = 17.493 0.00184527 Force max component initial, final = 15.5406 0.00157678 Final line search alpha, max atom move = 1 0.00157678 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8766 | 0.8766 | 0.8766 | 0.0 | 65.19 Neigh | 0.28216 | 0.28216 | 0.28216 | 0.0 | 20.98 Comm | 0.082686 | 0.082686 | 0.082686 | 0.0 | 6.15 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.05 Other | | 0.1024 | | | 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: 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 = 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 : 1202155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202155 -3028.7755 -3028.7755 -5805.1739 5070.748 -6271.5838 -16214.686 -3028.7755 0 1202200 -3028.8369 -3028.8369 395.84554 1375.6327 678.09703 -866.19315 -3028.8369 0 1202300 -3028.8407 -3028.8407 -272.8718 -176.22209 -147.01092 -495.38238 -3028.8407 0 1202400 -3028.8408 -3028.8408 -75.204622 -153.0489 -36.87541 -35.689552 -3028.8408 0 1202500 -3028.8408 -3028.8408 -4.2673075 4.2375332 11.104019 -28.143475 -3028.8408 0 1202600 -3028.8408 -3028.8408 0.99346467 2.7324205 -0.1066229 0.35459645 -3028.8408 0 1202611 -3028.8408 -3028.8408 -0.45521517 -0.18623506 -0.38713779 -0.79227266 -3028.8408 0 Loop time of 1.32757 on 1 procs for 456 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 = -3028.77554828 -3028.84079028 -3028.84079028 Force two-norm initial, final = 17.8515 0.0011067 Force max component initial, final = 15.3784 0.000751459 Final line search alpha, max atom move = 1 0.000751459 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85665 | 0.85665 | 0.85665 | 0.0 | 64.53 Neigh | 0.32641 | 0.32641 | 0.32641 | 0.0 | 24.59 Comm | 0.040413 | 0.040413 | 0.040413 | 0.0 | 3.04 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.04 Other | | 0.1035 | | | 7.79 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: 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 = 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 : 1202611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202611 -3029.7919 -3029.7919 -4959.8724 5896.1492 -6914.7059 -13861.06 -3029.7919 0 1202700 -3029.8396 -3029.8396 41.155573 -298.46397 36.023997 385.90669 -3029.8396 0 1202800 -3029.8399 -3029.8399 -9.3451344 5.2798247 -3.8249452 -29.490283 -3029.8399 0 1202900 -3029.84 -3029.84 5.5330137 0.7870785 11.108572 4.7033907 -3029.84 0 1203000 -3029.84 -3029.84 0.1621237 0.2710766 0.21999989 -0.004705394 -3029.84 0 1203100 -3029.84 -3029.84 0.062983307 -0.05420296 0.22054583 0.022607053 -3029.84 0 1203200 -3029.84 -3029.84 0.032566092 -0.018658634 0.078932043 0.037424867 -3029.84 0 1203300 -3029.84 -3029.84 0.018682043 0.021043811 0.019113257 0.015889059 -3029.84 0 1203400 -3029.84 -3029.84 3.9229234e-05 -4.8485489e-05 0.00079403725 -0.00062786406 -3029.84 0 1203500 -3029.84 -3029.84 -3.8465286e-06 -5.1142889e-06 -2.2820081e-06 -4.1432889e-06 -3029.84 0 1203550 -3029.84 -3029.84 -1.4903698e-07 1.3608393e-07 1.237531e-07 -7.0694797e-07 -3029.84 0 Loop time of 2.79666 on 1 procs for 939 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 = -3029.79190033 -3029.8399522 -3029.8399522 Force two-norm initial, final = 16.2647 8.04652e-10 Force max component initial, final = 13.1427 6.70351e-10 Final line search alpha, max atom move = 1 6.70351e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0307 | 2.0307 | 2.0307 | 0.0 | 72.61 Neigh | 0.39918 | 0.39918 | 0.39918 | 0.0 | 14.27 Comm | 0.13351 | 0.13351 | 0.13351 | 0.0 | 4.77 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.04 Other | | 0.232 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203550 -3030.395 -3030.395 -2798.5916 6786.7199 -7075.3501 -8107.1445 -3030.395 0 1203600 -3030.4116 -3030.4116 -1061.4998 -2345.4577 114.55526 -953.59687 -3030.4116 0 1203700 -3030.4124 -3030.4124 -166.59613 -152.08754 -317.97973 -29.721127 -3030.4124 0 1203800 -3030.4124 -3030.4124 -7.8982503 -4.0967734 -14.812316 -4.7856617 -3030.4124 0 1203900 -3030.4124 -3030.4124 4.0629538 3.6042226 4.8639161 3.7207228 -3030.4124 0 1204000 -3030.4124 -3030.4124 0.74232773 2.0569405 0.91413732 -0.7440946 -3030.4124 0 1204100 -3030.4124 -3030.4124 -0.012891037 -0.038839859 -0.012037302 0.012204049 -3030.4124 0 1204200 -3030.4124 -3030.4124 -1.18349e-05 5.9443484e-06 4.8305906e-05 -8.9754953e-05 -3030.4124 0 1204300 -3030.4124 -3030.4124 1.2788371e-05 1.464151e-05 8.1943669e-06 1.5529236e-05 -3030.4124 0 1204400 -3030.4124 -3030.4124 -1.5927322e-07 -2.652818e-07 -1.1494835e-07 -9.7589524e-08 -3030.4124 0 1204417 -3030.4124 -3030.4124 1.0072665e-07 1.9507453e-08 5.2037109e-08 2.3063538e-07 -3030.4124 0 Loop time of 1.8596 on 1 procs for 867 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 = -3030.395003 -3030.41239273 -3030.41239273 Force two-norm initial, final = 12.3103 2.78414e-10 Force max component initial, final = 7.68535 2.18646e-10 Final line search alpha, max atom move = 1 2.18646e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 72.31 Neigh | 0.22612 | 0.22612 | 0.22612 | 0.0 | 12.16 Comm | 0.084493 | 0.084493 | 0.084493 | 0.0 | 4.54 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.05 Other | | 0.2033 | | | 10.93 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: 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 = 148 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204417 -3030.299 -3030.299 649.36053 7219.9742 -6692.918 1421.0254 -3030.299 0 1204500 -3030.3008 -3030.3008 2.7840411 14.345464 -6.977193 0.98385226 -3030.3008 0 1204600 -3030.3008 -3030.3008 0.86368397 1.5508844 1.8097761 -0.76960856 -3030.3008 0 1204700 -3030.3008 -3030.3008 0.75677795 0.55121498 1.2819519 0.437167 -3030.3008 0 1204800 -3030.3008 -3030.3008 -0.39181003 -0.66233595 -0.24371674 -0.26937742 -3030.3008 0 1204900 -3030.3008 -3030.3008 0.020155113 0.029208795 0.017727595 0.013528948 -3030.3008 0 1205000 -3030.3008 -3030.3008 -0.0069952583 -0.0088111921 -0.0082965466 -0.0038780361 -3030.3008 0 1205100 -3030.3008 -3030.3008 0.012972991 0.014090101 0.01362886 0.011200014 -3030.3008 0 1205200 -3030.3008 -3030.3008 5.1531965e-06 1.6923963e-05 1.1895388e-05 -1.3359761e-05 -3030.3008 0 1205300 -3030.3008 -3030.3008 -2.3944281e-08 -9.8650949e-08 6.1514872e-08 -3.4696767e-08 -3030.3008 0 1205400 -3030.3008 -3030.3008 5.7451145e-08 1.1537645e-07 1.253983e-08 4.4437152e-08 -3030.3008 0 1205405 -3030.3008 -3030.3008 3.0374598e-08 9.0042471e-08 9.8012365e-08 -9.6931043e-08 -3030.3008 0 Loop time of 2.31542 on 1 procs for 988 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 = -3030.29900034 -3030.30081593 -3030.30081593 Force two-norm initial, final = 9.43826 1.57533e-10 Force max component initial, final = 6.84354 9.29237e-11 Final line search alpha, max atom move = 1 9.29237e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8026 | 1.8026 | 1.8026 | 0.0 | 77.85 Neigh | 0.18674 | 0.18674 | 0.18674 | 0.0 | 8.07 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 4.69 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.216 | | | 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: 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 = 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 : 1205405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205405 -3029.3277 -3029.3277 5176.3131 7132.5786 -5608.8037 14005.165 -3029.3277 0 1205500 -3029.3708 -3029.3708 122.26364 197.18974 214.31156 -44.710392 -3029.3708 0 1205600 -3029.3711 -3029.3711 -14.586225 -32.449533 -8.2542171 -3.0549253 -3029.3711 0 1205700 -3029.3712 -3029.3712 -2.705147 -8.4315952 -1.0311268 1.347281 -3029.3712 0 1205800 -3029.3712 -3029.3712 2.5188262 1.4416122 3.5452027 2.5696637 -3029.3712 0 1205900 -3029.3712 -3029.3712 0.029662856 -0.52627233 0.93076559 -0.31550469 -3029.3712 0 1206000 -3029.3712 -3029.3712 0.39144065 0.2310832 0.35905726 0.5841815 -3029.3712 0 1206100 -3029.3712 -3029.3712 0.2925514 0.19968169 -0.44773867 1.1257112 -3029.3712 0 1206200 -3029.3712 -3029.3712 0.011873499 0.0050691991 0.02972775 0.00082354841 -3029.3712 0 1206300 -3029.3712 -3029.3712 0.00330637 0.0077974497 0.0010226987 0.0010989615 -3029.3712 0 1206400 -3029.3712 -3029.3712 1.61634e-05 -0.00023118171 6.3845929e-05 0.00021582598 -3029.3712 0 1206434 -3029.3712 -3029.3712 1.8996225e-05 3.504405e-05 9.7194911e-06 1.2225133e-05 -3029.3712 0 Loop time of 3.06483 on 1 procs for 1029 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 = -3029.32767081 -3029.37116309 -3029.37116309 Force two-norm initial, final = 16.3677 3.69176e-08 Force max component initial, final = 13.2753 3.32206e-08 Final line search alpha, max atom move = 1 3.32206e-08 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3038 | 2.3038 | 2.3038 | 0.0 | 75.17 Neigh | 0.3684 | 0.3684 | 0.3684 | 0.0 | 12.02 Comm | 0.10178 | 0.10178 | 0.10178 | 0.0 | 3.32 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.04 Other | | 0.2893 | | | 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: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 214 Dangerous builds = 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 : 1206434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206434 -3027.5583 -3027.5583 9401.3778 6166.919 -4159.5009 26196.715 -3027.5583 0 1206500 -3027.6993 -3027.6993 485.12125 691.93269 1163.0624 -399.6313 -3027.6993 0 1206600 -3027.7016 -3027.7016 0.006186827 -7.3669108 16.485549 -9.100078 -3027.7016 0 1206700 -3027.7017 -3027.7017 -2.8768406 -12.295725 7.7525715 -4.0873685 -3027.7017 0 1206800 -3027.7017 -3027.7017 -0.20619934 -3.3395568 -5.0812924 7.8022512 -3027.7017 0 1206900 -3027.7017 -3027.7017 0.60607645 0.576225 0.12339658 1.1186078 -3027.7017 0 1207000 -3027.7017 -3027.7017 0.43257229 0.022692765 -0.022048067 1.2970722 -3027.7017 0 1207100 -3027.7017 -3027.7017 0.33107628 0.29668206 0.28761128 0.40893549 -3027.7017 0 1207200 -3027.7017 -3027.7017 0.023670117 0.015227153 0.092631972 -0.036848775 -3027.7017 0 1207300 -3027.7017 -3027.7017 0.055156891 0.13059454 0.00017397939 0.034702149 -3027.7017 0 1207400 -3027.7017 -3027.7017 0.012247729 0.039918082 -0.026959916 0.02378502 -3027.7017 0 1207500 -3027.7017 -3027.7017 0.039518292 0.021796806 0.032202362 0.064555708 -3027.7017 0 1207539 -3027.7017 -3027.7017 -0.00985483 -0.0015477133 0.010498393 -0.038515169 -3027.7017 0 Loop time of 3.38905 on 1 procs for 1105 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 = -3027.55830364 -3027.70168999 -3027.70168999 Force two-norm initial, final = 27.0156 3.80396e-05 Force max component initial, final = 24.8366 3.6512e-05 Final line search alpha, max atom move = 1 3.6512e-05 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4216 | 2.4216 | 2.4216 | 0.0 | 71.45 Neigh | 0.47919 | 0.47919 | 0.47919 | 0.0 | 14.14 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 3.58 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.04 Other | | 0.3653 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1207539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207539 -3025.288 -3025.288 12660.934 4738.0586 -2632.7184 35877.46 -3025.288 0 1207600 -3025.5336 -3025.5336 -1924.9494 -2153.7971 -830.10184 -2790.9494 -3025.5336 0 1207700 -3025.5411 -3025.5411 -11.636142 -7.0440365 -14.764939 -13.09945 -3025.5411 0 1207800 -3025.5411 -3025.5411 18.925828 123.11997 7.466731 -73.809213 -3025.5411 0 1207900 -3025.5411 -3025.5411 1.324765 -0.54299848 3.244729 1.2725645 -3025.5411 0 1208000 -3025.5411 -3025.5411 0.68721698 1.6956445 -0.18352952 0.54953596 -3025.5411 0 1208100 -3025.5411 -3025.5411 -0.79497275 -0.57062608 0.078985027 -1.8932772 -3025.5411 0 1208200 -3025.5411 -3025.5411 0.048270428 -0.080603522 0.32035301 -0.094938206 -3025.5411 0 1208256 -3025.5411 -3025.5411 0.00021720131 -0.0070843834 -0.0059623439 0.013698331 -3025.5411 0 Loop time of 2.59278 on 1 procs for 717 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.28796986 -3025.54113849 -3025.54113849 Force two-norm initial, final = 36.0502 1.65355e-05 Force max component initial, final = 34.0271 1.29905e-05 Final line search alpha, max atom move = 1 1.29905e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7454 | 1.7454 | 1.7454 | 0.0 | 67.32 Neigh | 0.52714 | 0.52714 | 0.52714 | 0.0 | 20.33 Comm | 0.087278 | 0.087278 | 0.087278 | 0.0 | 3.37 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.03 Other | | 0.232 | | | 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: 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 = 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 : 1208256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208256 -3022.8586 -3022.8586 14072.661 2758.9121 -1479.0173 40938.09 -3022.8586 0 1208300 -3023.1594 -3023.1594 -268.73642 -342.75441 -323.60446 -139.85038 -3023.1594 0 1208400 -3023.1742 -3023.1742 31.758642 39.739265 14.545907 40.990753 -3023.1742 0 1208500 -3023.1744 -3023.1744 43.44364 46.833707 14.105797 69.391414 -3023.1744 0 1208600 -3023.1744 -3023.1744 33.485281 4.2667705 61.964625 34.224446 -3023.1744 0 1208700 -3023.1744 -3023.1744 3.6858914 0.27323725 7.528771 3.255666 -3023.1744 0 1208800 -3023.1744 -3023.1744 1.451507 1.6903797 1.8494264 0.81471496 -3023.1744 0 1208900 -3023.1744 -3023.1744 -2.6358323 -0.61699764 -7.8444557 0.55395646 -3023.1744 0 1209000 -3023.1744 -3023.1744 -1.2429916 0.28190062 -2.481813 -1.5290623 -3023.1744 0 1209100 -3023.1744 -3023.1744 -0.13750333 -0.14448003 0.15648684 -0.42451678 -3023.1744 0 1209200 -3023.1744 -3023.1744 -0.065774775 -0.0099183272 0.10345445 -0.29086045 -3023.1744 0 1209300 -3023.1744 -3023.1744 -0.020378547 -0.043927102 -0.059240762 0.042032222 -3023.1744 0 1209400 -3023.1744 -3023.1744 4.0952329e-06 0.0003456787 -0.00021402777 -0.00011936524 -3023.1744 0 1209442 -3023.1744 -3023.1744 7.3134864e-07 1.0197212e-06 8.7018172e-07 3.0414303e-07 -3023.1744 0 Loop time of 3.88089 on 1 procs for 1186 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 = -3022.85858915 -3023.17438962 -3023.17438962 Force two-norm initial, final = 40.798 1.37451e-09 Force max component initial, final = 38.8461 9.68272e-10 Final line search alpha, max atom move = 1 9.68272e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7712 | 2.7712 | 2.7712 | 0.0 | 71.41 Neigh | 0.45538 | 0.45538 | 0.45538 | 0.0 | 11.73 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 4.35 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.03 Other | | 0.4838 | | | 12.47 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: 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 = 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 : 1209442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209442 -3020.4997 -3020.4997 14135.997 976.51706 -646.88294 42078.358 -3020.4997 0 1209500 -3020.8153 -3020.8153 62.671346 431.08518 -426.74403 183.67288 -3020.8153 0 1209600 -3020.8239 -3020.8239 -52.675746 -68.142889 -47.774223 -42.110127 -3020.8239 0 1209700 -3020.8241 -3020.8241 -2.8587055 2.5182803 21.743158 -32.837555 -3020.8241 0 1209800 -3020.8241 -3020.8241 -36.321793 -36.688425 -36.287174 -35.989781 -3020.8241 0 1209900 -3020.8241 -3020.8241 4.1084259 9.5612833 -1.0811023 3.8450966 -3020.8241 0 1210000 -3020.8241 -3020.8241 -0.23240044 -0.91615103 -0.014998185 0.23394789 -3020.8241 0 1210100 -3020.8241 -3020.8241 -0.45835351 -0.13999399 -0.64434218 -0.59072435 -3020.8241 0 1210137 -3020.8241 -3020.8241 -0.067669737 -0.5189725 0.51009525 -0.19413195 -3020.8241 0 Loop time of 2.33239 on 1 procs for 695 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 = -3020.49973554 -3020.82414427 -3020.82414427 Force two-norm initial, final = 41.8026 0.000780428 Force max component initial, final = 39.9508 0.000493086 Final line search alpha, max atom move = 1 0.000493086 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4728 | 1.4728 | 1.4728 | 0.0 | 63.15 Neigh | 0.54853 | 0.54853 | 0.54853 | 0.0 | 23.52 Comm | 0.096789 | 0.096789 | 0.096789 | 0.0 | 4.15 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.03 Other | | 0.2133 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 306 Dangerous builds = 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 : 1210137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210137 -3018.3378 -3018.3378 13362.023 -291.80785 -166.96151 40544.837 -3018.3378 0 1210200 -3018.6238 -3018.6238 -1139.4854 679.2697 -3395.6406 -702.08516 -3018.6238 0 1210300 -3018.6323 -3018.6323 27.18987 -215.8399 152.8195 144.59001 -3018.6323 0 1210400 -3018.6324 -3018.6324 102.40962 107.74554 114.55024 84.933072 -3018.6324 0 1210500 -3018.6325 -3018.6325 -3.4764846 -12.293353 -6.1819853 8.0458849 -3018.6325 0 1210600 -3018.6325 -3018.6325 0.80470195 -1.8577823 0.53169194 3.7401962 -3018.6325 0 1210700 -3018.6325 -3018.6325 -0.52128102 0.35594174 -2.2435805 0.32379565 -3018.6325 0 1210800 -3018.6325 -3018.6325 -0.060639888 -0.32895165 0.26903621 -0.12200423 -3018.6325 0 1210900 -3018.6325 -3018.6325 -0.00031398896 0.0014723679 -0.0062299492 0.0038156144 -3018.6325 0 1211000 -3018.6325 -3018.6325 -1.3656132e-05 0.00011313933 1.3318944e-06 -0.00015543962 -3018.6325 0 1211100 -3018.6325 -3018.6325 5.8715309e-07 -5.4203252e-06 3.7680379e-06 3.4137465e-06 -3018.6325 0 1211132 -3018.6325 -3018.6325 4.4266861e-07 5.9166932e-07 2.2388864e-07 5.1244785e-07 -3018.6325 0 Loop time of 2.86498 on 1 procs for 995 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 = -3018.33778116 -3018.63246776 -3018.63246776 Force two-norm initial, final = 40.2195 8.64437e-10 Force max component initial, final = 38.518 5.62484e-10 Final line search alpha, max atom move = 1 5.62484e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9774 | 1.9774 | 1.9774 | 0.0 | 69.02 Neigh | 0.51329 | 0.51329 | 0.51329 | 0.0 | 17.92 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 4.21 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.04 Other | | 0.2523 | | | 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: 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 = 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 : 1211132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211132 -3016.4225 -3016.4225 12008.444 -1009.7235 58.532184 36976.522 -3016.4225 0 1211200 -3016.6628 -3016.6628 1513.1182 -1407.4422 3441.1988 2505.5981 -3016.6628 0 1211300 -3016.6679 -3016.6679 67.809736 37.272257 38.081122 128.07583 -3016.6679 0 1211400 -3016.668 -3016.668 10.243126 -7.8855862 31.525507 7.0894573 -3016.668 0 1211500 -3016.668 -3016.668 12.794777 27.92996 -20.5792 31.033572 -3016.668 0 1211600 -3016.668 -3016.668 3.3811989 12.194048 -2.6759138 0.62546296 -3016.668 0 1211700 -3016.668 -3016.668 -11.104465 -18.276387 1.8848351 -16.921843 -3016.668 0 1211800 -3016.668 -3016.668 -0.0040925942 -0.015310155 0.01136838 -0.0083360073 -3016.668 0 1211900 -3016.668 -3016.668 -0.0040112037 -0.0027182419 -0.0030523007 -0.0062630684 -3016.668 0 1212000 -3016.668 -3016.668 2.7802737e-08 -2.7152154e-09 -3.8674291e-08 1.2479772e-07 -3016.668 0 1212032 -3016.668 -3016.668 -2.9410611e-08 -1.2120524e-07 1.3310176e-07 -1.0012835e-07 -3016.668 0 Loop time of 2.42536 on 1 procs for 900 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 = -3016.42246539 -3016.66797514 -3016.66797514 Force two-norm initial, final = 36.6756 2.62558e-10 Force max component initial, final = 35.1487 1.26585e-10 Final line search alpha, max atom move = 1 1.26585e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6609 | 1.6609 | 1.6609 | 0.0 | 68.48 Neigh | 0.53732 | 0.53732 | 0.53732 | 0.0 | 22.15 Comm | 0.067798 | 0.067798 | 0.067798 | 0.0 | 2.80 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.04 Other | | 0.1581 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 277 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 : 1212032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212032 -3017.0408 -3017.0408 -2117.2066 -501.62515 601.56248 -6451.5572 -3017.0408 0 1212100 -3017.0493 -3017.0493 4.4573766 19.569353 11.705665 -17.902888 -3017.0493 0 1212200 -3017.0496 -3017.0496 -28.747671 -15.952273 -16.73345 -53.557291 -3017.0496 0 1212300 -3017.0496 -3017.0496 4.4197612 -0.75538359 7.0720507 6.9426165 -3017.0496 0 1212400 -3017.0496 -3017.0496 -0.39888513 -0.13123127 -0.66037191 -0.40505221 -3017.0496 0 1212500 -3017.0496 -3017.0496 0.35060977 -0.19603161 0.28715144 0.96070947 -3017.0496 0 1212600 -3017.0496 -3017.0496 0.1129088 -0.10074557 0.28589247 0.1535795 -3017.0496 0 1212700 -3017.0496 -3017.0496 0.13847678 0.19446609 0.12097268 0.099991575 -3017.0496 0 1212800 -3017.0496 -3017.0496 0.0015936568 -0.00012474574 0.0026469593 0.0022587567 -3017.0496 0 1212900 -3017.0496 -3017.0496 0.0012341886 0.00078239208 0.0017874192 0.0011327546 -3017.0496 0 1213000 -3017.0496 -3017.0496 1.1533769e-06 -1.2037083e-05 7.7684037e-06 7.72881e-06 -3017.0496 0 1213100 -3017.0496 -3017.0496 -1.6760246e-07 -3.1130966e-07 -1.9732911e-07 5.8313768e-09 -3017.0496 0 1213121 -3017.0496 -3017.0496 1.320704e-07 1.1315571e-07 -2.5942207e-07 5.4247755e-07 -3017.0496 0 Loop time of 3.19427 on 1 procs for 1089 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 = -3017.04080472 -3017.04956713 -3017.04956713 Force two-norm initial, final = 6.43499 5.86911e-10 Force max component initial, final = 6.13605 5.1595e-10 Final line search alpha, max atom move = 1 5.1595e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.417 | 2.417 | 2.417 | 0.0 | 75.67 Neigh | 0.39594 | 0.39594 | 0.39594 | 0.0 | 12.40 Comm | 0.096335 | 0.096335 | 0.096335 | 0.0 | 3.02 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.04 Other | | 0.2835 | | | 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 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 : 1213121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213121 -3015.152 -3015.152 10573.257 -1308.3809 408.38419 32619.767 -3015.152 0 1213200 -3015.3401 -3015.3401 -310.38461 2363.9386 -1724.7457 -1570.3467 -3015.3401 0 1213300 -3015.3428 -3015.3428 77.422751 -24.103072 120.47994 135.89139 -3015.3428 0 1213400 -3015.3428 -3015.3428 -6.6848707 -5.34592 -7.4602254 -7.2484666 -3015.3428 0 1213500 -3015.3428 -3015.3428 -9.5599833 -5.6098222 -7.3905858 -15.679542 -3015.3428 0 1213600 -3015.3428 -3015.3428 -0.35134136 -0.50055794 -0.42981613 -0.12365001 -3015.3428 0 1213700 -3015.3428 -3015.3428 -0.034953581 -0.15115322 0.10012758 -0.053835103 -3015.3428 0 1213800 -3015.3428 -3015.3428 -0.01058684 0.0016715665 0.096317993 -0.12975008 -3015.3428 0 1213900 -3015.3428 -3015.3428 -0.0016409463 -0.004253549 0.0048984206 -0.0055677106 -3015.3428 0 1214000 -3015.3428 -3015.3428 -4.0395151e-06 -4.8346173e-06 -4.7906693e-06 -2.4932586e-06 -3015.3428 0 1214100 -3015.3428 -3015.3428 -3.3582997e-07 -1.1563275e-07 -6.2551386e-07 -2.663433e-07 -3015.3428 0 1214168 -3015.3428 -3015.3428 -2.1294176e-10 -1.2297243e-08 2.4178991e-09 9.2405182e-09 -3015.3428 0 Loop time of 2.85054 on 1 procs for 1047 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 = -3015.1519685 -3015.34283385 -3015.34283385 Force two-norm initial, final = 32.3447 4.00317e-11 Force max component initial, final = 31.0211 1.17012e-11 Final line search alpha, max atom move = 1 1.17012e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1873 | 2.1873 | 2.1873 | 0.0 | 76.73 Neigh | 0.33584 | 0.33584 | 0.33584 | 0.0 | 11.78 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 4.00 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.04 Other | | 0.2121 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 223 Dangerous builds = 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 : 1214168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214168 -3013.7517 -3013.7517 8820.0625 -1809.1155 396.2926 27873.01 -3013.7517 0 1214200 -3013.8839 -3013.8839 1365.3932 1790.0823 1119.0781 1187.0192 -3013.8839 0 1214300 -3013.8927 -3013.8927 -39.796681 -16.571848 -62.016845 -40.80135 -3013.8927 0 1214400 -3013.8928 -3013.8928 115.84432 -118.1737 106.12478 359.58187 -3013.8928 0 1214500 -3013.8929 -3013.8929 -1.1561774 -10.138964 6.3435692 0.32686236 -3013.8929 0 1214600 -3013.8929 -3013.8929 0.70834717 -1.249233 3.6749305 -0.30065604 -3013.8929 0 1214700 -3013.8929 -3013.8929 1.5878 1.6007322 4.6910529 -1.5283853 -3013.8929 0 1214800 -3013.8929 -3013.8929 0.43537753 0.63626085 0.81823937 -0.14836762 -3013.8929 0 1214900 -3013.8929 -3013.8929 0.0073258387 0.011028079 0.018036863 -0.0070874261 -3013.8929 0 1215000 -3013.8929 -3013.8929 2.6750032e-06 5.7581467e-06 -1.0394674e-05 1.2661537e-05 -3013.8929 0 1215100 -3013.8929 -3013.8929 -5.3473246e-07 1.3819069e-06 -4.0531268e-07 -2.5807916e-06 -3013.8929 0 1215111 -3013.8929 -3013.8929 -1.4030239e-06 -2.1380948e-06 -1.1103443e-06 -9.6063264e-07 -3013.8929 0 Loop time of 2.69847 on 1 procs for 943 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 = -3013.7516782 -3013.89285697 -3013.89285697 Force two-norm initial, final = 27.6684 2.55026e-09 Force max component initial, final = 26.5203 2.03533e-09 Final line search alpha, max atom move = 1 2.03533e-09 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0911 | 2.0911 | 2.0911 | 0.0 | 77.49 Neigh | 0.24497 | 0.24497 | 0.24497 | 0.0 | 9.08 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 4.70 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.04 Other | | 0.2341 | | | 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: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 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 : 1215111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215111 -3012.5971 -3012.5971 7362.0947 -1637.2231 426.36464 23297.143 -3012.5971 0 1215200 -3012.6946 -3012.6946 -19.823741 135.15056 -76.795962 -117.82582 -3012.6946 0 1215300 -3012.6962 -3012.6962 3.8896227 -26.179842 10.865213 26.983497 -3012.6962 0 1215400 -3012.6962 -3012.6962 -9.3833966 9.6644259 -7.0541051 -30.760511 -3012.6962 0 1215500 -3012.6962 -3012.6962 2.4943034 13.547313 5.1316931 -11.196096 -3012.6962 0 1215600 -3012.6962 -3012.6962 0.069819581 0.1329237 0.049853205 0.026681834 -3012.6962 0 1215700 -3012.6962 -3012.6962 -0.71972539 0.44753112 -2.5083237 -0.098383577 -3012.6962 0 1215800 -3012.6962 -3012.6962 -0.041005569 -0.0023080981 -0.064643823 -0.056064787 -3012.6962 0 1215900 -3012.6962 -3012.6962 -0.005191918 -0.036255929 0.005587219 0.015092956 -3012.6962 0 1215944 -3012.6962 -3012.6962 -0.11990301 -0.089194132 -0.13629522 -0.13421966 -3012.6962 0 Loop time of 2.32651 on 1 procs for 833 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 = -3012.59714385 -3012.69618343 -3012.69618343 Force two-norm initial, final = 23.1197 0.000206715 Force max component initial, final = 22.1762 0.000129781 Final line search alpha, max atom move = 1 0.000129781 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5683 | 1.5683 | 1.5683 | 0.0 | 67.41 Neigh | 0.51028 | 0.51028 | 0.51028 | 0.0 | 21.93 Comm | 0.066518 | 0.066518 | 0.066518 | 0.0 | 2.86 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.1803 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 242 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215944 -3011.6778 -3011.6778 5700.0188 -1589.8956 239.83527 18450.117 -3011.6778 0 1216000 -3011.74 -3011.74 -74.863266 36.05655 -359.21621 98.569858 -3011.74 0 1216100 -3011.7416 -3011.7416 -206.81966 -395.29149 -375.32469 150.1572 -3011.7416 0 1216200 -3011.7416 -3011.7416 -10.00929 -35.049181 -59.649287 64.670597 -3011.7416 0 1216300 -3011.7416 -3011.7416 0.23703129 -2.0357297 1.2875812 1.4592423 -3011.7416 0 1216400 -3011.7416 -3011.7416 -0.16797093 -0.028199529 0.1609848 -0.63669808 -3011.7416 0 1216494 -3011.7416 -3011.7416 -0.034223856 0.089597396 -0.077673588 -0.11459538 -3011.7416 0 Loop time of 1.38191 on 1 procs for 550 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 = -3011.67783795 -3011.74162581 -3011.74162581 Force two-norm initial, final = 18.3345 0.000209547 Force max component initial, final = 17.569 0.000109123 Final line search alpha, max atom move = 1 0.000109123 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98162 | 0.98162 | 0.98162 | 0.0 | 71.03 Neigh | 0.27079 | 0.27079 | 0.27079 | 0.0 | 19.60 Comm | 0.042084 | 0.042084 | 0.042084 | 0.0 | 3.05 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.04 Other | | 0.08663 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1216494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216494 -3010.9837 -3010.9837 4206.9942 -1400.7517 163.85024 13857.884 -3010.9837 0 1216500 -3011.0076 -3011.0076 -481.42209 -353.72865 459.53655 -1550.0742 -3011.0076 0 1216600 -3011.0202 -3011.0202 -372.07095 52.629755 -288.89162 -879.95099 -3011.0202 0 1216700 -3011.0204 -3011.0204 -14.281281 -16.468341 10.115306 -36.490807 -3011.0204 0 1216800 -3011.0204 -3011.0204 21.385288 14.703061 31.55149 17.901313 -3011.0204 0 1216900 -3011.0204 -3011.0204 0.12411276 -2.395449 1.5874455 1.1803418 -3011.0204 0 1217000 -3011.0204 -3011.0204 -1.17088 -1.8029944 -0.10865665 -1.6009889 -3011.0204 0 1217100 -3011.0204 -3011.0204 0.3154887 0.26534526 0.54704909 0.13407176 -3011.0204 0 1217200 -3011.0204 -3011.0204 -0.018556925 -0.018675697 -0.018922407 -0.01807267 -3011.0204 0 1217300 -3011.0204 -3011.0204 2.3366428e-07 2.5583389e-06 -1.0685192e-06 -7.888269e-07 -3011.0204 0 1217400 -3011.0204 -3011.0204 2.2870196e-07 2.7750425e-07 5.143178e-08 3.5716985e-07 -3011.0204 0 1217440 -3011.0204 -3011.0204 4.6988763e-08 1.0592366e-08 2.3617961e-08 1.0675596e-07 -3011.0204 0 Loop time of 2.74828 on 1 procs for 946 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 = -3010.98370432 -3011.02038041 -3011.02038041 Force two-norm initial, final = 13.7911 2.16656e-10 Force max component initial, final = 13.2001 1.01688e-10 Final line search alpha, max atom move = 1 1.01688e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0861 | 2.0861 | 2.0861 | 0.0 | 75.91 Neigh | 0.35522 | 0.35522 | 0.35522 | 0.0 | 12.93 Comm | 0.071379 | 0.071379 | 0.071379 | 0.0 | 2.60 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.016747 | 0.016747 | 0.016747 | 0.0 | 0.61 Other | | 0.2186 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1217440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217440 -3010.5041 -3010.5041 2966.5089 -944.10287 177.28584 9666.3436 -3010.5041 0 1217500 -3010.5215 -3010.5215 -909.33591 -1626.9235 -445.9316 -655.15262 -3010.5215 0 1217600 -3010.522 -3010.522 9.6545195 62.954314 -1.8635763 -32.127179 -3010.522 0 1217700 -3010.522 -3010.522 13.638646 28.279927 8.1173754 4.5186366 -3010.522 0 1217800 -3010.522 -3010.522 0.12651062 -0.017215204 0.083467938 0.31327912 -3010.522 0 1217900 -3010.522 -3010.522 0.14315192 -1.4670137 0.64708359 1.2493859 -3010.522 0 1218000 -3010.522 -3010.522 0.0044644714 -0.10254746 0.030658198 0.085282672 -3010.522 0 1218100 -3010.522 -3010.522 0.013125058 -0.0034881587 -0.059849105 0.10271244 -3010.522 0 1218200 -3010.522 -3010.522 4.6604529e-05 0.00038141753 0.00022965806 -0.000471262 -3010.522 0 1218277 -3010.522 -3010.522 1.0535163e-08 6.2149617e-07 -8.9536565e-07 3.0547497e-07 -3010.522 0 Loop time of 2.50581 on 1 procs for 837 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 = -3010.50414615 -3010.52198928 -3010.52198928 Force two-norm initial, final = 9.60809 1.09183e-09 Force max component initial, final = 9.2096 8.53185e-10 Final line search alpha, max atom move = 1 8.53185e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8994 | 1.8994 | 1.8994 | 0.0 | 75.80 Neigh | 0.29393 | 0.29393 | 0.29393 | 0.0 | 11.73 Comm | 0.089748 | 0.089748 | 0.089748 | 0.0 | 3.58 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.04 Other | | 0.2216 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1218277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218277 -3010.2327 -3010.2327 1734.5056 -420.46029 163.76938 5460.2078 -3010.2327 0 1218300 -3010.2379 -3010.2379 -171.089 -196.44533 88.138151 -404.95982 -3010.2379 0 1218400 -3010.2385 -3010.2385 1.8100411 51.375513 -15.727378 -30.218011 -3010.2385 0 1218500 -3010.2385 -3010.2385 0.23524545 2.7961115 3.7945446 -5.8849198 -3010.2385 0 1218600 -3010.2385 -3010.2385 1.2358645 -21.531747 7.9433162 17.296025 -3010.2385 0 1218700 -3010.2385 -3010.2385 -7.8256468 -1.9236128 -13.712873 -7.840455 -3010.2385 0 1218800 -3010.2385 -3010.2385 0.62891742 1.814093 -0.2992869 0.37194619 -3010.2385 0 1218900 -3010.2385 -3010.2385 0.13609484 -0.0098051603 0.094038092 0.3240516 -3010.2385 0 1219000 -3010.2385 -3010.2385 -0.026910546 -0.062559003 0.0048786006 -0.023051237 -3010.2385 0 1219100 -3010.2385 -3010.2385 -0.014127619 0.017960037 -0.025077786 -0.035265109 -3010.2385 0 1219200 -3010.2385 -3010.2385 -0.0046985222 -0.0030586908 -0.0040019911 -0.0070348847 -3010.2385 0 1219300 -3010.2385 -3010.2385 -0.00010352487 -7.5949487e-05 0.00011084385 -0.00034546896 -3010.2385 0 1219400 -3010.2385 -3010.2385 4.1229917e-07 -3.2686918e-06 6.8166837e-06 -2.3110944e-06 -3010.2385 0 1219447 -3010.2385 -3010.2385 -1.7434085e-07 -1.4494898e-07 -2.4534129e-07 -1.3273226e-07 -3010.2385 0 Loop time of 3.2624 on 1 procs for 1170 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 = -3010.23268586 -3010.23847822 -3010.23847822 Force two-norm initial, final = 5.41891 3.06029e-10 Force max component initial, final = 5.20306 2.33808e-10 Final line search alpha, max atom move = 1 2.33808e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3933 | 2.3933 | 2.3933 | 0.0 | 73.36 Neigh | 0.33305 | 0.33305 | 0.33305 | 0.0 | 10.21 Comm | 0.12212 | 0.12212 | 0.12212 | 0.0 | 3.74 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.04 Other | | 0.4122 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1219447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219447 -3010.1676 -3010.1676 443.47144 -77.846411 20.567474 1387.6933 -3010.1676 0 1219500 -3010.1679 -3010.1679 28.441196 24.149532 -32.951465 94.125522 -3010.1679 0 1219600 -3010.1679 -3010.1679 -0.60481223 -1.6308501 -0.56174289 0.37815632 -3010.1679 0 1219700 -3010.1679 -3010.1679 -0.13397284 -0.083887714 -0.047226136 -0.27080468 -3010.1679 0 1219800 -3010.1679 -3010.1679 0.043559351 -0.41269178 0.25109592 0.29227392 -3010.1679 0 1219888 -3010.1679 -3010.1679 -0.016685318 -0.025688638 -0.049019108 0.024651792 -3010.1679 0 Loop time of 1.10426 on 1 procs for 441 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 = -3010.16755144 -3010.16792373 -3010.16792373 Force two-norm initial, final = 1.37324 5.8944e-05 Force max component initial, final = 1.32247 4.67163e-05 Final line search alpha, max atom move = 1 4.67163e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85576 | 0.85576 | 0.85576 | 0.0 | 77.50 Neigh | 0.11727 | 0.11727 | 0.11727 | 0.0 | 10.62 Comm | 0.033135 | 0.033135 | 0.033135 | 0.0 | 3.00 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.09744 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219888 -3010.3073 -3010.3073 -809.58805 207.31338 -18.451731 -2617.6258 -3010.3073 0 1219900 -3010.3084 -3010.3084 113.59483 21.556294 104.64903 214.57918 -3010.3084 0 1220000 -3010.3087 -3010.3087 -8.6234917 6.0828441 -22.70146 -9.2518596 -3010.3087 0 1220100 -3010.3087 -3010.3087 -0.17210825 -0.45118501 -0.33184238 0.26670264 -3010.3087 0 1220200 -3010.3087 -3010.3087 -0.62444412 -0.42743664 -0.58283146 -0.86306426 -3010.3087 0 1220300 -3010.3087 -3010.3087 -0.064584205 -0.16870741 -0.084898376 0.059853167 -3010.3087 0 1220357 -3010.3087 -3010.3087 0.0011852336 0.0012168024 0.0007994326 0.0015394657 -3010.3087 0 Loop time of 1.41474 on 1 procs for 469 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 = -3010.30734609 -3010.3087203 -3010.3087203 Force two-norm initial, final = 2.59667 4.76168e-06 Force max component initial, final = 2.49466 1.46715e-06 Final line search alpha, max atom move = 1 1.46715e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98488 | 0.98488 | 0.98488 | 0.0 | 69.62 Neigh | 0.18217 | 0.18217 | 0.18217 | 0.0 | 12.88 Comm | 0.10718 | 0.10718 | 0.10718 | 0.0 | 7.58 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.04 Other | | 0.1398 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220357 -3010.6524 -3010.6524 -2008.2634 637.63106 -172.52811 -6489.8933 -3010.6524 0 1220400 -3010.6605 -3010.6605 -1912.9305 -1110.3506 -2205.9816 -2422.4593 -3010.6605 0 1220500 -3010.661 -3010.661 -6.7689264 -9.7722235 -5.1563966 -5.3781592 -3010.661 0 1220600 -3010.661 -3010.661 -4.3039252 -12.736466 13.730538 -13.905847 -3010.661 0 1220700 -3010.661 -3010.661 -1.248891 -1.4239843 -0.99529719 -1.3273914 -3010.661 0 1220800 -3010.661 -3010.661 -0.12711544 0.010471407 -0.29844927 -0.09336847 -3010.661 0 1220851 -3010.661 -3010.661 -0.0029921393 0.014646358 0.0025953934 -0.026218169 -3010.661 0 Loop time of 1.50831 on 1 procs for 494 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 = -3010.65235836 -3010.66098982 -3010.66098982 Force two-norm initial, final = 6.45094 6.02398e-05 Force max component initial, final = 6.18473 2.49853e-05 Final line search alpha, max atom move = 1 2.49853e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 73.69 Neigh | 0.19652 | 0.19652 | 0.19652 | 0.0 | 13.03 Comm | 0.038974 | 0.038974 | 0.038974 | 0.0 | 2.58 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.04 Other | | 0.1606 | | | 10.65 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: 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 = 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 : 1220851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220851 -3011.208 -3011.208 -3168.1357 890.35261 -139.15122 -10255.609 -3011.208 0 1220900 -3011.2289 -3011.2289 -106.09523 -157.77726 -101.58433 -58.924102 -3011.2289 0 1221000 -3011.2301 -3011.2301 -67.219088 -1.7551031 -77.462911 -122.43925 -3011.2301 0 1221100 -3011.2301 -3011.2301 -10.304061 1.4572589 -4.2183513 -28.151091 -3011.2301 0 1221200 -3011.2301 -3011.2301 5.6596238 0.43374921 15.418617 1.1265048 -3011.2301 0 1221300 -3011.2301 -3011.2301 0.1536302 -0.084021766 0.33940455 0.20550783 -3011.2301 0 1221336 -3011.2301 -3011.2301 0.079933113 0.011240872 0.34353184 -0.11497337 -3011.2301 0 Loop time of 1.67786 on 1 procs for 485 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.20800855 -3011.23007122 -3011.23007122 Force two-norm initial, final = 10.1847 0.000440932 Force max component initial, final = 9.77224 0.000327285 Final line search alpha, max atom move = 1 0.000327285 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 64.29 Neigh | 0.37698 | 0.37698 | 0.37698 | 0.0 | 22.47 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 6.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.03 Other | | 0.1192 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1221336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221336 -3011.9825 -3011.9825 -4374.8488 1138.1889 -245.17186 -14017.563 -3011.9825 0 1221400 -3012.0229 -3012.0229 706.54221 964.89388 346.85212 807.88063 -3012.0229 0 1221500 -3012.0244 -3012.0244 22.139076 56.895701 16.398946 -6.8774201 -3012.0244 0 1221600 -3012.0244 -3012.0244 -17.28213 -53.434078 -14.355013 15.9427 -3012.0244 0 1221700 -3012.0244 -3012.0244 8.0408614 2.1073313 10.990086 11.025167 -3012.0244 0 1221800 -3012.0244 -3012.0244 0.77402651 -0.0066195802 1.4393621 0.88933695 -3012.0244 0 1221900 -3012.0244 -3012.0244 2.07226 3.8266064 2.326467 0.063706738 -3012.0244 0 1222000 -3012.0244 -3012.0244 -0.56029634 1.0002161 -4.5627877 1.8816826 -3012.0244 0 1222100 -3012.0244 -3012.0244 0.0051206583 0.023275454 0.011347341 -0.01926082 -3012.0244 0 1222200 -3012.0244 -3012.0244 -1.9111173e-05 -1.4208877e-05 -1.9363201e-05 -2.3761441e-05 -3012.0244 0 1222300 -3012.0244 -3012.0244 -1.7184775e-06 1.4961464e-05 -2.3470711e-05 3.3538135e-06 -3012.0244 0 1222381 -3012.0244 -3012.0244 6.5935179e-08 2.0029274e-09 3.3178581e-07 -1.3598321e-07 -3012.0244 0 Loop time of 3.14352 on 1 procs for 1045 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 = -3011.98247355 -3012.02442174 -3012.02442174 Force two-norm initial, final = 13.9149 3.46216e-10 Force max component initial, final = 13.3544 3.16015e-10 Final line search alpha, max atom move = 1 3.16015e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2531 | 2.2531 | 2.2531 | 0.0 | 71.67 Neigh | 0.46076 | 0.46076 | 0.46076 | 0.0 | 14.66 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 3.57 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.04 Other | | 0.3159 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 210 Dangerous builds = 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 : 1222381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222381 -3012.9859 -3012.9859 -5504.1164 1364.1598 -279.31944 -17597.19 -3012.9859 0 1222400 -3013.0435 -3013.0435 801.59033 624.61333 -264.49282 2044.6505 -3013.0435 0 1222500 -3013.0537 -3013.0537 -138.39637 -298.68559 -141.6387 25.135194 -3013.0537 0 1222600 -3013.054 -3013.054 -1.9307939 -0.93313453 -6.0051445 1.1458973 -3013.054 0 1222700 -3013.054 -3013.054 36.880065 115.90101 103.16408 -108.42488 -3013.054 0 1222800 -3013.054 -3013.054 -2.3345097 -3.6039772 -2.195257 -1.2042949 -3013.054 0 1222900 -3013.054 -3013.054 0.61067331 1.1307894 0.92695416 -0.22572364 -3013.054 0 1223000 -3013.054 -3013.054 -0.93865219 -1.2870476 -2.3417809 0.81287188 -3013.054 0 1223100 -3013.054 -3013.054 -0.011466839 -0.19360639 0.1080952 0.051110677 -3013.054 0 1223200 -3013.054 -3013.054 -0.050128439 -0.036104194 -0.14473854 0.030457419 -3013.054 0 1223300 -3013.054 -3013.054 -0.00056566661 0.0097560589 -0.015978965 0.0045259063 -3013.054 0 1223400 -3013.054 -3013.054 0.018677519 0.0081783321 0.024997302 0.022856924 -3013.054 0 1223500 -3013.054 -3013.054 -8.8449995e-07 -2.1910012e-05 2.1003588e-05 -1.7470761e-06 -3013.054 0 1223504 -3013.054 -3013.054 3.7375009e-06 1.7064645e-06 1.819506e-06 7.6865322e-06 -3013.054 0 Loop time of 3.18331 on 1 procs for 1123 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 = -3012.98586093 -3013.05397118 -3013.05397118 Force two-norm initial, final = 17.4721 1.19761e-08 Force max component initial, final = 16.7603 7.32097e-09 Final line search alpha, max atom move = 1 7.32097e-09 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3443 | 2.3443 | 2.3443 | 0.0 | 73.64 Neigh | 0.42667 | 0.42667 | 0.42667 | 0.0 | 13.40 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 4.72 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.04 Other | | 0.2605 | | | 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: 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 = 220 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 : 1223504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223504 -3014.2295 -3014.2295 -6683.3239 1440.4657 -344.47803 -21145.959 -3014.2295 0 1223600 -3014.3289 -3014.3289 799.42256 1143.792 -9.3023392 1263.778 -3014.3289 0 1223700 -3014.3299 -3014.3299 59.540268 -3.1987921 92.422124 89.397472 -3014.3299 0 1223800 -3014.3299 -3014.3299 5.9584898 -13.736594 3.127663 28.4844 -3014.3299 0 1223900 -3014.3299 -3014.3299 0.92303348 0.063260867 1.5802622 1.1255774 -3014.3299 0 1224000 -3014.3299 -3014.3299 -2.4764061 2.0445792 -2.7776567 -6.6961408 -3014.3299 0 1224100 -3014.3299 -3014.3299 -0.47304726 0.66069757 -1.3969834 -0.68285595 -3014.3299 0 1224200 -3014.3299 -3014.3299 0.3359791 0.46178353 0.047020467 0.49913331 -3014.3299 0 1224300 -3014.3299 -3014.3299 0.1598819 0.013294159 0.247777 0.21857453 -3014.3299 0 1224400 -3014.3299 -3014.3299 -0.0028792021 -0.0024928165 0.0016667984 -0.0078115883 -3014.3299 0 1224500 -3014.3299 -3014.3299 1.2897748e-06 2.4656706e-05 -3.5357483e-05 1.4570101e-05 -3014.3299 0 1224600 -3014.3299 -3014.3299 7.841352e-07 -2.7704414e-06 -2.5869668e-06 7.7098138e-06 -3014.3299 0 1224626 -3014.3299 -3014.3299 -2.3841559e-06 -3.3047254e-06 6.3249871e-07 -4.4802411e-06 -3014.3299 0 Loop time of 2.91505 on 1 procs for 1122 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 = -3014.22953766 -3014.32990334 -3014.32990334 Force two-norm initial, final = 20.9889 5.34664e-09 Force max component initial, final = 20.1337 4.26578e-09 Final line search alpha, max atom move = 1 4.26578e-09 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0939 | 2.0939 | 2.0939 | 0.0 | 71.83 Neigh | 0.4218 | 0.4218 | 0.4218 | 0.0 | 14.47 Comm | 0.088449 | 0.088449 | 0.088449 | 0.0 | 3.03 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.05 Other | | 0.3092 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1224626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224626 -3015.7209 -3015.7209 -7891.1824 1331.3788 -347.48399 -24657.442 -3015.7209 0 1224700 -3015.8568 -3015.8568 397.35839 280.00617 451.21977 460.84924 -3015.8568 0 1224800 -3015.8596 -3015.8596 -13.031535 -131.04264 -31.834796 123.78283 -3015.8596 0 1224900 -3015.8596 -3015.8596 7.0801003 6.6457845 15.89542 -1.3009032 -3015.8596 0 1225000 -3015.8597 -3015.8597 -0.39884985 3.0478326 12.808639 -17.053021 -3015.8597 0 1225100 -3015.8597 -3015.8597 0.1759717 -0.75875191 1.6321406 -0.34547355 -3015.8597 0 1225200 -3015.8597 -3015.8597 -0.33449852 -0.070120492 -0.34206504 -0.59131004 -3015.8597 0 1225300 -3015.8597 -3015.8597 -0.2767384 -0.24060377 -0.52612903 -0.063482404 -3015.8597 0 1225400 -3015.8597 -3015.8597 -0.16929381 -0.15593128 -0.32913495 -0.022815211 -3015.8597 0 1225500 -3015.8597 -3015.8597 -0.0090167656 -0.066565669 0.044536916 -0.0050215438 -3015.8597 0 1225600 -3015.8597 -3015.8597 -0.0093392062 0.00029705114 -0.01234777 -0.0159669 -3015.8597 0 1225700 -3015.8597 -3015.8597 0.00096604755 0.0007322574 0.00073148006 0.0014344052 -3015.8597 0 1225800 -3015.8597 -3015.8597 -4.8570464e-08 1.441539e-08 -1.206299e-07 -3.9496883e-08 -3015.8597 0 1225834 -3015.8597 -3015.8597 4.9905902e-07 9.7718669e-07 -2.2306613e-07 7.430565e-07 -3015.8597 0 Loop time of 3.41147 on 1 procs for 1208 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 = -3015.72094516 -3015.8596635 -3015.8596635 Force two-norm initial, final = 24.4539 1.19371e-09 Force max component initial, final = 23.4679 9.29566e-10 Final line search alpha, max atom move = 1 9.29566e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5685 | 2.5685 | 2.5685 | 0.0 | 75.29 Neigh | 0.39636 | 0.39636 | 0.39636 | 0.0 | 11.62 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 3.65 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.04 Other | | 0.3205 | | | 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: 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 = 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 : 1225834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225834 -3017.4634 -3017.4634 -8993.9019 1032.038 -238.92559 -27774.818 -3017.4634 0 1225900 -3017.6393 -3017.6393 -296.40701 -1284.9263 -812.77153 1208.4768 -3017.6393 0 1226000 -3017.644 -3017.644 16.76891 -49.267682 70.442967 29.131445 -3017.644 0 1226100 -3017.6443 -3017.6443 21.199679 21.912245 14.464105 27.222687 -3017.6443 0 1226200 -3017.6443 -3017.6443 -2.3684672 27.657789 -20.623622 -14.139568 -3017.6443 0 1226300 -3017.6443 -3017.6443 -6.7513235 -9.7034418 -2.6799142 -7.8706146 -3017.6443 0 1226400 -3017.6443 -3017.6443 -0.17153062 -0.39868049 -0.65436018 0.53844882 -3017.6443 0 1226424 -3017.6443 -3017.6443 -0.085062685 -0.074776568 -0.5260889 0.34567741 -3017.6443 0 Loop time of 2.23195 on 1 procs for 590 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 = -3017.46341423 -3017.644317 -3017.644317 Force two-norm initial, final = 27.5365 0.000793119 Force max component initial, final = 26.4228 0.000500249 Final line search alpha, max atom move = 1 0.000500249 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 66.35 Neigh | 0.47612 | 0.47612 | 0.47612 | 0.0 | 21.33 Comm | 0.098875 | 0.098875 | 0.098875 | 0.0 | 4.43 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.03 Other | | 0.1751 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 270 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 : 1226424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226424 -3019.4473 -3019.4473 -9952.5689 725.01082 -140.0805 -30442.637 -3019.4473 0 1226500 -3019.6651 -3019.6651 -329.82793 149.21283 -196.75039 -941.94621 -3019.6651 0 1226600 -3019.6683 -3019.6683 35.332102 63.375867 8.3920039 34.228434 -3019.6683 0 1226700 -3019.6684 -3019.6684 30.524966 35.794781 46.756561 9.0235557 -3019.6684 0 1226800 -3019.6684 -3019.6684 -5.925921 -0.53469346 11.732914 -28.975984 -3019.6684 0 1226900 -3019.6684 -3019.6684 2.4100242 5.324682 2.3056246 -0.40023383 -3019.6684 0 1227000 -3019.6684 -3019.6684 1.2361501 1.820307 -0.27265096 2.1607944 -3019.6684 0 1227100 -3019.6684 -3019.6684 0.38299974 0.85755347 0.43346397 -0.14201822 -3019.6684 0 1227144 -3019.6684 -3019.6684 -0.06103293 -0.96839821 0.0074010478 0.77789837 -3019.6684 0 Loop time of 2.81818 on 1 procs for 720 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 = -3019.44728096 -3019.66842097 -3019.66842097 Force two-norm initial, final = 30.1811 0.0011903 Force max component initial, final = 28.9457 0.000920171 Final line search alpha, max atom move = 1 0.000920171 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8923 | 1.8923 | 1.8923 | 0.0 | 67.15 Neigh | 0.59838 | 0.59838 | 0.59838 | 0.0 | 21.23 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 3.87 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.03 Other | | 0.2173 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1227144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227144 -3021.6288 -3021.6288 -10574.837 61.967585 253.62411 -32040.102 -3021.6288 0 1227200 -3021.8721 -3021.8721 1267.3393 -1888.2445 3290.4324 2399.8298 -3021.8721 0 1227300 -3021.88 -3021.88 41.34926 244.12707 -85.700341 -34.378954 -3021.88 0 1227400 -3021.8801 -3021.8801 3.2684805 27.150447 -13.131262 -4.2137434 -3021.8801 0 1227500 -3021.8801 -3021.8801 6.2223402 8.0561571 3.8424016 6.7684619 -3021.8801 0 1227600 -3021.8801 -3021.8801 1.368822 2.1073955 1.3922251 0.60684537 -3021.8801 0 1227700 -3021.8801 -3021.8801 0.3953004 0.71231131 1.0501037 -0.57651381 -3021.8801 0 1227800 -3021.8801 -3021.8801 0.23908356 -0.13002128 0.35572403 0.49154794 -3021.8801 0 1227900 -3021.8801 -3021.8801 -0.27786171 -2.1136173 0.61293454 0.66709759 -3021.8801 0 1228000 -3021.8801 -3021.8801 0.095555358 0.14254804 0.10132398 0.042794045 -3021.8801 0 1228100 -3021.8801 -3021.8801 -0.00010463192 0.0004383397 -0.0039684666 0.0032162312 -3021.8801 0 1228200 -3021.8801 -3021.8801 -1.0925821e-06 -1.3753401e-05 3.3617306e-05 -2.3141651e-05 -3021.8801 0 1228300 -3021.8801 -3021.8801 1.8042646e-07 1.742306e-07 3.0043621e-07 6.6612555e-08 -3021.8801 0 1228400 -3021.8801 -3021.8801 -2.5157782e-07 -2.7125274e-07 -3.1970169e-07 -1.6377904e-07 -3021.8801 0 1228450 -3021.8801 -3021.8801 -2.2771528e-07 -6.453411e-09 -3.2179491e-07 -3.5489753e-07 -3021.8801 0 Loop time of 3.71101 on 1 procs for 1306 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 = -3021.6287804 -3021.88013056 -3021.88013056 Force two-norm initial, final = 31.7855 4.63854e-10 Force max component initial, final = 30.4474 3.37276e-10 Final line search alpha, max atom move = 1 3.37276e-10 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9478 | 2.9478 | 2.9478 | 0.0 | 79.43 Neigh | 0.34652 | 0.34652 | 0.34652 | 0.0 | 9.34 Comm | 0.15439 | 0.15439 | 0.15439 | 0.0 | 4.16 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.04 Other | | 0.2604 | | | 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: 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 = 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 : 1228450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228450 -3023.9097 -3023.9097 -10942.749 -1060.1591 510.06393 -32278.153 -3023.9097 0 1228500 -3024.159 -3024.159 -250.65036 -96.215369 -355.26829 -300.46744 -3024.159 0 1228600 -3024.1692 -3024.1692 91.765093 84.647152 54.919613 135.72851 -3024.1692 0 1228700 -3024.1693 -3024.1693 26.389041 39.883596 67.599027 -28.315499 -3024.1693 0 1228800 -3024.1694 -3024.1694 -37.967928 -10.217705 -64.132945 -39.553133 -3024.1694 0 1228900 -3024.1694 -3024.1694 -1.3603878 2.9957884 -8.1706292 1.0936775 -3024.1694 0 1229000 -3024.1694 -3024.1694 -0.37819539 -0.44925819 -0.15726947 -0.52805852 -3024.1694 0 1229100 -3024.1694 -3024.1694 -0.0019064746 -0.028096815 0.021833681 0.00054371068 -3024.1694 0 1229200 -3024.1694 -3024.1694 0.00046483817 0.0011750352 0.00092802299 -0.00070854366 -3024.1694 0 1229300 -3024.1694 -3024.1694 -2.7059489e-07 1.1653863e-06 4.7996996e-07 -2.4571409e-06 -3024.1694 0 1229400 -3024.1694 -3024.1694 -3.0071763e-08 1.9921821e-08 -1.5496496e-07 4.4827851e-08 -3024.1694 0 1229424 -3024.1694 -3024.1694 2.0160669e-07 1.7643694e-07 2.2359476e-07 2.0478837e-07 -3024.1694 0 Loop time of 2.83296 on 1 procs for 974 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 = -3023.90969262 -3024.16936695 -3024.16936695 Force two-norm initial, final = 32.0607 3.3402e-10 Force max component initial, final = 30.6561 2.12246e-10 Final line search alpha, max atom move = 1 2.12246e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9641 | 1.9641 | 1.9641 | 0.0 | 69.33 Neigh | 0.55306 | 0.55306 | 0.55306 | 0.0 | 19.52 Comm | 0.07316 | 0.07316 | 0.07316 | 0.0 | 2.58 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.04 Other | | 0.2412 | | | 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: 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 = 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 : 1229424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229424 -3026.1222 -3026.1222 -10536.676 -2486.8567 1149.2337 -30272.406 -3026.1222 0 1229500 -3026.3469 -3026.3469 2695.5047 3505.695 586.5093 3994.3097 -3026.3469 0 1229600 -3026.3524 -3026.3524 153.30387 75.986108 295.24217 88.683339 -3026.3524 0 1229700 -3026.3524 -3026.3524 -3.3369755 -12.267395 5.2147739 -2.9583048 -3026.3524 0 1229800 -3026.3524 -3026.3524 -30.697183 -28.391863 -40.646038 -23.053649 -3026.3524 0 1229900 -3026.3524 -3026.3524 0.44001469 0.012120767 0.93716561 0.3707577 -3026.3524 0 1230000 -3026.3524 -3026.3524 0.11508154 -0.55627612 0.58272351 0.31879724 -3026.3524 0 1230100 -3026.3524 -3026.3524 0.014066211 0.32008933 0.5325143 -0.810405 -3026.3524 0 1230200 -3026.3524 -3026.3524 0.040946875 0.042577343 0.028221127 0.052042154 -3026.3524 0 1230300 -3026.3524 -3026.3524 0.00014140271 0.00085156674 7.0820954e-05 -0.00049817958 -3026.3524 0 1230400 -3026.3524 -3026.3524 8.2524885e-05 0.00012096048 3.6947172e-05 8.9667006e-05 -3026.3524 0 1230500 -3026.3524 -3026.3524 -2.1171613e-06 -6.5104034e-06 -1.0239899e-06 1.1829092e-06 -3026.3524 0 1230515 -3026.3524 -3026.3524 -5.5222534e-07 -6.427211e-07 -5.1394789e-07 -5.0000702e-07 -3026.3524 0 Loop time of 3.1156 on 1 procs for 1091 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 = -3026.12221976 -3026.3524479 -3026.3524479 Force two-norm initial, final = 30.1776 1.23778e-09 Force max component initial, final = 28.7348 6.09696e-10 Final line search alpha, max atom move = 1 6.09696e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2318 | 2.2318 | 2.2318 | 0.0 | 71.63 Neigh | 0.46067 | 0.46067 | 0.46067 | 0.0 | 14.79 Comm | 0.14239 | 0.14239 | 0.14239 | 0.0 | 4.57 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.04 Other | | 0.2791 | | | 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: 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 = 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 : 1230515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230515 -3028.0115 -3028.0115 -8788.4048 -3868.9839 2361.658 -24857.888 -3028.0115 0 1230600 -3028.1655 -3028.1655 -347.84096 458.33277 -1792.399 290.54333 -3028.1655 0 1230700 -3028.1671 -3028.1671 -135.14779 -318.76355 -119.32332 32.643495 -3028.1671 0 1230800 -3028.1672 -3028.1672 -39.348279 -63.201479 -12.482924 -42.360433 -3028.1672 0 1230900 -3028.1672 -3028.1672 -5.7237311 -7.5894674 -0.088938826 -9.4927871 -3028.1672 0 1231000 -3028.1672 -3028.1672 -0.098624661 -0.23398892 0.071447507 -0.13333257 -3028.1672 0 1231100 -3028.1672 -3028.1672 1.1229814 1.2218262 3.819849 -1.6727309 -3028.1672 0 1231200 -3028.1672 -3028.1672 -0.24705903 -0.27215547 -0.033872304 -0.43514931 -3028.1672 0 1231300 -3028.1672 -3028.1672 -0.0092378674 0.014685803 -0.086363103 0.043963698 -3028.1672 0 1231400 -3028.1672 -3028.1672 -0.00038421855 0.00061419886 -0.0017294468 -3.740775e-05 -3028.1672 0 1231500 -3028.1672 -3028.1672 -1.8542717e-05 -6.0304558e-05 -7.6336129e-05 8.1012538e-05 -3028.1672 0 1231600 -3028.1672 -3028.1672 -5.4914628e-06 1.6624717e-05 -2.0800906e-05 -1.22982e-05 -3028.1672 0 1231679 -3028.1672 -3028.1672 -1.7711809e-07 -5.2378394e-07 -1.1089524e-07 1.0332491e-07 -3028.1672 0 Loop time of 2.60354 on 1 procs for 1164 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 = -3028.01154785 -3028.16716671 -3028.16716671 Force two-norm initial, final = 25.0889 5.62064e-10 Force max component initial, final = 23.5829 4.96697e-10 Final line search alpha, max atom move = 1 4.96697e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.827 | 1.827 | 1.827 | 0.0 | 70.17 Neigh | 0.46551 | 0.46551 | 0.46551 | 0.0 | 17.88 Comm | 0.09639 | 0.09639 | 0.09639 | 0.0 | 3.70 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.05 Other | | 0.2131 | | | 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: 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 = 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 : 1231679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231679 -3029.2711 -3029.2711 -5822.0897 -5187.5853 3827.043 -16105.727 -3029.2711 0 1231700 -3029.3269 -3029.3269 -416.14469 138.87124 -619.18395 -768.12136 -3029.3269 0 1231800 -3029.3356 -3029.3356 -192.08129 -502.73933 -188.15318 114.64864 -3029.3356 0 1231900 -3029.3358 -3029.3358 -22.440313 -0.0083698133 -5.8082529 -61.504316 -3029.3358 0 1232000 -3029.3358 -3029.3358 -2.8318987 -5.0317267 -5.8223314 2.3583619 -3029.3358 0 1232100 -3029.3358 -3029.3358 2.161279 2.3436582 3.9904465 0.14973215 -3029.3358 0 1232200 -3029.3358 -3029.3358 0.23630531 4.4801502 -2.6259094 -1.1453249 -3029.3358 0 1232300 -3029.3358 -3029.3358 -0.25822189 -0.15923992 -0.17622547 -0.43920028 -3029.3358 0 1232400 -3029.3358 -3029.3358 -0.014189819 0.016985 -0.042409269 -0.017145189 -3029.3358 0 1232500 -3029.3358 -3029.3358 -0.016332991 -0.0089642032 -0.037696383 -0.0023383873 -3029.3358 0 1232567 -3029.3358 -3029.3358 0.0029706545 0.0014176584 0.0038016324 0.0036926725 -3029.3358 0 Loop time of 3.14656 on 1 procs for 888 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 = -3029.27112374 -3029.33577757 -3029.33577757 Force two-norm initial, final = 17.1542 6.36534e-06 Force max component initial, final = 15.2734 3.6038e-06 Final line search alpha, max atom move = 1 3.6038e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2868 | 2.2868 | 2.2868 | 0.0 | 72.68 Neigh | 0.49126 | 0.49126 | 0.49126 | 0.0 | 15.61 Comm | 0.090106 | 0.090106 | 0.090106 | 0.0 | 2.86 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.03 Other | | 0.2771 | | | 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: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 247 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232567 -3029.6944 -3029.6944 -1944.5307 -6231.0883 5412.2461 -5014.7499 -3029.6944 0 1232600 -3029.7008 -3029.7008 -515.24564 -173.27595 -340.29599 -1032.165 -3029.7008 0 1232700 -3029.7013 -3029.7013 55.072638 -18.998756 82.778075 101.43859 -3029.7013 0 1232800 -3029.7014 -3029.7014 -5.8432104 -7.3279319 -2.1319061 -8.0697932 -3029.7014 0 1232900 -3029.7014 -3029.7014 5.3403777 5.504617 6.5137085 4.0028074 -3029.7014 0 1233000 -3029.7014 -3029.7014 0.07855894 -0.05258005 0.15759375 0.13066312 -3029.7014 0 1233100 -3029.7014 -3029.7014 0.072078101 0.069045659 0.062163818 0.085024826 -3029.7014 0 1233200 -3029.7014 -3029.7014 0.017399605 0.0094334008 -0.00087485698 0.04364027 -3029.7014 0 1233300 -3029.7014 -3029.7014 -6.8627442e-05 -2.4738078e-05 -4.1459861e-05 -0.00013968439 -3029.7014 0 1233400 -3029.7014 -3029.7014 -3.587773e-08 -7.3285072e-07 2.9727443e-07 3.2794311e-07 -3029.7014 0 1233410 -3029.7014 -3029.7014 8.6977307e-07 1.7089326e-07 1.0854051e-06 1.3530208e-06 -3029.7014 0 Loop time of 2.44117 on 1 procs for 843 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 = -3029.6944283 -3029.70135325 -3029.70135325 Force two-norm initial, final = 9.28271 1.70179e-09 Force max component initial, final = 5.90756 1.28279e-09 Final line search alpha, max atom move = 1 1.28279e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7821 | 1.7821 | 1.7821 | 0.0 | 73.00 Neigh | 0.30367 | 0.30367 | 0.30367 | 0.0 | 12.44 Comm | 0.084064 | 0.084064 | 0.084064 | 0.0 | 3.44 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.04 Other | | 0.2699 | | | 11.05 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: 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 = 197 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233410 -3029.3084 -3029.3084 1878.2613 -6604.7991 6521.9528 5717.6303 -3029.3084 0 1233500 -3029.3174 -3029.3174 29.220013 -20.152551 109.22609 -1.4135056 -3029.3174 0 1233600 -3029.3174 -3029.3174 -4.1627487 -7.8275143 -5.8284912 1.1677594 -3029.3174 0 1233700 -3029.3174 -3029.3174 8.2311353 5.0972471 11.841931 7.754228 -3029.3174 0 1233800 -3029.3174 -3029.3174 -0.014252315 0.041735313 0.029866379 -0.11435864 -3029.3174 0 1233900 -3029.3174 -3029.3174 0.0025035659 -0.00031524963 -0.011320467 0.019146414 -3029.3174 0 1234000 -3029.3174 -3029.3174 0.00010858226 0.00045062629 0.00040298904 -0.00052786857 -3029.3174 0 1234100 -3029.3174 -3029.3174 4.5596362e-05 1.2636482e-05 6.0730063e-05 6.3422542e-05 -3029.3174 0 1234167 -3029.3174 -3029.3174 2.7631664e-07 2.2934193e-07 1.7781487e-07 4.2179313e-07 -3029.3174 0 Loop time of 1.58519 on 1 procs for 757 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 = -3029.30837443 -3029.31742205 -3029.31742205 Force two-norm initial, final = 10.4888 9.79281e-10 Force max component initial, final = 6.26135 3.99846e-10 Final line search alpha, max atom move = 1 3.99846e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 76.07 Neigh | 0.16595 | 0.16595 | 0.16595 | 0.0 | 10.47 Comm | 0.053782 | 0.053782 | 0.053782 | 0.0 | 3.39 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.05 Other | | 0.1585 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234167 -3028.3572 -3028.3572 4919.8244 -6261.301 6936.0915 14084.683 -3028.3572 0 1234200 -3028.3985 -3028.3985 664.71808 395.26373 635.45676 963.43374 -3028.3985 0 1234300 -3028.4015 -3028.4015 11.778968 42.688929 -12.824777 5.4727526 -3028.4015 0 1234400 -3028.4016 -3028.4016 -15.66414 18.568375 -67.404989 1.8441955 -3028.4016 0 1234500 -3028.4016 -3028.4016 0.64041656 0.53528562 0.37207502 1.0138891 -3028.4016 0 1234600 -3028.4016 -3028.4016 9.1666211 -26.568671 31.412373 22.65616 -3028.4016 0 1234700 -3028.4016 -3028.4016 1.1123936 0.9005682 1.2105021 1.2261106 -3028.4016 0 1234800 -3028.4016 -3028.4016 -0.019251981 -0.24109837 0.16841175 0.014930682 -3028.4016 0 1234851 -3028.4016 -3028.4016 -0.0069659118 0.12025342 0.055219451 -0.1963706 -3028.4016 0 Loop time of 1.97249 on 1 procs for 684 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 = -3028.35718189 -3028.40159112 -3028.40159112 Force two-norm initial, final = 16.5856 0.000243132 Force max component initial, final = 13.3533 0.000186162 Final line search alpha, max atom move = 1 0.000186162 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.341 | 1.341 | 1.341 | 0.0 | 67.98 Neigh | 0.32079 | 0.32079 | 0.32079 | 0.0 | 16.26 Comm | 0.086411 | 0.086411 | 0.086411 | 0.0 | 4.38 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.04 Other | | 0.2234 | | | 11.32 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: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 196 Dangerous builds = 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 : 1234851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234851 -3027.1481 -3027.1481 6611.5031 -5540.3317 6662.1089 18712.732 -3027.1481 0 1234900 -3027.2188 -3027.2188 -137.77344 -466.70615 296.51438 -243.12854 -3027.2188 0 1235000 -3027.2215 -3027.2215 44.156959 -50.404635 2.2718997 180.60361 -3027.2215 0 1235100 -3027.2215 -3027.2215 -74.431915 76.872514 -259.39988 -40.768379 -3027.2215 0 1235200 -3027.2215 -3027.2215 14.100274 6.6169046 28.373052 7.3108643 -3027.2215 0 1235300 -3027.2215 -3027.2215 0.21411503 -0.041567805 -0.055715494 0.73962839 -3027.2215 0 1235400 -3027.2215 -3027.2215 0.42565412 1.0637686 0.23162191 -0.018428157 -3027.2215 0 1235500 -3027.2215 -3027.2215 -0.0001358293 0.0018577745 -0.11833842 0.11607316 -3027.2215 0 1235600 -3027.2215 -3027.2215 0.022183694 0.06518631 0.019787078 -0.018422305 -3027.2215 0 1235700 -3027.2215 -3027.2215 0.00028156328 -0.00083909908 0.00059526302 0.0010885259 -3027.2215 0 1235800 -3027.2215 -3027.2215 -1.497256e-05 -5.5660296e-06 -2.6748584e-05 -1.2603066e-05 -3027.2215 0 1235900 -3027.2215 -3027.2215 4.0818993e-08 -6.7735261e-09 3.3824377e-08 9.5406128e-08 -3027.2215 0 1235914 -3027.2215 -3027.2215 -1.1920748e-06 -1.5847705e-06 -7.6087514e-07 -1.2305786e-06 -3027.2215 0 Loop time of 3.74859 on 1 procs for 1063 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 = -3027.1481123 -3027.22153659 -3027.22153659 Force two-norm initial, final = 20.3346 2.04027e-09 Force max component initial, final = 17.7445 1.50344e-09 Final line search alpha, max atom move = 1 1.50344e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7342 | 2.7342 | 2.7342 | 0.0 | 72.94 Neigh | 0.51225 | 0.51225 | 0.51225 | 0.0 | 13.67 Comm | 0.17349 | 0.17349 | 0.17349 | 0.0 | 4.63 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.03 Other | | 0.3272 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 203 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235914 -3025.9149 -3025.9149 6942.5222 -4737.8137 6014.8466 19550.534 -3025.9149 0 1236000 -3025.9941 -3025.9941 64.104144 186.38659 -9.705575 15.631423 -3025.9941 0 1236100 -3025.9945 -3025.9945 -3.0857156 -78.085525 22.497665 46.330713 -3025.9945 0 1236200 -3025.9945 -3025.9945 4.481816 -2.5238415 13.625007 2.3442822 -3025.9945 0 1236300 -3025.9945 -3025.9945 -0.67038725 -0.34807562 -2.3649146 0.70182849 -3025.9945 0 1236377 -3025.9945 -3025.9945 0.00099550577 -0.0049393128 -0.029589782 0.037515612 -3025.9945 0 Loop time of 0.929437 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.91486375 -3025.99453381 -3025.99453381 Force two-norm initial, final = 20.7506 7.68077e-05 Force max component initial, final = 18.5439 3.55819e-05 Final line search alpha, max atom move = 1 3.55819e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6062 | 0.6062 | 0.6062 | 0.0 | 65.22 Neigh | 0.20916 | 0.20916 | 0.20916 | 0.0 | 22.50 Comm | 0.038575 | 0.038575 | 0.038575 | 0.0 | 4.15 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.07493 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 200 Dangerous builds = 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 : 1236377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236377 -3024.797 -3024.797 6388.2887 -3927.3189 5050.3382 18041.847 -3024.797 0 1236400 -3024.857 -3024.857 1162.055 -696.63635 1335.2454 2847.5561 -3024.857 0 1236500 -3024.8644 -3024.8644 94.936967 29.227358 -127.43732 383.02086 -3024.8644 0 1236600 -3024.8644 -3024.8644 -19.85643 -47.488046 -25.033772 12.952527 -3024.8644 0 1236700 -3024.8644 -3024.8644 -1.7479988 -1.703928 -2.7682724 -0.77179584 -3024.8644 0 1236800 -3024.8644 -3024.8644 0.39359886 -0.66310529 0.77771715 1.0661847 -3024.8644 0 1236900 -3024.8644 -3024.8644 -0.00086122204 -0.014206445 0.011969546 -0.00034676792 -3024.8644 0 1237000 -3024.8644 -3024.8644 -0.0078105329 0.0030337373 -0.014511948 -0.011953388 -3024.8644 0 1237094 -3024.8644 -3024.8644 -4.02656e-06 -0.00062132696 0.00032247947 0.00028676781 -3024.8644 0 Loop time of 1.44773 on 1 procs for 717 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 = -3024.79698129 -3024.86443528 -3024.86443528 Force two-norm initial, final = 18.9371 7.90715e-07 Force max component initial, final = 17.1178 5.8972e-07 Final line search alpha, max atom move = 1 5.8972e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 75.24 Neigh | 0.17882 | 0.17882 | 0.17882 | 0.0 | 12.35 Comm | 0.064675 | 0.064675 | 0.064675 | 0.0 | 4.47 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.05 Other | | 0.114 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237094 -3023.8662 -3023.8662 5353.2702 -3111.7367 3970.7787 15200.769 -3023.8662 0 1237100 -3023.8982 -3023.8982 -414.90595 -2050.5116 2832.2141 -2026.4203 -3023.8982 0 1237200 -3023.9137 -3023.9137 -10.194657 48.917378 -153.916 74.414646 -3023.9137 0 1237300 -3023.9141 -3023.9141 0.53477209 19.120801 -18.983289 1.4668039 -3023.9141 0 1237400 -3023.9142 -3023.9142 -17.844747 -5.1150356 -36.509979 -11.909226 -3023.9142 0 1237500 -3023.9142 -3023.9142 -0.95947379 -0.85459615 -0.58124073 -1.4425845 -3023.9142 0 1237600 -3023.9142 -3023.9142 -0.30567321 -0.93577485 0.6107734 -0.59201817 -3023.9142 0 1237700 -3023.9142 -3023.9142 0.0093788789 0.23413388 0.8001141 -1.0061113 -3023.9142 0 1237800 -3023.9142 -3023.9142 -0.46532818 -0.54473013 -0.42329313 -0.42796128 -3023.9142 0 1237900 -3023.9142 -3023.9142 0.013148487 0.086569768 0.12449522 -0.17161953 -3023.9142 0 1238000 -3023.9142 -3023.9142 -0.045456878 -0.043043408 -0.053218328 -0.040108897 -3023.9142 0 1238100 -3023.9142 -3023.9142 -0.011565248 -0.035903323 0.0008627654 0.00034481304 -3023.9142 0 1238200 -3023.9142 -3023.9142 3.1237299e-05 1.2653007e-05 2.1925648e-05 5.9133243e-05 -3023.9142 0 1238287 -3023.9142 -3023.9142 5.7091868e-08 1.1433419e-07 1.6550668e-08 4.0390744e-08 -3023.9142 0 Loop time of 2.20112 on 1 procs for 1193 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 = -3023.86622611 -3023.91415296 -3023.91415296 Force two-norm initial, final = 15.8472 1.38885e-10 Force max component initial, final = 14.4261 1.0854e-10 Final line search alpha, max atom move = 1 1.0854e-10 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7355 | 1.7355 | 1.7355 | 0.0 | 78.85 Neigh | 0.17132 | 0.17132 | 0.17132 | 0.0 | 7.78 Comm | 0.085871 | 0.085871 | 0.085871 | 0.0 | 3.90 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.05 Other | | 0.2069 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 154 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 : 1238287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238287 -3023.1636 -3023.1636 4167.7999 -2092.0934 2965.9199 11629.573 -3023.1636 0 1238300 -3023.1861 -3023.1861 638.29944 332.05244 1015.7674 567.07847 -3023.1861 0 1238400 -3023.1913 -3023.1913 -233.56891 -433.39036 -70.151204 -197.16517 -3023.1913 0 1238500 -3023.1916 -3023.1916 -26.301051 -38.717463 -17.517254 -22.668436 -3023.1916 0 1238600 -3023.1916 -3023.1916 -11.029052 -1.0430397 -3.0660484 -28.978068 -3023.1916 0 1238700 -3023.1916 -3023.1916 4.4169369 -4.9081526 -3.2379191 21.396883 -3023.1916 0 1238800 -3023.1916 -3023.1916 -0.002896417 -0.0046850744 -0.0029417813 -0.0010623953 -3023.1916 0 1238879 -3023.1916 -3023.1916 -5.3779667e-05 0.00016803726 -0.00034020753 1.0831271e-05 -3023.1916 0 Loop time of 1.90935 on 1 procs for 592 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 = -3023.16359088 -3023.19161368 -3023.19161368 Force two-norm initial, final = 12.0529 3.66712e-07 Force max component initial, final = 11.0395 3.22997e-07 Final line search alpha, max atom move = 1 3.22997e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 65.19 Neigh | 0.45096 | 0.45096 | 0.45096 | 0.0 | 23.62 Comm | 0.054545 | 0.054545 | 0.054545 | 0.0 | 2.86 Output | 0.0084064 | 0.0084064 | 0.0084064 | 0.0 | 0.44 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.03 Other | | 0.1501 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 193 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 : 1238879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238879 -3022.7056 -3022.7056 2575.4002 -1602.9296 1808.5777 7520.5526 -3022.7056 0 1238900 -3022.716 -3022.716 -140.94669 -101.46688 -449.20283 127.82963 -3022.716 0 1239000 -3022.7176 -3022.7176 -177.96301 -713.61176 -54.412667 234.13541 -3022.7176 0 1239100 -3022.7176 -3022.7176 -18.871736 -15.969666 -55.651613 15.006071 -3022.7176 0 1239200 -3022.7176 -3022.7176 -0.77275919 -0.49643589 -0.79999292 -1.0218487 -3022.7176 0 1239300 -3022.7176 -3022.7176 0.085555051 0.66563451 -0.14321055 -0.2657588 -3022.7176 0 1239400 -3022.7176 -3022.7176 -0.060139934 0.022822367 -0.0035582321 -0.19968394 -3022.7176 0 1239500 -3022.7176 -3022.7176 -0.00050739288 -0.0011329999 -0.00059719313 0.00020801439 -3022.7176 0 1239505 -3022.7176 -3022.7176 0.00059104264 5.2000337e-05 0.00048113887 0.0012399887 -3022.7176 0 Loop time of 2.01178 on 1 procs for 626 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 = -3022.70562534 -3022.71759106 -3022.71759106 Force two-norm initial, final = 7.81678 2.03067e-06 Force max component initial, final = 7.14027 1.17727e-06 Final line search alpha, max atom move = 1 1.17727e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 73.62 Neigh | 0.30544 | 0.30544 | 0.30544 | 0.0 | 15.18 Comm | 0.047015 | 0.047015 | 0.047015 | 0.0 | 2.34 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.03 Other | | 0.1773 | | | 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: 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 = 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 : 1239505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239505 -3022.501 -3022.501 1224.1554 -601.02321 824.34631 3449.1431 -3022.501 0 1239600 -3022.5035 -3022.5035 -32.043831 94.438787 -88.905398 -101.66488 -3022.5035 0 1239700 -3022.5035 -3022.5035 0.90908343 4.6916426 1.1976799 -3.1620722 -3022.5035 0 1239800 -3022.5035 -3022.5035 -0.062166153 -0.2849955 0.014031117 0.084465928 -3022.5035 0 1239900 -3022.5035 -3022.5035 -0.37845966 -0.16230824 -1.7240032 0.75093253 -3022.5035 0 1240000 -3022.5035 -3022.5035 0.071185238 -0.020656855 0.43138552 -0.19717295 -3022.5035 0 1240100 -3022.5035 -3022.5035 -0.0033799367 0.052408514 -0.00090011898 -0.061648205 -3022.5035 0 1240200 -3022.5035 -3022.5035 -0.012497296 -0.016891552 -0.015555065 -0.0050452717 -3022.5035 0 1240294 -3022.5035 -3022.5035 4.0008729e-06 4.7140729e-06 -1.1765638e-05 1.9054184e-05 -3022.5035 0 Loop time of 2.509 on 1 procs for 789 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 = -3022.50096305 -3022.5034878 -3022.5034878 Force two-norm initial, final = 3.55871 2.39829e-08 Force max component initial, final = 3.27512 1.80927e-08 Final line search alpha, max atom move = 1 1.80927e-08 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9035 | 1.9035 | 1.9035 | 0.0 | 75.87 Neigh | 0.28485 | 0.28485 | 0.28485 | 0.0 | 11.35 Comm | 0.087495 | 0.087495 | 0.087495 | 0.0 | 3.49 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.04 Other | | 0.232 | | | 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: 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 = 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 : 1240294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240294 -3022.55 -3022.55 -243.17455 129.38097 -160.10483 -698.79979 -3022.55 0 1240300 -3022.55 -3022.55 43.396621 58.944593 13.432348 57.812922 -3022.55 0 1240400 -3022.5501 -3022.5501 -1.7473996 0.0044009827 3.2543087 -8.5009084 -3022.5501 0 1240500 -3022.5501 -3022.5501 -0.90494206 1.0587296 -6.538575 2.7650192 -3022.5501 0 1240600 -3022.5501 -3022.5501 -0.1333633 -0.34037868 0.11012606 -0.1698373 -3022.5501 0 1240700 -3022.5501 -3022.5501 -0.088396 -0.019899619 -0.10467267 -0.14061571 -3022.5501 0 1240800 -3022.5501 -3022.5501 -8.2250422e-05 -0.00056842023 0.00013782138 0.00018384759 -3022.5501 0 1240900 -3022.5501 -3022.5501 -0.00014137971 -6.8484481e-05 0.00053424008 -0.00088989472 -3022.5501 0 1241000 -3022.5501 -3022.5501 -1.1761736e-05 -1.2436714e-05 -1.1783592e-05 -1.1064901e-05 -3022.5501 0 1241048 -3022.5501 -3022.5501 -2.088341e-07 -1.3287901e-09 -4.488894e-07 -1.762841e-07 -3022.5501 0 Loop time of 2.18105 on 1 procs for 754 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 = -3022.54997269 -3022.55007506 -3022.55007506 Force two-norm initial, final = 0.719531 1.4136e-09 Force max component initial, final = 0.663579 4.2626e-10 Final line search alpha, max atom move = 1 4.2626e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 78.85 Neigh | 0.1224 | 0.1224 | 0.1224 | 0.0 | 5.61 Comm | 0.12053 | 0.12053 | 0.12053 | 0.0 | 5.53 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.04 Other | | 0.2172 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1241048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241048 -3022.8541 -3022.8541 -1648.7536 904.38438 -1070.5545 -4780.0909 -3022.8541 0 1241100 -3022.8588 -3022.8588 -177.90485 -463.92238 -129.67473 59.882544 -3022.8588 0 1241200 -3022.859 -3022.859 -2.7926573 -3.5529595 -0.42679491 -4.3982176 -3022.859 0 1241300 -3022.859 -3022.859 0.56356902 0.015038012 0.2945489 1.3811201 -3022.859 0 1241400 -3022.859 -3022.859 0.11460684 -1.2094106 0.72760505 0.82562611 -3022.859 0 1241429 -3022.859 -3022.859 -0.45155881 -1.6363261 -0.820738 1.1023877 -3022.859 0 Loop time of 1.58615 on 1 procs for 381 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 = -3022.85410557 -3022.85898801 -3022.85898801 Force two-norm initial, final = 4.92173 0.00204978 Force max component initial, final = 4.53912 0.00155369 Final line search alpha, max atom move = 1 0.00155369 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 67.34 Neigh | 0.30527 | 0.30527 | 0.30527 | 0.0 | 19.25 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 3.66 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.03 Other | | 0.1541 | | | 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: 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 = 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 : 1241429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241429 -3023.4099 -3023.4099 -2959.1888 1705.749 -2085.8145 -8497.5009 -3023.4099 0 1241500 -3023.4257 -3023.4257 31.87147 -8.763963 67.982076 36.396297 -3023.4257 0 1241600 -3023.426 -3023.426 14.567131 50.432802 2.0012786 -8.7326883 -3023.426 0 1241700 -3023.426 -3023.426 -17.627311 -27.259929 0.96273937 -26.584743 -3023.426 0 1241800 -3023.426 -3023.426 0.19120123 0.25710523 -0.29566695 0.6121654 -3023.426 0 1241900 -3023.426 -3023.426 -0.40131609 -0.12581895 -0.14197751 -0.93615181 -3023.426 0 1242000 -3023.426 -3023.426 0.072871012 0.053344904 0.10511843 0.060149704 -3023.426 0 1242100 -3023.426 -3023.426 0.00022137202 -3.5726815e-05 0.001261873 -0.0005620301 -3023.426 0 1242200 -3023.426 -3023.426 -5.7385999e-07 -1.4518844e-06 -1.1326653e-06 8.6296982e-07 -3023.426 0 1242300 -3023.426 -3023.426 1.8561844e-07 9.655902e-08 6.3110764e-08 3.9718553e-07 -3023.426 0 1242338 -3023.426 -3023.426 -1.0085649e-07 3.9071794e-08 -1.7662534e-07 -1.6501593e-07 -3023.426 0 Loop time of 1.941 on 1 procs for 909 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 = -3023.40990608 -3023.42603801 -3023.42603801 Force two-norm initial, final = 8.8157 2.34284e-10 Force max component initial, final = 8.0685 1.67688e-10 Final line search alpha, max atom move = 1 1.67688e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 71.78 Neigh | 0.31748 | 0.31748 | 0.31748 | 0.0 | 16.36 Comm | 0.073884 | 0.073884 | 0.073884 | 0.0 | 3.81 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.05 Other | | 0.1552 | | | 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: 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 = 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 : 1242338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242338 -3024.2032 -3024.2032 -4198.4882 2329.5381 -2979.0435 -11945.959 -3024.2032 0 1242400 -3024.2346 -3024.2346 -944.58296 -539.9463 58.365445 -2352.168 -3024.2346 0 1242500 -3024.2357 -3024.2357 -39.207896 -93.485043 -41.977828 17.839184 -3024.2357 0 1242600 -3024.2358 -3024.2358 -5.1282811 43.718393 -14.085409 -45.017828 -3024.2358 0 1242700 -3024.2358 -3024.2358 -0.10014793 -0.22841232 -0.94927601 0.87724453 -3024.2358 0 1242800 -3024.2358 -3024.2358 -1.1623928 -0.93426787 -3.9131892 1.3602787 -3024.2358 0 1242900 -3024.2358 -3024.2358 0.029935905 0.021406182 0.030197131 0.038204401 -3024.2358 0 1243000 -3024.2358 -3024.2358 -0.0016983707 -0.0030229844 0.0033034062 -0.0053755339 -3024.2358 0 1243100 -3024.2358 -3024.2358 -0.00019610723 -0.00010172835 -0.00081162407 0.00032503072 -3024.2358 0 1243200 -3024.2358 -3024.2358 8.940139e-08 -1.4575818e-06 -6.0886005e-07 2.3346461e-06 -3024.2358 0 1243282 -3024.2358 -3024.2358 -3.0672764e-08 3.6530866e-09 -3.9904381e-08 -5.5766997e-08 -3024.2358 0 Loop time of 2.49648 on 1 procs for 944 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 = -3024.2031933 -3024.2357619 -3024.2357619 Force two-norm initial, final = 12.3945 8.79877e-11 Force max component initial, final = 11.3413 5.29453e-11 Final line search alpha, max atom move = 1 5.29453e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7338 | 1.7338 | 1.7338 | 0.0 | 69.45 Neigh | 0.38852 | 0.38852 | 0.38852 | 0.0 | 15.56 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 4.46 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.04 Other | | 0.2615 | | | 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: 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 = 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 : 1243282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243282 -3025.2072 -3025.2072 -5219.6422 3059.964 -3886.2725 -14832.618 -3025.2072 0 1243300 -3025.252 -3025.252 327.36998 353.1196 12.448564 616.54179 -3025.252 0 1243400 -3025.2585 -3025.2585 2.1025945 -28.318273 10.749467 23.876589 -3025.2585 0 1243500 -3025.2587 -3025.2587 -63.388729 -101.3886 -55.404911 -33.37268 -3025.2587 0 1243600 -3025.2587 -3025.2587 5.3150916 5.1929975 0.91006572 9.8422116 -3025.2587 0 1243700 -3025.2587 -3025.2587 -1.3522412 -4.8946438 0.38244432 0.45547589 -3025.2587 0 1243800 -3025.2587 -3025.2587 -0.67390503 -2.8531693 1.2221374 -0.39068311 -3025.2587 0 1243900 -3025.2587 -3025.2587 -0.27901134 0.1131984 -0.53411492 -0.41611751 -3025.2587 0 1244000 -3025.2587 -3025.2587 -7.9734535e-05 -0.0013955333 -0.00041720656 0.0015735363 -3025.2587 0 1244100 -3025.2587 -3025.2587 -5.306438e-07 -3.8423562e-07 -6.4624015e-07 -5.6145562e-07 -3025.2587 0 1244142 -3025.2587 -3025.2587 -1.8777473e-07 -2.2073646e-07 -5.3610332e-08 -2.8897741e-07 -3025.2587 0 Loop time of 2.22639 on 1 procs for 860 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 = -3025.20723958 -3025.25869912 -3025.25869912 Force two-norm initial, final = 15.4648 3.54132e-10 Force max component initial, final = 14.079 2.74304e-10 Final line search alpha, max atom move = 1 2.74304e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 70.09 Neigh | 0.39742 | 0.39742 | 0.39742 | 0.0 | 17.85 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 4.50 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.05 Other | | 0.1671 | | | 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: 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 = 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 : 1244142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244142 -3026.3726 -3026.3726 -5956.9077 3734.7028 -4770.1895 -16835.236 -3026.3726 0 1244200 -3026.4383 -3026.4383 534.93448 788.28887 89.151799 727.36278 -3026.4383 0 1244300 -3026.4403 -3026.4403 26.620249 -19.427754 44.514438 54.774062 -3026.4403 0 1244400 -3026.4403 -3026.4403 -4.7326912 -3.7115813 -6.3344832 -4.1520093 -3026.4403 0 1244500 -3026.4403 -3026.4403 -2.4946057 -3.7686447 -0.22641155 -3.4887607 -3026.4403 0 1244600 -3026.4404 -3026.4404 0.42688704 -1.4840816 -1.1763587 3.9411015 -3026.4404 0 1244700 -3026.4404 -3026.4404 0.10844545 0.067677286 0.22726529 0.030393756 -3026.4404 0 1244774 -3026.4404 -3026.4404 0.031593792 0.038355169 -0.010500381 0.066926589 -3026.4404 0 Loop time of 1.28872 on 1 procs for 632 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 = -3026.37257249 -3026.44035008 -3026.44035008 Force two-norm initial, final = 17.6911 7.47665e-05 Force max component initial, final = 15.9759 6.35134e-05 Final line search alpha, max atom move = 1 6.35134e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88558 | 0.88558 | 0.88558 | 0.0 | 68.72 Neigh | 0.21407 | 0.21407 | 0.21407 | 0.0 | 16.61 Comm | 0.046999 | 0.046999 | 0.046999 | 0.0 | 3.65 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.1413 | | | 10.96 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: 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 = 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 : 1244774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244774 -3027.6044 -3027.6044 -6131.0001 4545.3969 -5539.5048 -17398.892 -3027.6044 0 1244800 -3027.6716 -3027.6716 -1339.3756 1446.8481 -2784.0832 -2680.8917 -3027.6716 0 1244900 -3027.6774 -3027.6774 -42.882148 -47.04159 -51.28443 -30.320425 -3027.6774 0 1245000 -3027.6778 -3027.6778 -11.822059 17.58084 -32.398391 -20.648626 -3027.6778 0 1245100 -3027.6778 -3027.6778 -34.014508 -21.678307 -8.4849569 -71.880259 -3027.6778 0 1245200 -3027.6778 -3027.6778 -2.2345538 -4.024178 4.2973115 -6.9767948 -3027.6778 0 1245300 -3027.6778 -3027.6778 -1.1769859 -1.1323507 -1.1799598 -1.2186472 -3027.6778 0 1245400 -3027.6778 -3027.6778 -0.87746315 -2.2511535 -0.24853035 -0.13270561 -3027.6778 0 1245500 -3027.6778 -3027.6778 0.014468006 0.013847651 0.0090148317 0.020541534 -3027.6778 0 1245525 -3027.6778 -3027.6778 -0.0051591818 -0.0088961098 -0.012701129 0.0061196936 -3027.6778 0 Loop time of 2.34302 on 1 procs for 751 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 = -3027.60436505 -3027.67783221 -3027.67783221 Force two-norm initial, final = 18.5867 1.65343e-05 Force max component initial, final = 16.5061 1.20472e-05 Final line search alpha, max atom move = 1 1.20472e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 71.80 Neigh | 0.41394 | 0.41394 | 0.41394 | 0.0 | 17.67 Comm | 0.074147 | 0.074147 | 0.074147 | 0.0 | 3.16 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.04 Other | | 0.1716 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1245525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245525 -3028.7401 -3028.7401 -5630.0945 5230.7782 -6131.6227 -15989.439 -3028.7401 0 1245600 -3028.8002 -3028.8002 -46.350803 -168.17106 117.16935 -88.050703 -3028.8002 0 1245700 -3028.8017 -3028.8017 -52.365465 -43.099126 -111.06147 -2.9358018 -3028.8017 0 1245800 -3028.8017 -3028.8017 -0.12549782 2.9021736 1.1135675 -4.3922346 -3028.8017 0 1245900 -3028.8017 -3028.8017 -2.280283 -3.8652186 -1.2524596 -1.7231708 -3028.8017 0 1246000 -3028.8017 -3028.8017 -0.2888432 0.26883254 -1.0609819 -0.07438025 -3028.8017 0 1246100 -3028.8017 -3028.8017 -0.015977098 -0.018207517 -0.046548941 0.016825164 -3028.8017 0 1246200 -3028.8017 -3028.8017 -0.085419501 -0.099725021 -0.074722708 -0.081810773 -3028.8017 0 1246300 -3028.8017 -3028.8017 -0.014842434 -0.014778494 -0.034394499 0.0046456911 -3028.8017 0 1246400 -3028.8017 -3028.8017 0.00089150702 -0.0047403903 -0.0054581495 0.012873061 -3028.8017 0 1246500 -3028.8017 -3028.8017 0.00032249061 0.00050503091 0.00015773489 0.00030470602 -3028.8017 0 1246600 -3028.8017 -3028.8017 9.8914981e-05 9.9669182e-05 9.0300583e-05 0.00010677518 -3028.8017 0 1246677 -3028.8017 -3028.8017 -1.2927068e-06 -3.7922393e-08 -2.1434082e-06 -1.6967897e-06 -3028.8017 0 Loop time of 2.71915 on 1 procs for 1152 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 = -3028.74009261 -3028.80168673 -3028.80168673 Force two-norm initial, final = 17.6281 2.59856e-09 Force max component initial, final = 15.1648 2.03262e-09 Final line search alpha, max atom move = 1 2.03262e-09 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0238 | 2.0238 | 2.0238 | 0.0 | 74.43 Neigh | 0.29685 | 0.29685 | 0.29685 | 0.0 | 10.92 Comm | 0.085241 | 0.085241 | 0.085241 | 0.0 | 3.13 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.05 Other | | 0.3116 | | | 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: 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 : 1246677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246677 -3029.5423 -3029.5423 -3788.5704 5926.1095 -6348.9558 -10942.865 -3029.5423 0 1246700 -3029.5686 -3029.5686 -1069.8999 -394.8266 -1550.0208 -1264.8523 -3029.5686 0 1246800 -3029.5724 -3029.5724 -40.462299 -468.33814 250.70673 96.244514 -3029.5724 0 1246900 -3029.5725 -3029.5725 -6.9809038 -6.074546 -9.202691 -5.6654743 -3029.5725 0 1247000 -3029.5725 -3029.5725 -0.77416305 -0.75965055 -0.2943634 -1.2684752 -3029.5725 0 1247100 -3029.5725 -3029.5725 0.1154762 1.8521837 -0.28166829 -1.2240868 -3029.5725 0 1247200 -3029.5725 -3029.5725 0.038870956 0.12307492 -0.010737847 0.0042757947 -3029.5725 0 1247300 -3029.5725 -3029.5725 0.0044327388 0.040318749 -0.00012155121 -0.026898982 -3029.5725 0 1247400 -3029.5725 -3029.5725 -0.0050008195 -0.0038841938 -0.013619305 0.0025010401 -3029.5725 0 1247500 -3029.5725 -3029.5725 -4.8849905e-05 -0.0010170864 0.00037697775 0.0004935589 -3029.5725 0 1247600 -3029.5725 -3029.5725 -0.00013330205 -0.00013604902 -0.000146289 -0.00011756813 -3029.5725 0 1247700 -3029.5725 -3029.5725 2.6970884e-07 1.7585633e-07 2.3600021e-07 3.9726999e-07 -3029.5725 0 1247756 -3029.5725 -3029.5725 1.7277199e-08 3.3012698e-08 3.0567408e-08 -1.1748511e-08 -3029.5725 0 Loop time of 2.64302 on 1 procs for 1079 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 = -3029.54233564 -3029.57250083 -3029.57250083 Force two-norm initial, final = 13.6539 1.058e-10 Force max component initial, final = 10.3759 3.12902e-11 Final line search alpha, max atom move = 1 3.12902e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.052 | 2.052 | 2.052 | 0.0 | 77.64 Neigh | 0.21466 | 0.21466 | 0.21466 | 0.0 | 8.12 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 2.97 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.05 Other | | 0.2963 | | | 11.21 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: 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 = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247756 -3029.7222 -3029.7222 -593.55003 6388.0106 -6036.0904 -2132.5703 -3029.7222 0 1247800 -3029.7246 -3029.7246 117.61499 70.733818 268.79347 13.317666 -3029.7246 0 1247900 -3029.7246 -3029.7246 -4.0157534 7.4427035 -5.53393 -13.956034 -3029.7246 0 1248000 -3029.7246 -3029.7246 -4.0287496 -2.4824679 -13.033697 3.4299162 -3029.7246 0 1248100 -3029.7246 -3029.7246 -0.27955918 0.79919685 -1.4861925 -0.15168187 -3029.7246 0 1248200 -3029.7246 -3029.7246 -0.028981843 -0.043395076 -0.033203313 -0.010347141 -3029.7246 0 1248300 -3029.7246 -3029.7246 -0.013598513 -0.032050231 0.0086855627 -0.017430871 -3029.7246 0 1248400 -3029.7246 -3029.7246 -0.012176911 0.0094825473 -0.023453419 -0.022559861 -3029.7246 0 1248500 -3029.7246 -3029.7246 0.0001207819 0.0010866315 0.0013379492 -0.002062235 -3029.7246 0 1248526 -3029.7246 -3029.7246 3.3395517e-05 -1.0433918e-05 8.8653384e-05 2.1967085e-05 -3029.7246 0 Loop time of 2.29305 on 1 procs for 770 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.72220998 -3029.72464812 -3029.72464812 Force two-norm initial, final = 8.60399 1.10235e-07 Force max component initial, final = 6.05605 8.40597e-08 Final line search alpha, max atom move = 1 8.40597e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8317 | 1.8317 | 1.8317 | 0.0 | 79.88 Neigh | 0.1614 | 0.1614 | 0.1614 | 0.0 | 7.04 Comm | 0.068469 | 0.068469 | 0.068469 | 0.0 | 2.99 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.016987 | 0.016987 | 0.016987 | 0.0 | 0.74 Other | | 0.2143 | | | 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: 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 = 131 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 : 1248526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248526 -3029.0601 -3029.0601 3501.2599 6286.8529 -5162.6249 9379.5518 -3029.0601 0 1248600 -3029.0799 -3029.0799 -261.82224 -441.5154 -193.43219 -150.51914 -3029.0799 0 1248700 -3029.0805 -3029.0805 -45.554672 -7.2961041 -142.14237 12.77446 -3029.0805 0 1248800 -3029.0805 -3029.0805 -3.4596633 -3.9034735 -2.1183803 -4.3571361 -3029.0805 0 1248900 -3029.0805 -3029.0805 -1.5610261 -2.0567172 2.319846 -4.9462071 -3029.0805 0 1248990 -3029.0805 -3029.0805 -0.93926982 -0.14519296 -0.95182413 -1.7207924 -3029.0805 0 Loop time of 1.06365 on 1 procs for 464 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 = -3029.06007764 -3029.08050236 -3029.08050236 Force two-norm initial, final = 12.1113 0.00206875 Force max component initial, final = 8.89191 0.00163127 Final line search alpha, max atom move = 1 0.00163127 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69016 | 0.69016 | 0.69016 | 0.0 | 64.89 Neigh | 0.23 | 0.23 | 0.23 | 0.0 | 21.62 Comm | 0.053704 | 0.053704 | 0.053704 | 0.0 | 5.05 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.08919 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 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 : 1248990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248990 -3027.5588 -3027.5588 7909.4033 5529.7223 -3824.4327 22022.92 -3027.5588 0 1249000 -3027.6405 -3027.6405 5241.8766 4064.2257 10130.865 1530.5395 -3027.6405 0 1249100 -3027.6613 -3027.6613 83.511698 -63.843 188.50117 125.87693 -3027.6613 0 1249200 -3027.6616 -3027.6616 -95.33821 -85.057707 -28.553203 -172.40372 -3027.6616 0 1249300 -3027.6617 -3027.6617 -5.0774515 -3.7912583 -3.5895114 -7.8515849 -3027.6617 0 1249400 -3027.6617 -3027.6617 2.7246651 2.8262733 2.5879264 2.7597955 -3027.6617 0 1249500 -3027.6617 -3027.6617 5.7224224 10.314031 10.981131 -4.1278957 -3027.6617 0 1249600 -3027.6617 -3027.6617 -0.010014052 -0.0086356516 -0.0095917005 -0.011814805 -3027.6617 0 1249700 -3027.6617 -3027.6617 -1.6664175e-06 -1.3808426e-05 2.12034e-05 -1.2394227e-05 -3027.6617 0 1249783 -3027.6617 -3027.6617 -6.5296776e-08 4.5581854e-08 -1.0722956e-07 -1.3424262e-07 -3027.6617 0 Loop time of 1.88605 on 1 procs for 793 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 = -3027.55882311 -3027.66165505 -3027.66165505 Force two-norm initial, final = 22.8293 2.48812e-10 Force max component initial, final = 20.8808 1.27271e-10 Final line search alpha, max atom move = 1 1.27271e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2623 | 1.2623 | 1.2623 | 0.0 | 66.93 Neigh | 0.38348 | 0.38348 | 0.38348 | 0.0 | 20.33 Comm | 0.071695 | 0.071695 | 0.071695 | 0.0 | 3.80 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.04 Other | | 0.1675 | | | 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: 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 = 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 : 1249783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249783 -3025.4729 -3025.4729 11491.922 4300.1237 -2369.1474 32544.789 -3025.4729 0 1249800 -3025.6572 -3025.6572 -403.84794 -352.45607 518.12632 -1377.2141 -3025.6572 0 1249900 -3025.6832 -3025.6832 -12.381485 372.91888 -215.79976 -194.26357 -3025.6832 0 1250000 -3025.6835 -3025.6835 -154.97452 -52.531189 -239.39812 -172.99426 -3025.6835 0 1250100 -3025.6836 -3025.6836 -1.3495701 -15.120058 11.170321 -0.098973271 -3025.6836 0 1250200 -3025.6836 -3025.6836 5.9049991 2.2297215 11.184068 4.301208 -3025.6836 0 1250300 -3025.6836 -3025.6836 -0.021599216 0.041925626 0.0039804532 -0.11070373 -3025.6836 0 1250400 -3025.6836 -3025.6836 -0.027971141 -0.035310761 -0.030268003 -0.018334658 -3025.6836 0 1250500 -3025.6836 -3025.6836 -0.0001424626 0.00071289807 -0.0010366418 -0.00010364405 -3025.6836 0 1250600 -3025.6836 -3025.6836 -2.8440768e-07 -2.8028721e-07 -2.996853e-07 -2.7325053e-07 -3025.6836 0 1250607 -3025.6836 -3025.6836 1.3594559e-07 1.3364297e-07 1.1120443e-07 1.6298937e-07 -3025.6836 0 Loop time of 1.94752 on 1 procs for 824 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 = -3025.47286141 -3025.6835714 -3025.6835714 Force two-norm initial, final = 32.6995 3.52224e-10 Force max component initial, final = 30.8666 1.5457e-10 Final line search alpha, max atom move = 1 1.5457e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 72.59 Neigh | 0.30765 | 0.30765 | 0.30765 | 0.0 | 15.80 Comm | 0.071267 | 0.071267 | 0.071267 | 0.0 | 3.66 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.1538 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 238 Dangerous builds = 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 : 1250607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250607 -3023.1468 -3023.1468 13291.625 2477.583 -1245.3313 38642.624 -3023.1468 0 1250700 -3023.4286 -3023.4286 -6325.8249 -6160.5405 -5026.3491 -7790.5849 -3023.4286 0 1250800 -3023.4312 -3023.4312 1.2102361 6.4462636 3.1537994 -5.9693547 -3023.4312 0 1250900 -3023.4313 -3023.4313 6.645173 5.8841277 10.81989 3.2315015 -3023.4313 0 1251000 -3023.4313 -3023.4313 -1.7200501 -0.019300017 -4.6510268 -0.48982352 -3023.4313 0 1251095 -3023.4313 -3023.4313 -0.14642706 0.17181167 -0.1892613 -0.42183155 -3023.4313 0 Loop time of 1.27745 on 1 procs for 488 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 = -3023.14681861 -3023.43129308 -3023.43129308 Force two-norm initial, final = 38.5006 0.0010014 Force max component initial, final = 36.6668 0.000400227 Final line search alpha, max atom move = 1 0.000400227 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80839 | 0.80839 | 0.80839 | 0.0 | 63.28 Neigh | 0.30018 | 0.30018 | 0.30018 | 0.0 | 23.50 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 3.38 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.04 Other | | 0.125 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 242 Dangerous builds = 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 : 1251095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251095 -3020.8388 -3020.8388 13698.154 859.99533 -448.25098 40682.718 -3020.8388 0 1251100 -3021.0356 -3021.0356 -22590.319 -19921.202 -19409.692 -28440.062 -3021.0356 0 1251200 -3021.1437 -3021.1437 -86.006647 -1023.8888 1254.6757 -488.80684 -3021.1437 0 1251300 -3021.1442 -3021.1442 -8.0574972 5.1546629 -56.348354 27.021199 -3021.1442 0 1251400 -3021.1443 -3021.1443 -22.091252 -13.02007 -29.367986 -23.885701 -3021.1443 0 1251500 -3021.1443 -3021.1443 -6.9978865 -2.3244228 2.4481223 -21.117359 -3021.1443 0 1251600 -3021.1443 -3021.1443 4.5947022 9.6716538 3.4067444 0.7057084 -3021.1443 0 1251700 -3021.1443 -3021.1443 0.038280705 0.069874445 0.073119219 -0.028151549 -3021.1443 0 1251800 -3021.1443 -3021.1443 -0.011572177 -0.0054307779 -0.0041132379 -0.025172517 -3021.1443 0 1251900 -3021.1443 -3021.1443 0.031175186 0.034356686 0.034553867 0.024615006 -3021.1443 0 1252000 -3021.1443 -3021.1443 0.00052656114 0.00073738304 0.00041012716 0.00043217323 -3021.1443 0 1252100 -3021.1443 -3021.1443 5.8424588e-06 1.2594862e-05 -1.954344e-06 6.8868588e-06 -3021.1443 0 1252200 -3021.1443 -3021.1443 4.4843126e-08 -3.1792156e-07 3.4242288e-07 1.1002806e-07 -3021.1443 0 1252246 -3021.1443 -3021.1443 -3.564497e-08 -3.4716575e-08 -3.1199402e-08 -4.1018931e-08 -3021.1443 0 Loop time of 3.12531 on 1 procs for 1151 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 = -3020.83876025 -3021.14428812 -3021.14428812 Force two-norm initial, final = 40.4143 7.86826e-11 Force max component initial, final = 38.6234 3.89398e-11 Final line search alpha, max atom move = 1 3.89398e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3199 | 2.3199 | 2.3199 | 0.0 | 74.23 Neigh | 0.33192 | 0.33192 | 0.33192 | 0.0 | 10.62 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 4.51 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.04 Other | | 0.3309 | | | 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: 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 = 260 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252246 -3018.6983 -3018.6983 13036.4 -331.7529 -111.49917 39552.451 -3018.6983 0 1252300 -3018.9716 -3018.9716 -523.41257 -2204.9741 -116.80926 751.5457 -3018.9716 0 1252400 -3018.9818 -3018.9818 -174.78987 -51.373115 -365.19134 -107.80514 -3018.9818 0 1252500 -3018.9826 -3018.9826 -68.912096 -29.31485 -127.65264 -49.768801 -3018.9826 0 1252600 -3018.9826 -3018.9826 -2.8436506 -1.3790112 7.0318968 -14.183838 -3018.9826 0 1252700 -3018.9826 -3018.9826 5.8975406 3.978784 3.8204587 9.8933789 -3018.9826 0 1252800 -3018.9826 -3018.9826 3.8856078 2.3226925 4.9730483 4.3610826 -3018.9826 0 1252900 -3018.9826 -3018.9826 0.17585554 1.1175799 0.13443214 -0.72444542 -3018.9826 0 1252997 -3018.9826 -3018.9826 -0.046510357 0.013017787 0.095008098 -0.24755695 -3018.9826 0 Loop time of 1.80921 on 1 procs for 751 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 = -3018.69834605 -3018.98259059 -3018.98259059 Force two-norm initial, final = 39.2531 0.000379706 Force max component initial, final = 37.572 0.000235149 Final line search alpha, max atom move = 1 0.000235149 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 64.31 Neigh | 0.41512 | 0.41512 | 0.41512 | 0.0 | 22.94 Comm | 0.090146 | 0.090146 | 0.090146 | 0.0 | 4.98 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.05 Other | | 0.1394 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 263 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 : 1252997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252997 -3016.7892 -3016.7892 11912.358 -1081.8854 281.81231 36537.148 -3016.7892 0 1253000 -3016.8274 -3016.8274 14536.009 5142.5763 2721.0558 35744.396 -3016.8274 0 1253100 -3017.0294 -3017.0294 14.982591 -52.873369 -5.8218136 103.64296 -3017.0294 0 1253200 -3017.0298 -3017.0298 11.811117 35.228636 -16.170538 16.375252 -3017.0298 0 1253300 -3017.0299 -3017.0299 8.2004886 -145.22582 -170.8519 340.67919 -3017.0299 0 1253400 -3017.0299 -3017.0299 -0.92938832 -4.8697559 9.5494667 -7.4678757 -3017.0299 0 1253500 -3017.0299 -3017.0299 2.029739 1.6034658 2.5958845 1.8898668 -3017.0299 0 1253600 -3017.0299 -3017.0299 0.10585121 -0.32159196 0.25555888 0.38358672 -3017.0299 0 1253700 -3017.0299 -3017.0299 -0.23582723 0.42958695 -0.50922883 -0.62783982 -3017.0299 0 1253800 -3017.0299 -3017.0299 0.089639344 0.10641326 0.086186341 0.076318426 -3017.0299 0 1253900 -3017.0299 -3017.0299 -0.00013500138 -0.00022061065 -0.00013395843 -5.0435053e-05 -3017.0299 0 1254000 -3017.0299 -3017.0299 1.0047935e-07 5.5334657e-06 -1.7410381e-06 -3.4909896e-06 -3017.0299 0 1254100 -3017.0299 -3017.0299 -1.0225215e-08 1.6226437e-09 -3.4616431e-08 2.318143e-09 -3017.0299 0 1254105 -3017.0299 -3017.0299 -3.4648846e-08 -6.9303721e-08 -1.6181517e-08 -1.84613e-08 -3017.0299 0 Loop time of 2.47802 on 1 procs for 1108 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 = -3016.78921273 -3017.02987333 -3017.02987333 Force two-norm initial, final = 36.2471 7.54401e-11 Force max component initial, final = 34.7276 6.59134e-11 Final line search alpha, max atom move = 1 6.59134e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7988 | 1.7988 | 1.7988 | 0.0 | 72.59 Neigh | 0.29979 | 0.29979 | 0.29979 | 0.0 | 12.10 Comm | 0.092968 | 0.092968 | 0.092968 | 0.0 | 3.75 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.05 Other | | 0.285 | | | 11.50 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 259 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254105 -3017.4769 -3017.4769 -2472.4674 -566.6418 798.42011 -7649.1805 -3017.4769 0 1254200 -3017.4893 -3017.4893 33.672664 49.897917 61.925601 -10.805525 -3017.4893 0 1254300 -3017.4894 -3017.4894 -4.0973847 -15.756326 4.8384733 -1.3743017 -3017.4894 0 1254400 -3017.4894 -3017.4894 -4.9945312 2.8155906 -23.859482 6.0602975 -3017.4894 0 1254500 -3017.4894 -3017.4894 -0.66831535 -1.0686035 -2.1876477 1.2513051 -3017.4894 0 1254600 -3017.4894 -3017.4894 0.018990982 0.0025879364 0.015724697 0.038660313 -3017.4894 0 1254700 -3017.4894 -3017.4894 -0.00073397754 -0.02155833 0.0036216752 0.015734722 -3017.4894 0 1254800 -3017.4894 -3017.4894 -6.4635467e-05 0.00051561182 0.00053269824 -0.0012422165 -3017.4894 0 1254900 -3017.4894 -3017.4894 -4.0900282e-08 -1.0406839e-06 8.43693e-08 8.3361373e-07 -3017.4894 0 1254978 -3017.4894 -3017.4894 -1.896218e-08 4.4290645e-08 -6.52152e-08 -3.5961985e-08 -3017.4894 0 Loop time of 2.01449 on 1 procs for 873 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 = -3017.47691875 -3017.48939985 -3017.48939985 Force two-norm initial, final = 7.63835 1.00451e-10 Force max component initial, final = 7.27434 6.20103e-11 Final line search alpha, max atom move = 1 6.20103e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.473 | 1.473 | 1.473 | 0.0 | 73.12 Neigh | 0.29121 | 0.29121 | 0.29121 | 0.0 | 14.46 Comm | 0.07054 | 0.07054 | 0.07054 | 0.0 | 3.50 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.06 Other | | 0.1783 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254978 -3015.5962 -3015.5962 10537.456 -1382.2975 530.01649 32464.65 -3015.5962 0 1255000 -3015.7641 -3015.7641 511.68644 1450.0508 -501.96386 586.97235 -3015.7641 0 1255100 -3015.7839 -3015.7839 8.0554548 232.89745 0.21243918 -208.94353 -3015.7839 0 1255200 -3015.7851 -3015.7851 -23.664181 -31.539175 -35.120849 -4.3325189 -3015.7851 0 1255300 -3015.7852 -3015.7852 -1.4165382 -4.1141784 0.96599986 -1.1014361 -3015.7852 0 1255400 -3015.7852 -3015.7852 2.0267172 1.9738465 3.4834511 0.62285396 -3015.7852 0 1255448 -3015.7852 -3015.7852 -0.29497688 -0.42241593 -0.34398321 -0.11853148 -3015.7852 0 Loop time of 1.3887 on 1 procs for 470 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 = -3015.59617061 -3015.78518431 -3015.78518431 Force two-norm initial, final = 32.1908 0.00113286 Force max component initial, final = 30.8696 0.000401891 Final line search alpha, max atom move = 1 0.000401891 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79425 | 0.79425 | 0.79425 | 0.0 | 57.19 Neigh | 0.41117 | 0.41117 | 0.41117 | 0.0 | 29.61 Comm | 0.065872 | 0.065872 | 0.065872 | 0.0 | 4.74 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.1166 | | | 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: 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 = 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 : 1255448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255448 -3014.1926 -3014.1926 8824.344 -1850.4609 590.81167 27732.681 -3014.1926 0 1255500 -3014.328 -3014.328 339.8547 589.94772 1100.5844 -670.96799 -3014.328 0 1255600 -3014.3325 -3014.3325 64.551958 667.34593 278.06534 -751.75539 -3014.3325 0 1255700 -3014.3328 -3014.3328 -2.2597027 17.596132 -21.570744 -2.8044962 -3014.3328 0 1255800 -3014.3328 -3014.3328 4.3009028 2.6188078 4.4475296 5.8363708 -3014.3328 0 1255900 -3014.3328 -3014.3328 -5.3627266 -5.5476741 0.45309065 -10.993596 -3014.3328 0 1256000 -3014.3328 -3014.3328 0.5192997 0.33037926 0.77779109 0.44972877 -3014.3328 0 1256100 -3014.3328 -3014.3328 -0.010410598 -0.0046375114 -0.019262353 -0.0073319297 -3014.3328 0 1256200 -3014.3328 -3014.3328 0.000358558 0.00033337748 0.00030258966 0.00043970688 -3014.3328 0 1256300 -3014.3328 -3014.3328 1.3185709e-07 -3.4659164e-07 -2.5242662e-08 7.6740559e-07 -3014.3328 0 1256326 -3014.3328 -3014.3328 -1.2682611e-06 3.2418942e-06 -3.6326861e-06 -3.4139915e-06 -3014.3328 0 Loop time of 2.13186 on 1 procs for 878 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 = -3014.1925551 -3014.33282387 -3014.33282387 Force two-norm initial, final = 27.539 5.67864e-09 Force max component initial, final = 26.3833 3.45727e-09 Final line search alpha, max atom move = 1 3.45727e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4282 | 1.4282 | 1.4282 | 0.0 | 67.00 Neigh | 0.3658 | 0.3658 | 0.3658 | 0.0 | 17.16 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 5.69 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.05 Other | | 0.2152 | | | 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: 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 = 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 : 1256326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256326 -3013.0321 -3013.0321 7312.6603 -1719.238 500.8289 23156.39 -3013.0321 0 1256400 -3013.1292 -3013.1292 -105.38248 326.91706 -722.96093 79.896441 -3013.1292 0 1256500 -3013.1306 -3013.1306 4.6828665 -61.410104 -18.375092 93.833796 -3013.1306 0 1256600 -3013.1307 -3013.1307 -3.0939355 -5.9560619 -4.0960901 0.77034556 -3013.1307 0 1256700 -3013.1307 -3013.1307 -2.3452836 -1.8655782 -1.9757555 -3.1945172 -3013.1307 0 1256800 -3013.1307 -3013.1307 -0.0020761251 -0.011507141 0.018398953 -0.013120187 -3013.1307 0 1256900 -3013.1307 -3013.1307 -0.00044316794 -0.0075606958 0.0016404072 0.0045907848 -3013.1307 0 1256949 -3013.1307 -3013.1307 7.360899e-05 0.00075307491 -0.00027303321 -0.00025921472 -3013.1307 0 Loop time of 1.60155 on 1 procs for 623 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 = -3013.03212742 -3013.13066899 -3013.13066899 Force two-norm initial, final = 22.9949 9.31841e-07 Force max component initial, final = 22.0393 7.17039e-07 Final line search alpha, max atom move = 1 7.17039e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 64.39 Neigh | 0.35593 | 0.35593 | 0.35593 | 0.0 | 22.22 Comm | 0.076854 | 0.076854 | 0.076854 | 0.0 | 4.80 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.1366 | | | 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: 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 = 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 : 1256949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256949 -3012.1075 -3012.1075 5683.5884 -1681.709 339.95699 18392.517 -3012.1075 0 1257000 -3012.1683 -3012.1683 129.39878 231.30547 407.59959 -250.70872 -3012.1683 0 1257100 -3012.1709 -3012.1709 26.059039 3.3211449 -30.821997 105.67797 -3012.1709 0 1257200 -3012.171 -3012.171 4.9256268 3.5871337 8.2713581 2.9183884 -3012.171 0 1257300 -3012.171 -3012.171 -4.4411521 -3.3196304 -5.6504313 -4.3533947 -3012.171 0 1257400 -3012.171 -3012.171 0.30282658 0.71114688 0.40663834 -0.20930547 -3012.171 0 1257500 -3012.171 -3012.171 0.049561111 0.0075132007 -0.17026555 0.31143569 -3012.171 0 1257600 -3012.171 -3012.171 -0.00095497475 0.0017375384 -0.0022492861 -0.0023531765 -3012.171 0 1257700 -3012.171 -3012.171 -1.1544263e-06 8.6853687e-06 4.240577e-06 -1.6389225e-05 -3012.171 0 1257800 -3012.171 -3012.171 -3.6520457e-08 -4.4071534e-08 -5.5130194e-08 -1.0359642e-08 -3012.171 0 1257830 -3012.171 -3012.171 6.5669225e-09 3.6539112e-07 -2.0095003e-07 -1.4474032e-07 -3012.171 0 Loop time of 2.15496 on 1 procs for 881 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 = -3012.10751141 -3012.17101761 -3012.17101761 Force two-norm initial, final = 18.2907 4.2259e-10 Force max component initial, final = 17.5117 3.48007e-10 Final line search alpha, max atom move = 1 3.48007e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 69.26 Neigh | 0.39094 | 0.39094 | 0.39094 | 0.0 | 18.14 Comm | 0.07775 | 0.07775 | 0.07775 | 0.0 | 3.61 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.05 Other | | 0.1924 | | | 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: 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 = 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 : 1257830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257830 -3011.4085 -3011.4085 4347.0113 -1274.9517 316.00056 13999.985 -3011.4085 0 1257900 -3011.4444 -3011.4444 -45.718529 -75.419946 -76.143401 14.407759 -3011.4444 0 1258000 -3011.4455 -3011.4455 -5.9806471 -7.365006 -8.3700121 -2.2069232 -3011.4455 0 1258100 -3011.4455 -3011.4455 -16.360528 -10.164761 -4.5076521 -34.40917 -3011.4455 0 1258200 -3011.4455 -3011.4455 -11.11426 -36.907545 10.131514 -6.5667503 -3011.4455 0 1258300 -3011.4455 -3011.4455 0.31481101 -0.84833864 3.5810139 -1.7882422 -3011.4455 0 1258400 -3011.4455 -3011.4455 -0.24313089 -0.032429002 -0.0094338486 -0.68752981 -3011.4455 0 1258500 -3011.4455 -3011.4455 -0.0021875382 -0.02405275 -0.025441655 0.042931791 -3011.4455 0 1258600 -3011.4455 -3011.4455 -9.9645619e-06 3.0943074e-05 -0.00035160761 0.00029077085 -3011.4455 0 1258700 -3011.4455 -3011.4455 -1.9558769e-06 -1.3434429e-06 -9.9550279e-07 -3.528685e-06 -3011.4455 0 1258734 -3011.4455 -3011.4455 1.970437e-06 1.3495121e-06 2.0197094e-06 2.5420895e-06 -3011.4455 0 Loop time of 2.45498 on 1 procs for 904 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.4084702 -3011.44550273 -3011.44550273 Force two-norm initial, final = 13.9147 3.36921e-09 Force max component initial, final = 13.3335 2.42108e-09 Final line search alpha, max atom move = 1 2.42108e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7192 | 1.7192 | 1.7192 | 0.0 | 70.03 Neigh | 0.32142 | 0.32142 | 0.32142 | 0.0 | 13.09 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 5.24 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.05 Other | | 0.2844 | | | 11.58 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: 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 = 224 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258734 -3010.9266 -3010.9266 2996.9084 -946.26404 282.54985 9654.4392 -3010.9266 0 1258800 -3010.9442 -3010.9442 12.05346 117.3182 -44.032509 -37.125316 -3010.9442 0 1258900 -3010.9445 -3010.9445 10.464223 -16.76444 -34.276219 82.433326 -3010.9445 0 1259000 -3010.9445 -3010.9445 1.6141782 1.8896467 0.8555624 2.0973256 -3010.9445 0 1259100 -3010.9445 -3010.9445 -1.1207589 -3.0261062 0.037646546 -0.37381716 -3010.9445 0 1259200 -3010.9445 -3010.9445 -0.96894186 -1.841051 0.26061053 -1.3263851 -3010.9445 0 1259300 -3010.9445 -3010.9445 0.1317415 0.030115556 0.090801547 0.27430741 -3010.9445 0 1259400 -3010.9445 -3010.9445 0.2623021 0.33510932 0.11300892 0.33878807 -3010.9445 0 1259500 -3010.9445 -3010.9445 0.014776595 -0.056675038 0.017671268 0.083333555 -3010.9445 0 1259600 -3010.9445 -3010.9445 0.00081566562 0.0026619424 -0.0017166667 0.0015017211 -3010.9445 0 1259700 -3010.9445 -3010.9445 0.00019097342 -0.00079522523 0.0014548148 -8.6669274e-05 -3010.9445 0 1259800 -3010.9445 -3010.9445 -1.4510309e-05 -1.9955671e-05 -1.5237074e-05 -8.3381809e-06 -3010.9445 0 1259900 -3010.9445 -3010.9445 -2.3150106e-07 -4.6062216e-08 -7.913836e-07 1.4294263e-07 -3010.9445 0 1259905 -3010.9445 -3010.9445 8.7385462e-08 6.2835032e-08 1.161868e-07 8.3134557e-08 -3010.9445 0 Loop time of 3.39865 on 1 procs for 1171 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 = -3010.92663786 -3010.94447567 -3010.94447567 Force two-norm initial, final = 9.59985 2.53055e-10 Force max component initial, final = 9.19698 1.10698e-10 Final line search alpha, max atom move = 1 1.10698e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5965 | 2.5965 | 2.5965 | 0.0 | 76.40 Neigh | 0.37316 | 0.37316 | 0.37316 | 0.0 | 10.98 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 3.54 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.04 Other | | 0.3071 | | | 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: 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 = 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 : 1259905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259905 -3010.6546 -3010.6546 1731.8806 -370.10275 106.79419 5458.9504 -3010.6546 0 1260000 -3010.6603 -3010.6603 20.471042 20.062875 50.272573 -8.9223208 -3010.6603 0 1260100 -3010.6604 -3010.6604 1.095072 -17.797261 6.42528 14.657197 -3010.6604 0 1260200 -3010.6604 -3010.6604 0.97370513 0.94901323 1.0777084 0.89439372 -3010.6604 0 1260300 -3010.6604 -3010.6604 -1.142881 -1.4221609 -1.2256053 -0.78087664 -3010.6604 0 1260400 -3010.6604 -3010.6604 5.98928e-05 0.009479785 -0.012887138 0.0035870312 -3010.6604 0 1260450 -3010.6604 -3010.6604 0.0061023712 0.020383118 -0.0055002658 0.0034242618 -3010.6604 0 Loop time of 1.66146 on 1 procs for 545 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 = -3010.65462758 -3010.66038609 -3010.66038609 Force two-norm initial, final = 5.41173 2.04277e-05 Force max component initial, final = 5.20114 1.94224e-05 Final line search alpha, max atom move = 1 1.94224e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 72.59 Neigh | 0.2462 | 0.2462 | 0.2462 | 0.0 | 14.82 Comm | 0.065416 | 0.065416 | 0.065416 | 0.0 | 3.94 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.04 Other | | 0.1431 | | | 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: 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 = 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 : 1260450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260450 -3010.5915 -3010.5915 406.26621 -154.36901 56.682542 1316.4851 -3010.5915 0 1260500 -3010.5918 -3010.5918 11.671348 -32.779332 -38.817714 106.61109 -3010.5918 0 1260600 -3010.5918 -3010.5918 -1.5775342 -1.6283351 -1.7558635 -1.3484041 -3010.5918 0 1260700 -3010.5918 -3010.5918 -0.96012351 -2.2887466 -0.40141322 -0.19021074 -3010.5918 0 1260800 -3010.5918 -3010.5918 -0.52037345 -2.1095335 0.056213778 0.49219939 -3010.5918 0 1260900 -3010.5918 -3010.5918 0.38606289 0.77175187 0.82544364 -0.43900685 -3010.5918 0 1261000 -3010.5918 -3010.5918 0.22203644 0.097330777 0.3584189 0.21035966 -3010.5918 0 1261100 -3010.5918 -3010.5918 0.092951856 0.065433407 0.14173917 0.071682994 -3010.5918 0 1261200 -3010.5918 -3010.5918 0.012486404 0.02214525 0.015230235 8.3726314e-05 -3010.5918 0 1261300 -3010.5918 -3010.5918 0.0026401408 0.0019841837 0.002430084 0.0035061546 -3010.5918 0 1261400 -3010.5918 -3010.5918 2.9283088e-06 2.2362005e-06 2.627202e-06 3.9215238e-06 -3010.5918 0 1261434 -3010.5918 -3010.5918 1.5228982e-06 1.28498e-06 -5.8671831e-08 3.3423866e-06 -3010.5918 0 Loop time of 2.27911 on 1 procs for 984 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 = -3010.59145044 -3010.59179478 -3010.59179478 Force two-norm initial, final = 1.31212 3.44133e-09 Force max component initial, final = 1.25443 3.18484e-09 Final line search alpha, max atom move = 1 3.18484e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7985 | 1.7985 | 1.7985 | 0.0 | 78.91 Neigh | 0.16269 | 0.16269 | 0.16269 | 0.0 | 7.14 Comm | 0.1221 | 0.1221 | 0.1221 | 0.0 | 5.36 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.05 Other | | 0.1944 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 94 Dangerous builds = 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 : 1261434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261434 -3010.7348 -3010.7348 -776.65676 334.71312 -30.654615 -2634.0288 -3010.7348 0 1261500 -3010.7362 -3010.7362 -7.1148064 189.87002 9.7051554 -220.9196 -3010.7362 0 1261600 -3010.7362 -3010.7362 0.525234 3.6091383 0.097091335 -2.1305277 -3010.7362 0 1261700 -3010.7362 -3010.7362 -0.40714954 -1.4909654 -0.79263705 1.0621538 -3010.7362 0 1261800 -3010.7362 -3010.7362 -0.0029324493 0.048782212 -0.11199436 0.054414799 -3010.7362 0 1261900 -3010.7362 -3010.7362 0.00029058029 -0.0055165531 0.00064544634 0.0057428476 -3010.7362 0 1262000 -3010.7362 -3010.7362 3.5519035e-05 -0.0015008546 0.0006332845 0.00097412716 -3010.7362 0 1262100 -3010.7362 -3010.7362 7.7792676e-06 -2.6343043e-05 1.4750186e-05 3.493066e-05 -3010.7362 0 1262200 -3010.7362 -3010.7362 -4.2309622e-08 6.0040454e-06 -3.9226238e-06 -2.2083505e-06 -3010.7362 0 1262300 -3010.7362 -3010.7362 1.3804986e-07 1.2835625e-07 7.1857159e-08 2.1393618e-07 -3010.7362 0 1262350 -3010.7362 -3010.7362 1.9809085e-08 9.641487e-08 8.6045823e-08 -1.2303344e-07 -3010.7362 0 Loop time of 2.2082 on 1 procs for 916 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.73478278 -3010.73619467 -3010.73619467 Force two-norm initial, final = 2.62705 1.83685e-10 Force max component initial, final = 2.50993 1.17237e-10 Final line search alpha, max atom move = 1 1.17237e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6887 | 1.6887 | 1.6887 | 0.0 | 76.47 Neigh | 0.136 | 0.136 | 0.136 | 0.0 | 6.16 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 5.61 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.2583 | | | 11.70 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 102 Dangerous builds = 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 : 1262350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262350 -3011.0856 -3011.0856 -2008.9762 672.06792 -149.76566 -6549.2307 -3011.0856 0 1262400 -3011.0941 -3011.0941 124.46688 126.11526 268.48444 -21.199053 -3011.0941 0 1262500 -3011.0944 -3011.0944 -13.357916 -13.751976 -30.332736 4.0109634 -3011.0944 0 1262600 -3011.0944 -3011.0944 -23.694358 -29.632351 -6.0286671 -35.422057 -3011.0944 0 1262700 -3011.0944 -3011.0944 -7.7619379 -9.8646092 -5.4292469 -7.9919577 -3011.0944 0 1262800 -3011.0944 -3011.0944 -2.7009048 -2.9635261 -2.9343838 -2.2048046 -3011.0944 0 1262900 -3011.0944 -3011.0944 -0.37503627 -0.78295855 -1.1892537 0.84710345 -3011.0944 0 1262958 -3011.0944 -3011.0944 0.11096717 0.251588 0.16187915 -0.080565642 -3011.0944 0 Loop time of 1.87538 on 1 procs for 608 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 = -3011.08561853 -3011.09442466 -3011.09442466 Force two-norm initial, final = 6.51262 0.000307158 Force max component initial, final = 6.24039 0.000239693 Final line search alpha, max atom move = 1 0.000239693 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 65.71 Neigh | 0.3583 | 0.3583 | 0.3583 | 0.0 | 19.11 Comm | 0.081592 | 0.081592 | 0.081592 | 0.0 | 4.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.04 Other | | 0.2022 | | | 10.78 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 176 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262958 -3011.6497 -3011.6497 -3227.5914 900.90955 -249.42045 -10334.263 -3011.6497 0 1263000 -3011.6706 -3011.6706 178.32765 424.10012 459.23239 -348.34955 -3011.6706 0 1263100 -3011.6721 -3011.6721 -118.19182 -308.9715 123.40721 -169.01117 -3011.6721 0 1263200 -3011.6721 -3011.6721 -1.528865 0.69586829 -4.4767473 -0.805716 -3011.6721 0 1263300 -3011.6721 -3011.6721 -29.65235 -57.034808 -13.176718 -18.745525 -3011.6721 0 1263400 -3011.6721 -3011.6721 -0.057416741 1.0783503 -1.7730984 0.52249783 -3011.6721 0 1263500 -3011.6721 -3011.6721 0.10577734 0.18762739 0.13849936 -0.0087947211 -3011.6721 0 1263600 -3011.6721 -3011.6721 -0.052045644 -0.0040033532 -0.095554982 -0.056578595 -3011.6721 0 1263700 -3011.6721 -3011.6721 -0.010592982 0.058862482 0.076726222 -0.16736765 -3011.6721 0 1263800 -3011.6721 -3011.6721 2.4657e-06 5.1004499e-05 6.2993652e-06 -4.9906764e-05 -3011.6721 0 1263900 -3011.6721 -3011.6721 4.8880208e-06 5.2672448e-06 2.9031378e-06 6.4936797e-06 -3011.6721 0 1263973 -3011.6721 -3011.6721 2.3551909e-07 7.8762756e-07 -1.1787209e-07 3.6801806e-08 -3011.6721 0 Loop time of 2.59374 on 1 procs for 1015 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 = -3011.6496639 -3011.67210717 -3011.67210717 Force two-norm initial, final = 10.266 7.86371e-10 Force max component initial, final = 9.84578 7.50246e-10 Final line search alpha, max atom move = 1 7.50246e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8708 | 1.8708 | 1.8708 | 0.0 | 72.13 Neigh | 0.37126 | 0.37126 | 0.37126 | 0.0 | 14.31 Comm | 0.077014 | 0.077014 | 0.077014 | 0.0 | 2.97 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0057468 | 0.0057468 | 0.0057468 | 0.0 | 0.22 Other | | 0.2687 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 260 Dangerous builds = 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 : 1263973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263973 -3012.4343 -3012.4343 -4361.3119 1179.7079 -207.85548 -14055.788 -3012.4343 0 1264000 -3012.4729 -3012.4729 253.7678 -2167.7523 2044.0296 885.0261 -3012.4729 0 1264100 -3012.4766 -3012.4766 -32.791445 8.5486104 -109.49002 2.5670717 -3012.4766 0 1264200 -3012.4767 -3012.4767 -52.113297 -22.643132 -81.518777 -52.177983 -3012.4767 0 1264300 -3012.4767 -3012.4767 -3.8435954 -3.3927042 -6.0991363 -2.0389455 -3012.4767 0 1264400 -3012.4767 -3012.4767 -0.49075622 -0.75607876 -0.22914444 -0.48704545 -3012.4767 0 1264500 -3012.4767 -3012.4767 0.044658358 -0.017771767 0.094702015 0.057044826 -3012.4767 0 1264600 -3012.4767 -3012.4767 0.023084817 0.048966258 0.086198523 -0.06591033 -3012.4767 0 1264700 -3012.4767 -3012.4767 0.016615643 -0.032762576 0.097095846 -0.014486343 -3012.4767 0 1264800 -3012.4767 -3012.4767 0.00013679363 0.00015183999 0.00019719337 6.1347532e-05 -3012.4767 0 1264882 -3012.4767 -3012.4767 2.2610483e-07 -2.1397303e-07 8.3244019e-07 5.9847313e-08 -3012.4767 0 Loop time of 2.23375 on 1 procs for 909 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 = -3012.43430796 -3012.47666466 -3012.47666466 Force two-norm initial, final = 13.9585 9.43649e-10 Force max component initial, final = 13.3889 7.92758e-10 Final line search alpha, max atom move = 1 7.92758e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6972 | 1.6972 | 1.6972 | 0.0 | 75.98 Neigh | 0.25045 | 0.25045 | 0.25045 | 0.0 | 11.21 Comm | 0.078595 | 0.078595 | 0.078595 | 0.0 | 3.52 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.05 Other | | 0.2063 | | | 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: 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 = 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 : 1264882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264882 -3013.448 -3013.448 -5642.5427 1320.9688 -472.49753 -17776.099 -3013.448 0 1264900 -3013.5062 -3013.5062 501.99856 -152.90114 1592.9103 65.986473 -3013.5062 0 1265000 -3013.5169 -3013.5169 4.6690918 18.080599 -69.278378 65.205054 -3013.5169 0 1265100 -3013.5169 -3013.5169 -14.720557 151.70508 -94.348896 -101.51785 -3013.5169 0 1265200 -3013.517 -3013.517 2.7659109 36.140533 -15.097724 -12.745077 -3013.517 0 1265300 -3013.517 -3013.517 -2.6824508 0.5598503 -2.0153344 -6.5918683 -3013.517 0 1265400 -3013.517 -3013.517 0.20945841 0.59633592 -0.40501626 0.43705557 -3013.517 0 1265500 -3013.517 -3013.517 0.038215293 0.024955011 0.023790722 0.065900147 -3013.517 0 1265600 -3013.517 -3013.517 -2.1464269e-05 0.0013270374 0.00076977754 -0.0021612077 -3013.517 0 1265700 -3013.517 -3013.517 3.0724176e-06 7.2851316e-06 -2.844624e-06 4.7767453e-06 -3013.517 0 1265744 -3013.517 -3013.517 9.8144024e-09 2.2801934e-08 6.5144375e-09 1.2683548e-10 -3013.517 0 Loop time of 1.63484 on 1 procs for 862 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 = -3013.4480216 -3013.51695937 -3013.51695937 Force two-norm initial, final = 17.6441 1.38075e-10 Force max component initial, final = 16.9283 2.95054e-11 Final line search alpha, max atom move = 1 2.95054e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 73.28 Neigh | 0.24529 | 0.24529 | 0.24529 | 0.0 | 15.00 Comm | 0.060363 | 0.060363 | 0.060363 | 0.0 | 3.69 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.1301 | | | 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: 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 = 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 : 1265744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265744 -3014.702 -3014.702 -6685.1178 1530.5621 -419.57871 -21166.337 -3014.702 0 1265800 -3014.7992 -3014.7992 105.01473 730.29966 -109.00919 -306.24629 -3014.7992 0 1265900 -3014.8027 -3014.8027 21.034813 85.427175 -16.226154 -6.0965839 -3014.8027 0 1266000 -3014.8028 -3014.8028 -3.2745826 7.6087676 -1.8615785 -15.570937 -3014.8028 0 1266100 -3014.8028 -3014.8028 0.29031476 0.32613821 0.28109136 0.26371471 -3014.8028 0 1266200 -3014.8028 -3014.8028 -0.00090937459 0.0097263085 -0.0071226417 -0.0053317906 -3014.8028 0 1266300 -3014.8028 -3014.8028 6.2064957e-06 -9.9754942e-05 -0.0004055912 0.00052396563 -3014.8028 0 1266400 -3014.8028 -3014.8028 7.3531236e-06 8.7953966e-06 2.0343175e-05 -7.0792009e-06 -3014.8028 0 1266500 -3014.8028 -3014.8028 -6.2814988e-08 -3.5606662e-08 -1.2728058e-07 -2.5557719e-08 -3014.8028 0 1266501 -3014.8028 -3014.8028 4.5477814e-08 -2.4312144e-08 1.424236e-07 1.832198e-08 -3014.8028 0 Loop time of 1.71999 on 1 procs for 757 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 = -3014.70199813 -3014.80278558 -3014.80278558 Force two-norm initial, final = 21.0187 1.88807e-10 Force max component initial, final = 20.1502 1.35539e-10 Final line search alpha, max atom move = 1 1.35539e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.298 | 1.298 | 1.298 | 0.0 | 75.47 Neigh | 0.21327 | 0.21327 | 0.21327 | 0.0 | 12.40 Comm | 0.065226 | 0.065226 | 0.065226 | 0.0 | 3.79 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1425 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1266501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266501 -3016.2014 -3016.2014 -7899.8168 1372.6414 -457.1276 -24614.964 -3016.2014 0 1266600 -3016.3381 -3016.3381 690.85516 -717.75394 1006.5401 1783.7794 -3016.3381 0 1266700 -3016.3399 -3016.3399 -25.709204 53.858748 55.294137 -186.2805 -3016.3399 0 1266800 -3016.34 -3016.34 2.3558595 1.6060682 2.4630148 2.9984954 -3016.34 0 1266900 -3016.34 -3016.34 0.35899827 -5.6612936 20.635617 -13.897328 -3016.34 0 1267000 -3016.34 -3016.34 0.079198201 0.23267543 0.084727152 -0.079807985 -3016.34 0 1267100 -3016.34 -3016.34 -0.039610056 -0.021015567 -0.10383646 0.0060218532 -3016.34 0 1267200 -3016.34 -3016.34 -0.016722705 -0.030754239 -0.010036032 -0.0093778435 -3016.34 0 1267300 -3016.34 -3016.34 1.0862946e-07 3.6506689e-07 2.171514e-07 -2.5632991e-07 -3016.34 0 1267328 -3016.34 -3016.34 -2.9044839e-07 -2.1035477e-07 -3.5997476e-07 -3.0101565e-07 -3016.34 0 Loop time of 1.89417 on 1 procs for 827 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 = -3016.20144974 -3016.34003094 -3016.34003094 Force two-norm initial, final = 24.4188 6.19801e-10 Force max component initial, final = 23.4242 3.42421e-10 Final line search alpha, max atom move = 1 3.42421e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 69.17 Neigh | 0.33406 | 0.33406 | 0.33406 | 0.0 | 17.64 Comm | 0.073368 | 0.073368 | 0.073368 | 0.0 | 3.87 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.06 Other | | 0.1753 | | | 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: 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 = 241 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267328 -3017.9458 -3017.9458 -8938.1421 1189.1889 -400.0729 -27603.542 -3017.9458 0 1267400 -3018.1208 -3018.1208 1164.8657 85.254963 2153.4676 1255.8746 -3018.1208 0 1267500 -3018.125 -3018.125 -91.734549 66.697387 -152.06994 -189.83109 -3018.125 0 1267600 -3018.1251 -3018.1251 1.9656552 10.829068 -17.950754 13.018652 -3018.1251 0 1267700 -3018.1251 -3018.1251 2.9699067 -2.0758535 7.3037384 3.6818352 -3018.1251 0 1267800 -3018.1251 -3018.1251 0.86754695 -0.020447352 1.8179018 0.80518643 -3018.1251 0 1267900 -3018.1251 -3018.1251 0.030526846 0.045092827 0.013993186 0.032494524 -3018.1251 0 1268000 -3018.1251 -3018.1251 -0.0214656 -0.031627399 -0.033548356 0.00077895406 -3018.1251 0 1268100 -3018.1251 -3018.1251 -2.4300632e-05 -2.2887894e-05 -2.7535693e-05 -2.247831e-05 -3018.1251 0 1268146 -3018.1251 -3018.1251 1.633092e-08 4.8417529e-08 -3.3822254e-08 3.4397486e-08 -3018.1251 0 Loop time of 2.15798 on 1 procs for 818 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 = -3017.94579488 -3018.12514664 -3018.12514664 Force two-norm initial, final = 27.3782 4.75879e-10 Force max component initial, final = 26.2562 1.06471e-10 Final line search alpha, max atom move = 1 1.06471e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 64.14 Neigh | 0.49959 | 0.49959 | 0.49959 | 0.0 | 23.15 Comm | 0.10459 | 0.10459 | 0.10459 | 0.0 | 4.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.05 Other | | 0.1684 | | | 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: 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 = 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 : 1268146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268146 -3019.9165 -3019.9165 -9923.1063 753.93827 -385.57249 -30137.685 -3019.9165 0 1268200 -3020.1242 -3020.1242 647.13929 59.728392 1118.6015 763.08802 -3020.1242 0 1268300 -3020.1327 -3020.1327 -126.41383 -12.275188 -186.03613 -180.93018 -3020.1327 0 1268400 -3020.133 -3020.133 -29.540537 -80.68504 -25.33142 17.394849 -3020.133 0 1268500 -3020.133 -3020.133 8.344175 5.9802116 9.8803545 9.1719588 -3020.133 0 1268600 -3020.133 -3020.133 -14.938536 -29.581194 -10.292524 -4.9418906 -3020.133 0 1268700 -3020.133 -3020.133 -1.6154478 -2.8333307 3.4954564 -5.508469 -3020.133 0 1268800 -3020.133 -3020.133 0.28027525 -0.90290918 1.1678605 0.57587444 -3020.133 0 1268900 -3020.133 -3020.133 0.00035517588 0.0010115733 -0.013934066 0.01398802 -3020.133 0 1269000 -3020.133 -3020.133 -0.00022923157 0.002086534 -0.0017359418 -0.0010382869 -3020.133 0 1269100 -3020.133 -3020.133 -1.1334514e-07 -4.6371191e-07 2.2481969e-06 -2.1245205e-06 -3020.133 0 1269200 -3020.133 -3020.133 8.9405295e-08 2.4466146e-07 -9.6215875e-08 1.197703e-07 -3020.133 0 1269241 -3020.133 -3020.133 1.7392553e-08 9.1201464e-08 -1.1393403e-07 7.4910228e-08 -3020.133 0 Loop time of 2.84042 on 1 procs for 1095 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 = -3019.91647745 -3020.13300489 -3020.13300489 Force two-norm initial, final = 29.8807 2.69387e-10 Force max component initial, final = 28.6519 1.08264e-10 Final line search alpha, max atom move = 1 1.08264e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0238 | 2.0238 | 2.0238 | 0.0 | 71.25 Neigh | 0.44632 | 0.44632 | 0.44632 | 0.0 | 15.71 Comm | 0.10473 | 0.10473 | 0.10473 | 0.0 | 3.69 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.05 Other | | 0.264 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1269241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269241 -3022.0566 -3022.0566 -10411.607 154.14556 -86.056207 -31302.91 -3022.0566 0 1269300 -3022.2849 -3022.2849 -527.09704 -461.78679 -511.32085 -608.18348 -3022.2849 0 1269400 -3022.2962 -3022.2962 9.4306111 5.7436902 15.264797 7.2833462 -3022.2962 0 1269500 -3022.2963 -3022.2963 28.535636 99.269006 -95.363973 81.701875 -3022.2963 0 1269600 -3022.2963 -3022.2963 1.1618215 2.2093644 0.40406026 0.87203994 -3022.2963 0 1269700 -3022.2963 -3022.2963 -1.7231864 -2.604122 -0.17648859 -2.3889486 -3022.2963 0 1269800 -3022.2963 -3022.2963 0.043778535 0.4459495 -0.1439191 -0.17069479 -3022.2963 0 1269829 -3022.2963 -3022.2963 0.029875134 0.013561534 0.2581923 -0.18212844 -3022.2963 0 Loop time of 1.2149 on 1 procs for 588 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 = -3022.05655016 -3022.29630548 -3022.29630548 Force two-norm initial, final = 31.0566 0.000365806 Force max component initial, final = 29.7433 0.000245205 Final line search alpha, max atom move = 1 0.000245205 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78937 | 0.78937 | 0.78937 | 0.0 | 64.97 Neigh | 0.22909 | 0.22909 | 0.22909 | 0.0 | 18.86 Comm | 0.058435 | 0.058435 | 0.058435 | 0.0 | 4.81 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.05 Other | | 0.1372 | | | 11.29 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: 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 = 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 : 1269829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269829 -3024.2491 -3024.2491 -10467.39 -870.07995 375.15969 -30907.25 -3024.2491 0 1269900 -3024.4808 -3024.4808 -4681.547 -5124.5793 -4680.4844 -4239.5774 -3024.4808 0 1270000 -3024.4868 -3024.4868 -97.90476 -97.854724 -168.2517 -27.607854 -3024.4868 0 1270100 -3024.487 -3024.487 -50.076717 -39.518372 -7.8955844 -102.8162 -3024.487 0 1270200 -3024.4871 -3024.4871 -12.394932 -14.046976 -20.464769 -2.6730502 -3024.4871 0 1270300 -3024.4871 -3024.4871 1.4051425 -3.5123122 1.3370576 6.3906821 -3024.4871 0 1270400 -3024.4871 -3024.4871 0.10188733 0.10973466 0.036144361 0.15978296 -3024.4871 0 1270453 -3024.4871 -3024.4871 -0.046149527 0.033165294 0.060820507 -0.23243438 -3024.4871 0 Loop time of 1.54602 on 1 procs for 624 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 = -3024.24913887 -3024.48705155 -3024.48705155 Force two-norm initial, final = 30.6982 0.000232331 Force max component initial, final = 29.351 0.000220748 Final line search alpha, max atom move = 1 0.000220748 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 70.03 Neigh | 0.30471 | 0.30471 | 0.30471 | 0.0 | 19.71 Comm | 0.048548 | 0.048548 | 0.048548 | 0.0 | 3.14 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.04 Other | | 0.1092 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 Dangerous builds = 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 : 1270453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270453 -3026.3023 -3026.3023 -9701.7295 -2188.5936 1030.7402 -27947.335 -3026.3023 0 1270500 -3026.4881 -3026.4881 3485.7238 1607.6023 5827.6896 3021.8795 -3026.4881 0 1270600 -3026.4986 -3026.4986 169.21992 -39.856742 261.02893 286.48757 -3026.4986 0 1270700 -3026.4987 -3026.4987 -45.447615 -80.378869 0.70518364 -56.669161 -3026.4987 0 1270800 -3026.4988 -3026.4988 2.2568563 -0.39629108 1.2490883 5.9177716 -3026.4988 0 1270900 -3026.4988 -3026.4988 0.90639054 -0.15980797 -0.24519174 3.1241713 -3026.4988 0 1271000 -3026.4988 -3026.4988 0.22331187 0.70711149 -0.13923021 0.10205433 -3026.4988 0 1271100 -3026.4988 -3026.4988 0.085426139 -0.0089685657 0.029388053 0.23585893 -3026.4988 0 1271190 -3026.4988 -3026.4988 1.1099493e-05 -0.0002406615 -0.00069312182 0.0009670818 -3026.4988 0 Loop time of 1.8371 on 1 procs for 737 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 = -3026.30233178 -3026.49876403 -3026.49876403 Force two-norm initial, final = 27.862 2.77878e-06 Force max component initial, final = 26.5258 9.17972e-07 Final line search alpha, max atom move = 1 9.17972e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2676 | 1.2676 | 1.2676 | 0.0 | 69.00 Neigh | 0.3852 | 0.3852 | 0.3852 | 0.0 | 20.97 Comm | 0.066178 | 0.066178 | 0.066178 | 0.0 | 3.60 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.05 Other | | 0.1171 | | | 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: 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 = 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 : 1271190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271190 -3027.942 -3027.942 -7617.1098 -3467.8726 2196.6138 -21580.07 -3027.942 0 1271200 -3028.0347 -3028.0347 -2301.5452 -6580.8186 320.93653 -644.7534 -3028.0347 0 1271300 -3028.0577 -3028.0577 -47.756855 -26.553713 -38.355885 -78.360968 -3028.0577 0 1271400 -3028.0578 -3028.0578 -11.432134 61.095161 92.422795 -187.81436 -3028.0578 0 1271500 -3028.0578 -3028.0578 -2.2058203 2.7174867 -6.0460057 -3.2889419 -3028.0578 0 1271600 -3028.0578 -3028.0578 2.8209828 3.7447001 1.0611683 3.65708 -3028.0578 0 1271700 -3028.0578 -3028.0578 0.0093369462 0.086449622 -0.010035717 -0.048403067 -3028.0578 0 1271787 -3028.0578 -3028.0578 -0.011767052 -0.018324649 -0.0073890874 -0.0095874201 -3028.0578 0 Loop time of 1.63654 on 1 procs for 597 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 = -3027.94195815 -3028.05780486 -3028.05780486 Force two-norm initial, final = 21.8104 2.08438e-05 Force max component initial, final = 20.4726 1.73777e-05 Final line search alpha, max atom move = 1 1.73777e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97105 | 0.97105 | 0.97105 | 0.0 | 59.34 Neigh | 0.4916 | 0.4916 | 0.4916 | 0.0 | 30.04 Comm | 0.065658 | 0.065658 | 0.065658 | 0.0 | 4.01 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.04 Other | | 0.1074 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1271787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271787 -3028.8748 -3028.8748 -4357.2601 -4764.3407 3667.2749 -11974.714 -3028.8748 0 1271800 -3028.9031 -3028.9031 -3884.1126 -3777.4035 -3592.538 -4282.3962 -3028.9031 0 1271900 -3028.9094 -3028.9094 -1.6063223 23.896248 1.1451188 -29.860333 -3028.9094 0 1272000 -3028.9096 -3028.9096 -10.580715 -57.261666 31.336038 -5.8165181 -3028.9096 0 1272100 -3028.9096 -3028.9096 4.7822191 0.99865731 3.4762356 9.8717644 -3028.9096 0 1272200 -3028.9096 -3028.9096 0.22692376 0.062526543 0.3682943 0.24995043 -3028.9096 0 1272300 -3028.9096 -3028.9096 0.17857623 0.38624852 -0.41115495 0.56063511 -3028.9096 0 1272400 -3028.9096 -3028.9096 -0.080840592 -0.069704534 -0.18529194 0.012474695 -3028.9096 0 1272500 -3028.9096 -3028.9096 0.00091919075 0.0010092763 0.00016740813 0.0015808879 -3028.9096 0 1272600 -3028.9096 -3028.9096 -7.8374806e-06 -1.0649761e-05 -1.1488027e-05 -1.3746532e-06 -3028.9096 0 1272700 -3028.9096 -3028.9096 -2.1383521e-07 6.6062478e-08 -7.7061608e-07 6.3047968e-08 -3028.9096 0 1272723 -3028.9096 -3028.9096 1.8666804e-07 3.8667614e-07 1.4546247e-07 2.7865514e-08 -3028.9096 0 Loop time of 2.30912 on 1 procs for 936 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 = -3028.8748027 -3028.90957016 -3028.90957016 Force two-norm initial, final = 13.2049 4.16098e-10 Force max component initial, final = 11.3562 3.66661e-10 Final line search alpha, max atom move = 1 3.66661e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 73.95 Neigh | 0.32001 | 0.32001 | 0.32001 | 0.0 | 13.86 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 4.40 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.04 Other | | 0.1787 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1272723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272723 -3028.957 -3028.957 -312.49862 -5572.8736 5038.5273 -403.14955 -3028.957 0 1272800 -3028.9579 -3028.9579 -22.532633 -22.861137 -9.4923043 -35.244457 -3028.9579 0 1272900 -3028.9579 -3028.9579 -1.0694684 0.71134095 -1.2338495 -2.6858968 -3028.9579 0 1273000 -3028.9579 -3028.9579 -0.32692726 -1.283828 0.44909079 -0.1460446 -3028.9579 0 1273100 -3028.9579 -3028.9579 0.12001857 -0.15344893 0.50049695 0.013007682 -3028.9579 0 1273200 -3028.9579 -3028.9579 0.00098785413 -0.012755086 0.014233989 0.0014846591 -3028.9579 0 1273300 -3028.9579 -3028.9579 0.0006182945 -0.00024126994 -0.00012638072 0.0022225341 -3028.9579 0 1273310 -3028.9579 -3028.9579 1.5164224e-05 -0.00043757281 0.00077298772 -0.00028992225 -3028.9579 0 Loop time of 1.05862 on 1 procs for 587 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 = -3028.9570358 -3028.95788581 -3028.95788581 Force two-norm initial, final = 7.13528 1.21045e-06 Force max component initial, final = 5.28403 7.328e-07 Final line search alpha, max atom move = 1 7.328e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83442 | 0.83442 | 0.83442 | 0.0 | 78.82 Neigh | 0.075497 | 0.075497 | 0.075497 | 0.0 | 7.13 Comm | 0.039838 | 0.039838 | 0.039838 | 0.0 | 3.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.07 Other | | 0.108 | | | 10.20 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: 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 = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273310 -3028.2916 -3028.2916 3234.4948 -6007.2482 5905.5338 9805.1988 -3028.2916 0 1273400 -3028.3139 -3028.3139 112.1275 -186.11545 360.13197 162.36597 -3028.3139 0 1273500 -3028.3143 -3028.3143 -7.3269096 9.2601917 -27.477353 -3.7635679 -3028.3143 0 1273600 -3028.3143 -3028.3143 -3.0271169 0.02959022 1.9343217 -11.045263 -3028.3143 0 1273700 -3028.3143 -3028.3143 -2.7908817 -3.709839 -10.789578 6.1267714 -3028.3143 0 1273800 -3028.3143 -3028.3143 0.65083592 0.99647289 0.9939733 -0.037938448 -3028.3143 0 1273900 -3028.3143 -3028.3143 -0.92317316 0.62120507 -1.1297223 -2.2610023 -3028.3143 0 1274000 -3028.3143 -3028.3143 -0.018287137 -0.021794183 -0.053262712 0.020195484 -3028.3143 0 1274098 -3028.3143 -3028.3143 -0.018629329 0.0056231271 -0.11435061 0.0528395 -3028.3143 0 Loop time of 1.78356 on 1 procs for 788 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 = -3028.29158207 -3028.31431053 -3028.31431053 Force two-norm initial, final = 12.6194 0.000122245 Force max component initial, final = 9.29688 0.00010842 Final line search alpha, max atom move = 1 0.00010842 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2592 | 1.2592 | 1.2592 | 0.0 | 70.60 Neigh | 0.29404 | 0.29404 | 0.29404 | 0.0 | 16.49 Comm | 0.079415 | 0.079415 | 0.079415 | 0.0 | 4.45 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.05 Other | | 0.1498 | | | 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: 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 = 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 : 1274098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274098 -3027.162 -3027.162 5846.4312 -5544.2149 6189.1979 16894.311 -3027.162 0 1274100 -3027.1669 -3027.1669 513.86227 3247.2081 1145.8199 -2851.4412 -3027.1669 0 1274200 -3027.2249 -3027.2249 35.599742 -31.96087 144.01653 -5.256432 -3027.2249 0 1274300 -3027.2251 -3027.2251 -7.4686924 -1.6944062 6.5477506 -27.259422 -3027.2251 0 1274400 -3027.2251 -3027.2251 8.2284351 -5.5601649 50.146112 -19.900642 -3027.2251 0 1274500 -3027.2251 -3027.2251 0.038069339 0.80987351 -0.34524198 -0.35042351 -3027.2251 0 1274600 -3027.2251 -3027.2251 0.029959576 0.19373774 0.045553246 -0.14941225 -3027.2251 0 1274700 -3027.2251 -3027.2251 -0.0093560316 -0.11990376 0.13368854 -0.041852876 -3027.2251 0 1274800 -3027.2251 -3027.2251 0.005480163 0.006498678 0.0061810318 0.0037607792 -3027.2251 0 1274900 -3027.2251 -3027.2251 -3.641624e-05 -2.9899578e-05 -4.7372912e-05 -3.1976231e-05 -3027.2251 0 1274994 -3027.2251 -3027.2251 2.0462772e-07 4.28893e-07 2.218552e-08 1.6280463e-07 -3027.2251 0 Loop time of 2.21672 on 1 procs for 896 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 = -3027.16202329 -3027.22512666 -3027.22512666 Force two-norm initial, final = 18.5826 5.93927e-10 Force max component initial, final = 16.0206 4.0689e-10 Final line search alpha, max atom move = 1 4.0689e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6023 | 1.6023 | 1.6023 | 0.0 | 72.28 Neigh | 0.33215 | 0.33215 | 0.33215 | 0.0 | 14.98 Comm | 0.070745 | 0.070745 | 0.070745 | 0.0 | 3.19 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.05 Other | | 0.2102 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 232 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274994 -3025.8614 -3025.8614 7102.994 -5049.2972 5938.1246 20420.155 -3025.8614 0 1275000 -3025.9203 -3025.9203 278.36472 -2662.1812 5089.8903 -1592.615 -3025.9203 0 1275100 -3025.9479 -3025.9479 75.915975 190.23021 -1.4301002 38.947819 -3025.9479 0 1275200 -3025.9483 -3025.9483 18.036768 72.916609 23.789656 -42.595961 -3025.9483 0 1275300 -3025.9483 -3025.9483 -7.9045491 -11.401282 -7.1115532 -5.2008126 -3025.9483 0 1275400 -3025.9483 -3025.9483 0.033631597 -7.0920553 4.2988658 2.8940843 -3025.9483 0 1275500 -3025.9483 -3025.9483 -0.041623246 0.16200193 0.2791116 -0.56598326 -3025.9483 0 1275600 -3025.9483 -3025.9483 0.077277868 0.547268 -0.55514616 0.23971177 -3025.9483 0 1275700 -3025.9483 -3025.9483 -0.0020585996 0.00023974289 -0.0016017881 -0.0048137537 -3025.9483 0 1275800 -3025.9483 -3025.9483 -1.0440058e-05 -5.1095694e-05 -4.9184425e-05 6.8959945e-05 -3025.9483 0 1275850 -3025.9483 -3025.9483 -1.398382e-08 -6.0032528e-08 2.176423e-07 -1.9956123e-07 -3025.9483 0 Loop time of 1.86726 on 1 procs for 856 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 = -3025.86137738 -3025.94833308 -3025.94833308 Force two-norm initial, final = 21.6149 3.57138e-10 Force max component initial, final = 19.3688 2.06476e-10 Final line search alpha, max atom move = 1 2.06476e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 73.05 Neigh | 0.26357 | 0.26357 | 0.26357 | 0.0 | 14.12 Comm | 0.082886 | 0.082886 | 0.082886 | 0.0 | 4.44 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.05 Other | | 0.1555 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 217 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 : 1275850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275850 -3024.589 -3024.589 7265.7083 -4239.5907 5186.2863 20850.429 -3024.589 0 1275900 -3024.673 -3024.673 -188.89241 -92.683228 -252.65378 -221.34021 -3024.673 0 1276000 -3024.6765 -3024.6765 -28.127039 -33.856363 -32.591799 -17.932954 -3024.6765 0 1276100 -3024.6766 -3024.6766 -39.694025 -28.722879 -76.560159 -13.799037 -3024.6766 0 1276200 -3024.6766 -3024.6766 -4.8650875 -0.11168704 -9.5533671 -4.9302083 -3024.6766 0 1276300 -3024.6766 -3024.6766 -1.1817157 0.17586928 -1.749141 -1.9718753 -3024.6766 0 1276400 -3024.6766 -3024.6766 0.092952123 0.16009783 -0.19542166 0.3141802 -3024.6766 0 1276500 -3024.6766 -3024.6766 0.00022831974 -0.00025362283 0.0012562306 -0.00031764851 -3024.6766 0 1276600 -3024.6766 -3024.6766 -3.238657e-08 1.0131204e-07 -7.10958e-07 5.1248625e-07 -3024.6766 0 1276642 -3024.6766 -3024.6766 4.9034877e-08 7.4167373e-08 -1.0302654e-07 1.759638e-07 -3024.6766 0 Loop time of 1.69652 on 1 procs for 792 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 = -3024.58904159 -3024.67660529 -3024.67660529 Force two-norm initial, final = 21.6613 2.46223e-10 Force max component initial, final = 19.7826 1.66944e-10 Final line search alpha, max atom move = 1 1.66944e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 72.81 Neigh | 0.2496 | 0.2496 | 0.2496 | 0.0 | 14.71 Comm | 0.064107 | 0.064107 | 0.064107 | 0.0 | 3.78 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.05 Other | | 0.1465 | | | 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: 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 = 201 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276642 -3023.4619 -3023.4619 6421.8873 -3597.1048 4311.1066 18551.66 -3023.4619 0 1276700 -3023.5311 -3023.5311 27.606287 -59.288493 63.72045 78.386903 -3023.5311 0 1276800 -3023.5324 -3023.5324 -80.674508 -119.96946 -66.198651 -55.855414 -3023.5324 0 1276900 -3023.5325 -3023.5325 13.895207 -1.6094453 17.795029 25.500039 -3023.5325 0 1277000 -3023.5325 -3023.5325 -11.030083 -4.1555562 -13.753618 -15.181074 -3023.5325 0 1277100 -3023.5325 -3023.5325 -0.19887833 -0.22920257 -0.16500032 -0.2024321 -3023.5325 0 1277200 -3023.5325 -3023.5325 -0.0052010045 0.00035169093 -0.031236385 0.01528168 -3023.5325 0 1277300 -3023.5325 -3023.5325 0.020363006 0.020229504 -0.0022386284 0.043098143 -3023.5325 0 1277400 -3023.5325 -3023.5325 0.00018547504 0.0001760519 0.00019333716 0.00018703606 -3023.5325 0 1277500 -3023.5325 -3023.5325 4.2639969e-07 -2.0562894e-07 1.4002642e-06 8.4563792e-08 -3023.5325 0 1277600 -3023.5325 -3023.5325 1.9606915e-07 1.0750674e-07 2.9271035e-07 1.8799036e-07 -3023.5325 0 1277602 -3023.5325 -3023.5325 1.0467194e-07 6.4485798e-08 1.5519779e-07 9.4332232e-08 -3023.5325 0 Loop time of 2.69238 on 1 procs for 960 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 = -3023.4619278 -3023.53248837 -3023.53248837 Force two-norm initial, final = 19.1978 2.49028e-10 Force max component initial, final = 17.607 1.47329e-10 Final line search alpha, max atom move = 1 1.47329e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9865 | 1.9865 | 1.9865 | 0.0 | 73.78 Neigh | 0.35773 | 0.35773 | 0.35773 | 0.0 | 13.29 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 4.56 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.04 Other | | 0.2239 | | | 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: 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 = 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 : 1277602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277602 -3022.5352 -3022.5352 5418.4105 -2731.3969 3451.7655 15534.863 -3022.5352 0 1277700 -3022.5831 -3022.5831 130.87242 361.85115 -184.56677 215.33289 -3022.5831 0 1277800 -3022.5842 -3022.5842 6.9264978 -15.254778 22.550109 13.484163 -3022.5842 0 1277900 -3022.5843 -3022.5843 -5.9039574 -6.1690458 -2.5657884 -8.9770381 -3022.5843 0 1278000 -3022.5843 -3022.5843 -2.5900608 -10.696269 4.8198255 -1.8937387 -3022.5843 0 1278100 -3022.5843 -3022.5843 -0.12117834 -0.035243072 -0.3036227 -0.024669243 -3022.5843 0 1278200 -3022.5843 -3022.5843 -0.24788248 -0.55477554 -0.19399956 0.0051276661 -3022.5843 0 1278300 -3022.5843 -3022.5843 -0.11380626 -0.23224373 0.10300844 -0.2121835 -3022.5843 0 1278400 -3022.5843 -3022.5843 -0.0023180777 -0.0032098646 -0.0048035387 0.0010591703 -3022.5843 0 1278500 -3022.5843 -3022.5843 6.0206227e-06 -5.2466657e-05 2.8887916e-05 4.164061e-05 -3022.5843 0 1278600 -3022.5843 -3022.5843 -3.7227909e-08 -9.8535283e-08 -7.0361862e-08 5.721342e-08 -3022.5843 0 1278686 -3022.5843 -3022.5843 -5.176902e-08 -5.3059507e-08 -5.6513164e-08 -4.5734389e-08 -3022.5843 0 Loop time of 2.02128 on 1 procs for 1084 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 = -3022.5352002 -3022.58425443 -3022.58425443 Force two-norm initial, final = 15.9845 1.0193e-10 Force max component initial, final = 14.7479 5.36615e-11 Final line search alpha, max atom move = 1 5.36615e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 76.83 Neigh | 0.22562 | 0.22562 | 0.22562 | 0.0 | 11.16 Comm | 0.071236 | 0.071236 | 0.071236 | 0.0 | 3.52 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.06 Other | | 0.1702 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 190 Dangerous builds = 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 : 1278686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278686 -3021.8407 -3021.8407 4115.7314 -2004.2534 2552.3923 11799.055 -3021.8407 0 1278700 -3021.8635 -3021.8635 -284.62769 443.14884 -669.91811 -627.11379 -3021.8635 0 1278800 -3021.8689 -3021.8689 -39.551322 -47.653713 -56.756752 -14.2435 -3021.8689 0 1278900 -3021.869 -3021.869 -24.937681 18.373436 -47.586702 -45.599776 -3021.869 0 1279000 -3021.869 -3021.869 3.4969648 18.584718 -7.6131585 -0.48066471 -3021.869 0 1279100 -3021.869 -3021.869 -0.2086918 -0.74757215 1.0417376 -0.92024083 -3021.869 0 1279157 -3021.869 -3021.869 -0.094290691 -0.18824015 0.12256829 -0.21720021 -3021.869 0 Loop time of 1.00975 on 1 procs for 471 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 = -3021.84072301 -3021.86902728 -3021.86902728 Force two-norm initial, final = 12.1071 0.000479267 Force max component initial, final = 11.204 0.000206244 Final line search alpha, max atom move = 1 0.000206244 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65321 | 0.65321 | 0.65321 | 0.0 | 64.69 Neigh | 0.22114 | 0.22114 | 0.22114 | 0.0 | 21.90 Comm | 0.055122 | 0.055122 | 0.055122 | 0.0 | 5.46 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.05 Other | | 0.07963 | | | 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: 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 = 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 : 1279157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279157 -3021.3915 -3021.3915 2538.531 -1485.9915 1552.7339 7548.8506 -3021.3915 0 1279200 -3021.4025 -3021.4025 -142.25469 409.20458 56.589147 -892.55778 -3021.4025 0 1279300 -3021.4033 -3021.4033 -15.885568 10.093966 -0.0014213841 -57.749248 -3021.4033 0 1279400 -3021.4033 -3021.4033 -1.4019692 -4.5140512 -1.533443 1.8415866 -3021.4033 0 1279500 -3021.4033 -3021.4033 -0.26005685 0.15899971 0.066424706 -1.005595 -3021.4033 0 1279600 -3021.4033 -3021.4033 -0.20254918 -0.064198073 -0.29218372 -0.25126574 -3021.4033 0 1279700 -3021.4033 -3021.4033 -0.14607252 -0.075334463 -0.25206356 -0.11081953 -3021.4033 0 1279800 -3021.4033 -3021.4033 -0.020118771 -0.029026594 0.029888433 -0.061218153 -3021.4033 0 1279899 -3021.4033 -3021.4033 0.0017963094 -0.0058883226 0.020276141 -0.0089988906 -3021.4033 0 Loop time of 1.6108 on 1 procs for 742 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 = -3021.39146106 -3021.40334835 -3021.40334835 Force two-norm initial, final = 7.76973 4.22602e-05 Force max component initial, final = 7.16951 1.92593e-05 Final line search alpha, max atom move = 1 1.92593e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 72.45 Neigh | 0.243 | 0.243 | 0.243 | 0.0 | 15.09 Comm | 0.069927 | 0.069927 | 0.069927 | 0.0 | 4.34 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.05 Other | | 0.1299 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1279899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279899 -3021.1923 -3021.1923 1196.5799 -544.64142 703.58343 3430.7976 -3021.1923 0 1279900 -3021.1925 -3021.1925 -792.60043 -1059.6942 -730.14864 -587.95848 -3021.1925 0 1280000 -3021.1948 -3021.1948 11.937819 12.934469 3.3658587 19.513128 -3021.1948 0 1280100 -3021.1948 -3021.1948 0.51192931 -1.3022338 -0.6903286 3.5283504 -3021.1948 0 1280200 -3021.1948 -3021.1948 -0.33880937 -0.28269785 -0.73802357 0.0042933076 -3021.1948 0 1280300 -3021.1948 -3021.1948 0.21181522 0.29517923 0.16565327 0.17461315 -3021.1948 0 1280399 -3021.1948 -3021.1948 0.010269739 -0.0087552553 0.080298704 -0.040734231 -3021.1948 0 Loop time of 1.5638 on 1 procs for 500 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 = -3021.19232345 -3021.19478737 -3021.19478737 Force two-norm initial, final = 3.50771 0.000103595 Force max component initial, final = 3.25878 7.62765e-05 Final line search alpha, max atom move = 1 7.62765e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0676 | 1.0676 | 1.0676 | 0.0 | 68.27 Neigh | 0.31822 | 0.31822 | 0.31822 | 0.0 | 20.35 Comm | 0.045166 | 0.045166 | 0.045166 | 0.0 | 2.89 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.04 Other | | 0.1321 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1280399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280399 -3021.2432 -3021.2432 -255.48937 126.90705 -147.87125 -745.50391 -3021.2432 0 1280400 -3021.2433 -3021.2433 120.65833 216.61043 120.70701 24.657558 -3021.2433 0 1280500 -3021.2434 -3021.2434 -4.8643828 -1.2241146 -15.798536 2.4295025 -3021.2434 0 1280600 -3021.2434 -3021.2434 -0.76504653 0.84496182 -1.6930858 -1.4470157 -3021.2434 0 1280700 -3021.2434 -3021.2434 -0.30759798 -0.47124493 -1.1011645 0.6496155 -3021.2434 0 1280800 -3021.2434 -3021.2434 -0.0036727765 -0.024987921 -0.016488073 0.030457665 -3021.2434 0 1280900 -3021.2434 -3021.2434 0.019374215 0.012894788 0.032439864 0.012787993 -3021.2434 0 1281000 -3021.2434 -3021.2434 -0.00089735759 0.0047511944 9.2793818e-05 -0.007536061 -3021.2434 0 1281100 -3021.2434 -3021.2434 -0.00034649438 -0.0013002241 -2.9327653e-05 0.00029006861 -3021.2434 0 1281200 -3021.2434 -3021.2434 3.1608161e-08 -6.3483372e-08 -2.187887e-07 3.7709655e-07 -3021.2434 0 1281250 -3021.2434 -3021.2434 4.177349e-07 7.2038102e-07 3.525512e-07 1.8027247e-07 -3021.2434 0 Loop time of 2.06572 on 1 procs for 851 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 = -3021.24324775 -3021.24336329 -3021.24336329 Force two-norm initial, final = 0.761472 7.90018e-10 Force max component initial, final = 0.708165 6.84291e-10 Final line search alpha, max atom move = 1 6.84291e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5875 | 1.5875 | 1.5875 | 0.0 | 76.85 Neigh | 0.14618 | 0.14618 | 0.14618 | 0.0 | 7.08 Comm | 0.11444 | 0.11444 | 0.11444 | 0.0 | 5.54 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.05 Other | | 0.2162 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1281250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281250 -3021.5452 -3021.5452 -1696.8259 797.16516 -1001.6925 -4885.9504 -3021.5452 0 1281300 -3021.5501 -3021.5501 44.72182 142.85725 -98.151183 89.459393 -3021.5501 0 1281400 -3021.5502 -3021.5502 -6.086152 0.32784559 -4.6166327 -13.969669 -3021.5502 0 1281500 -3021.5502 -3021.5502 0.25905892 2.0065676 1.6603477 -2.8897385 -3021.5502 0 1281600 -3021.5502 -3021.5502 4.3939179 6.1841245 5.369611 1.6280182 -3021.5502 0 1281700 -3021.5502 -3021.5502 -0.73040811 -0.42034019 -1.5698802 -0.20100395 -3021.5502 0 1281800 -3021.5502 -3021.5502 -0.90148825 -1.9466974 -0.17432486 -0.58344249 -3021.5502 0 1281900 -3021.5502 -3021.5502 0.097536994 0.38278238 -0.1013318 0.011160405 -3021.5502 0 1282000 -3021.5502 -3021.5502 0.0014828283 -0.16387451 0.0014378396 0.16688516 -3021.5502 0 1282100 -3021.5502 -3021.5502 -0.010391012 -0.0092220359 -0.013331309 -0.008619692 -3021.5502 0 1282200 -3021.5502 -3021.5502 3.3521823e-05 3.5308813e-05 5.5524667e-05 9.7319897e-06 -3021.5502 0 1282300 -3021.5502 -3021.5502 -9.262956e-07 -1.7870367e-05 1.763229e-06 1.3328251e-05 -3021.5502 0 1282400 -3021.5502 -3021.5502 -7.3660403e-07 -6.5681304e-07 5.4859046e-08 -1.6078581e-06 -3021.5502 0 1282431 -3021.5502 -3021.5502 1.930256e-07 4.5693163e-07 3.7537467e-08 8.46077e-08 -3021.5502 0 Loop time of 2.50003 on 1 procs for 1181 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 = -3021.54521445 -3021.55022673 -3021.55022673 Force two-norm initial, final = 4.99005 4.59726e-10 Force max component initial, final = 4.64118 4.34e-10 Final line search alpha, max atom move = 1 4.34e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0191 | 2.0191 | 2.0191 | 0.0 | 80.76 Neigh | 0.16027 | 0.16027 | 0.16027 | 0.0 | 6.41 Comm | 0.077906 | 0.077906 | 0.077906 | 0.0 | 3.12 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.05 Other | | 0.2412 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 126 Dangerous builds = 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 : 1282431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282431 -3022.0965 -3022.0965 -2818.972 1639.3935 -1622.1287 -8474.181 -3022.0965 0 1282500 -3022.1124 -3022.1124 -104.8308 81.132156 20.380495 -416.00504 -3022.1124 0 1282600 -3022.1127 -3022.1127 -23.432175 -9.2876393 -20.446967 -40.561917 -3022.1127 0 1282700 -3022.1127 -3022.1127 -12.532532 2.5417676 -23.312412 -16.82695 -3022.1127 0 1282800 -3022.1127 -3022.1127 -0.21295209 -0.99453041 -0.52109791 0.87677204 -3022.1127 0 1282900 -3022.1127 -3022.1127 0.30056443 1.5140787 0.65351386 -1.2658993 -3022.1127 0 1283000 -3022.1127 -3022.1127 0.14211839 -0.17442012 0.62247454 -0.021699253 -3022.1127 0 1283100 -3022.1127 -3022.1127 0.064175332 0.35945569 -0.21646625 0.049536552 -3022.1127 0 1283174 -3022.1127 -3022.1127 0.90523122 1.0691124 1.2084575 0.4381238 -3022.1127 0 Loop time of 2.07554 on 1 procs for 743 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 = -3022.09649024 -3022.11266515 -3022.11266515 Force two-norm initial, final = 8.69989 0.00159131 Force max component initial, final = 8.04899 0.00114768 Final line search alpha, max atom move = 1 0.00114768 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 72.48 Neigh | 0.32041 | 0.32041 | 0.32041 | 0.0 | 15.44 Comm | 0.070466 | 0.070466 | 0.070466 | 0.0 | 3.40 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.1792 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 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 : 1283174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283174 -3022.8867 -3022.8867 -4197.732 2139.2159 -2584.0331 -12148.379 -3022.8867 0 1283200 -3022.9167 -3022.9167 -681.32125 -1092.3129 -274.74754 -676.90332 -3022.9167 0 1283300 -3022.9199 -3022.9199 -12.48367 217.18916 -275.87612 21.235952 -3022.9199 0 1283400 -3022.92 -3022.92 -9.142765 -14.702587 -10.793036 -1.9326722 -3022.92 0 1283500 -3022.92 -3022.92 10.403554 27.703398 -6.4343748 9.9416386 -3022.92 0 1283600 -3022.92 -3022.92 -0.8957064 5.9100084 2.7015119 -11.298639 -3022.92 0 1283700 -3022.92 -3022.92 -0.00019235057 -0.00025405867 0.00071620443 -0.0010391975 -3022.92 0 1283745 -3022.92 -3022.92 -4.6069335e-06 -0.00023636918 -0.0001208936 0.00034344199 -3022.92 0 Loop time of 1.28555 on 1 procs for 571 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 = -3022.88674051 -3022.92004833 -3022.92004833 Force two-norm initial, final = 12.4724 8.91099e-07 Force max component initial, final = 11.5372 3.26171e-07 Final line search alpha, max atom move = 1 3.26171e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87973 | 0.87973 | 0.87973 | 0.0 | 68.43 Neigh | 0.22279 | 0.22279 | 0.22279 | 0.0 | 17.33 Comm | 0.047184 | 0.047184 | 0.047184 | 0.0 | 3.67 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.135 | | | 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: 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 = 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 : 1283745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283745 -3023.8956 -3023.8956 -5287.2893 2785.5757 -3414.1578 -15233.286 -3023.8956 0 1283800 -3023.947 -3023.947 -1416.1255 -2431.8723 -2067.7561 251.25179 -3023.947 0 1283900 -3023.9488 -3023.9488 53.925708 34.042967 136.44709 -8.7129362 -3023.9488 0 1284000 -3023.9489 -3023.9489 -10.318845 -27.945134 29.974575 -32.985978 -3023.9489 0 1284100 -3023.9489 -3023.9489 5.633057 2.0947911 11.248212 3.5561675 -3023.9489 0 1284200 -3023.9489 -3023.9489 -0.56594707 -0.071957042 -2.5253197 0.89943553 -3023.9489 0 1284300 -3023.9489 -3023.9489 -1.2789347 -1.7634869 -0.41428708 -1.6590301 -3023.9489 0 1284400 -3023.9489 -3023.9489 -0.071924924 -0.53018772 -0.1286689 0.44308185 -3023.9489 0 1284500 -3023.9489 -3023.9489 -0.26562963 -0.23976857 -0.12600693 -0.43111341 -3023.9489 0 1284600 -3023.9489 -3023.9489 -0.00045257542 0.0028101307 -0.001635377 -0.0025324799 -3023.9489 0 1284700 -3023.9489 -3023.9489 -1.2028375e-05 7.9506104e-05 0.00013002303 -0.00024561426 -3023.9489 0 1284782 -3023.9489 -3023.9489 7.4953994e-07 -2.8603777e-06 1.1905605e-07 4.9899415e-06 -3023.9489 0 Loop time of 2.44619 on 1 procs for 1037 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 = -3023.89556594 -3023.94888834 -3023.94888834 Force two-norm initial, final = 15.6906 7.86234e-09 Force max component initial, final = 14.464 4.73808e-09 Final line search alpha, max atom move = 1 4.73808e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7239 | 1.7239 | 1.7239 | 0.0 | 70.47 Neigh | 0.37947 | 0.37947 | 0.37947 | 0.0 | 15.51 Comm | 0.10824 | 0.10824 | 0.10824 | 0.0 | 4.42 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.05 Other | | 0.233 | | | 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: 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 = 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 : 1284782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284782 -3025.0822 -3025.0822 -6059.9531 3307.9585 -4162.0509 -17325.767 -3025.0822 0 1284800 -3025.1438 -3025.1438 274.5559 1266.6653 -805.51265 362.51503 -3025.1438 0 1284900 -3025.1541 -3025.1541 150.95202 29.796922 59.191464 363.86768 -3025.1541 0 1285000 -3025.1543 -3025.1543 -139.2448 -139.51058 -164.18637 -114.03743 -3025.1543 0 1285100 -3025.1543 -3025.1543 -0.12051036 0.8677787 -4.3919768 3.162667 -3025.1543 0 1285200 -3025.1543 -3025.1543 -0.41786101 0.43124629 -0.57554664 -1.1092827 -3025.1543 0 1285300 -3025.1543 -3025.1543 -0.24821087 -0.28807705 -0.22706716 -0.22948841 -3025.1543 0 1285400 -3025.1543 -3025.1543 -0.0050115488 -0.005741989 -0.011499931 0.0022072732 -3025.1543 0 1285500 -3025.1543 -3025.1543 0.021064935 0.015598993 0.05647372 -0.0088779066 -3025.1543 0 1285600 -3025.1543 -3025.1543 4.7092789e-05 5.7054198e-05 4.2955162e-05 4.1269009e-05 -3025.1543 0 1285683 -3025.1543 -3025.1543 1.8379917e-07 1.0199951e-07 1.9341959e-07 2.559784e-07 -3025.1543 0 Loop time of 2.1362 on 1 procs for 901 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 = -3025.08220692 -3025.15431982 -3025.15431982 Force two-norm initial, final = 17.9465 3.95894e-10 Force max component initial, final = 16.4466 2.42999e-10 Final line search alpha, max atom move = 1 2.42999e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5077 | 1.5077 | 1.5077 | 0.0 | 70.58 Neigh | 0.31239 | 0.31239 | 0.31239 | 0.0 | 14.62 Comm | 0.093652 | 0.093652 | 0.093652 | 0.0 | 4.38 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.05 Other | | 0.2212 | | | 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: 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 = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285683 -3026.3692 -3026.3692 -6423.8954 4021.4921 -4798.974 -18494.204 -3026.3692 0 1285700 -3026.4404 -3026.4404 201.86135 -519.91114 620.8222 504.67299 -3026.4404 0 1285800 -3026.4514 -3026.4514 8.9876222 155.68015 -165.47276 36.75548 -3026.4514 0 1285900 -3026.4515 -3026.4515 -10.27751 145.96642 -87.72362 -89.075327 -3026.4515 0 1286000 -3026.4515 -3026.4515 -2.473759 -6.0954846 -4.8980434 3.5722509 -3026.4515 0 1286100 -3026.4515 -3026.4515 4.6273964 4.3426902 5.7822922 3.7572069 -3026.4515 0 1286200 -3026.4515 -3026.4515 2.8574382 5.2264794 1.2370283 2.1088069 -3026.4515 0 1286300 -3026.4515 -3026.4515 0.40604718 0.3044862 -0.40481738 1.3184727 -3026.4515 0 1286400 -3026.4515 -3026.4515 0.20183916 0.25850466 0.17129327 0.17571955 -3026.4515 0 Loop time of 1.90828 on 1 procs for 717 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 = -3026.3692037 -3026.45151775 -3026.45151775 Force two-norm initial, final = 19.3152 0.000338434 Force max component initial, final = 17.5506 0.000245206 Final line search alpha, max atom move = 1 0.000245206 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 69.70 Neigh | 0.30792 | 0.30792 | 0.30792 | 0.0 | 16.14 Comm | 0.07224 | 0.07224 | 0.07224 | 0.0 | 3.79 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.04 Other | | 0.1971 | | | 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: 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 = 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 : 1286400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286400 -3027.6167 -3027.6167 -5957.9398 4722.2238 -5306.3905 -17289.653 -3027.6167 0 1286500 -3027.6912 -3027.6912 -150.58504 -104.36552 -135.20014 -212.18945 -3027.6912 0 1286600 -3027.6916 -3027.6916 18.764527 -29.479198 34.727725 51.045054 -3027.6916 0 1286700 -3027.6916 -3027.6916 2.0206277 1.4538001 2.4759881 2.132095 -3027.6916 0 1286800 -3027.6916 -3027.6916 2.0443221 1.6726678 1.6787699 2.7815285 -3027.6916 0 1286900 -3027.6916 -3027.6916 -0.33385557 0.043403151 -0.77408126 -0.2708886 -3027.6916 0 1287000 -3027.6916 -3027.6916 0.012291685 -0.14238684 0.16072258 0.018539317 -3027.6916 0 1287100 -3027.6916 -3027.6916 -0.0036042207 -0.0017256416 0.040925108 -0.050012128 -3027.6916 0 1287200 -3027.6916 -3027.6916 0.00019959572 0.00017408486 -6.0023785e-05 0.00048472609 -3027.6916 0 1287300 -3027.6916 -3027.6916 -7.057975e-07 -4.2954471e-06 3.9011671e-06 -1.7231125e-06 -3027.6916 0 1287366 -3027.6916 -3027.6916 -3.0716575e-07 4.3473232e-07 -1.3595761e-06 3.3464886e-09 -3027.6916 0 Loop time of 2.9382 on 1 procs for 966 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 = -3027.61671595 -3027.69159855 -3027.69159855 Force two-norm initial, final = 18.484 1.36089e-09 Force max component initial, final = 16.4025 1.2896e-09 Final line search alpha, max atom move = 1 1.2896e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2708 | 2.2708 | 2.2708 | 0.0 | 77.29 Neigh | 0.28201 | 0.28201 | 0.28201 | 0.0 | 9.60 Comm | 0.10788 | 0.10788 | 0.10788 | 0.0 | 3.67 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.04 Other | | 0.276 | | | 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: 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 = 180 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287366 -3028.6096 -3028.6096 -4748.3443 5106.8373 -5625.8282 -13726.042 -3028.6096 0 1287400 -3028.6532 -3028.6532 208.68924 1072.5174 -688.55127 242.10156 -3028.6532 0 1287500 -3028.6559 -3028.6559 -51.902477 53.393154 -247.00222 37.901635 -3028.6559 0 1287600 -3028.6561 -3028.6561 -4.196625 21.593124 -43.211548 9.0285496 -3028.6561 0 1287700 -3028.6561 -3028.6561 -8.0394215 -9.8978991 -22.279947 8.059582 -3028.6561 0 1287800 -3028.6561 -3028.6561 0.092181476 0.36268397 -0.15588277 0.069743228 -3028.6561 0 1287865 -3028.6561 -3028.6561 -0.028899624 -0.1255914 0.024158184 0.014734344 -3028.6561 0 Loop time of 1.71005 on 1 procs for 499 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 = -3028.60960067 -3028.65606144 -3028.65606144 Force two-norm initial, final = 15.4391 0.000139541 Force max component initial, final = 13.0181 0.000119065 Final line search alpha, max atom move = 1 0.000119065 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 63.40 Neigh | 0.422 | 0.422 | 0.422 | 0.0 | 24.68 Comm | 0.058146 | 0.058146 | 0.058146 | 0.0 | 3.40 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.03 Other | | 0.145 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1287865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287865 -3029.0678 -3029.0678 -2052.5026 5494.3396 -5407.2985 -6244.5488 -3029.0678 0 1287900 -3029.0774 -3029.0774 226.33115 -541.13688 1041.717 178.41334 -3029.0774 0 1288000 -3029.078 -3029.078 -52.632786 -43.56567 133.6908 -248.02349 -3029.078 0 1288100 -3029.078 -3029.078 18.053189 60.452986 5.0286124 -11.322032 -3029.078 0 1288200 -3029.078 -3029.078 -1.4726123 -0.179799 0.94516913 -5.183207 -3029.078 0 1288300 -3029.078 -3029.078 -0.025004692 -0.087529815 -0.036192843 0.048708582 -3029.078 0 1288400 -3029.078 -3029.078 0.017035619 0.028352043 -0.0013135745 0.024068388 -3029.078 0 1288500 -3029.078 -3029.078 8.4433587e-05 -0.0012298514 0.00052165007 0.00096150205 -3029.078 0 1288545 -3029.078 -3029.078 1.7455313e-05 -0.00010766647 -6.5849989e-06 0.0001666174 -3029.078 0 Loop time of 1.9453 on 1 procs for 680 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 = -3029.06780068 -3029.07804993 -3029.07804993 Force two-norm initial, final = 9.59464 2.29325e-07 Force max component initial, final = 5.92124 1.57997e-07 Final line search alpha, max atom move = 1 1.57997e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4363 | 1.4363 | 1.4363 | 0.0 | 73.83 Neigh | 0.22027 | 0.22027 | 0.22027 | 0.0 | 11.32 Comm | 0.093672 | 0.093672 | 0.093672 | 0.0 | 4.82 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.04 Other | | 0.194 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 172 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288545 -3028.7368 -3028.7368 1842.4021 5446.7858 -4652.3304 4732.7509 -3028.7368 0 1288600 -3028.7424 -3028.7424 -106.55866 -128.33563 -346.03573 154.69538 -3028.7424 0 1288700 -3028.7425 -3028.7425 0.68320501 28.578474 -37.300044 10.771185 -3028.7425 0 1288800 -3028.7425 -3028.7425 3.3490671 3.7057391 -12.920615 19.262077 -3028.7425 0 1288900 -3028.7425 -3028.7425 -0.5156769 -1.1834672 0.10290978 -0.46647333 -3028.7425 0 1289000 -3028.7425 -3028.7425 -0.10712249 -0.11308951 -0.055621725 -0.15265622 -3028.7425 0 1289100 -3028.7425 -3028.7425 -0.059162698 0.023088418 -0.11391221 -0.0866643 -3028.7425 0 1289200 -3028.7425 -3028.7425 0.032908584 -0.0071452386 0.080667153 0.025203838 -3028.7425 0 1289300 -3028.7425 -3028.7425 -0.0083422028 -0.0076073665 -0.0030909564 -0.014328286 -3028.7425 0 1289355 -3028.7425 -3028.7425 -9.040566e-07 4.1346184e-05 -3.6685988e-05 -7.3723665e-06 -3028.7425 0 Loop time of 1.62374 on 1 procs for 810 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 = -3028.73684715 -3028.74253811 -3028.74253811 Force two-norm initial, final = 8.26532 9.00018e-08 Force max component initial, final = 5.16433 3.91998e-08 Final line search alpha, max atom move = 1 3.91998e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1628 | 1.1628 | 1.1628 | 0.0 | 71.61 Neigh | 0.23824 | 0.23824 | 0.23824 | 0.0 | 14.67 Comm | 0.050682 | 0.050682 | 0.050682 | 0.0 | 3.12 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.1709 | | | 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: 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 = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289355 -3027.545 -3027.545 6245.6937 4829.1161 -3446.7017 17354.667 -3027.545 0 1289400 -3027.606 -3027.606 -679.10572 208.16036 -2052.3015 -193.17597 -3027.606 0 1289500 -3027.6099 -3027.6099 -79.823713 -69.03044 -167.88747 -2.5532312 -3027.6099 0 1289600 -3027.6099 -3027.6099 -10.277518 -2.3807266 2.144412 -30.596238 -3027.6099 0 1289700 -3027.6099 -3027.6099 -12.293673 -17.498301 -13.288588 -6.0941311 -3027.6099 0 1289800 -3027.6099 -3027.6099 -1.0958471 -1.5654943 -0.8008691 -0.92117782 -3027.6099 0 1289900 -3027.6099 -3027.6099 0.097530063 0.71844158 0.22667309 -0.65252448 -3027.6099 0 1290000 -3027.6099 -3027.6099 -0.0086511054 -0.012255457 -0.040573995 0.026876136 -3027.6099 0 1290100 -3027.6099 -3027.6099 -0.03543912 -0.04665852 -0.020119387 -0.039539451 -3027.6099 0 1290200 -3027.6099 -3027.6099 -1.4864792e-05 -3.3992464e-05 1.589835e-05 -2.6500263e-05 -3027.6099 0 1290232 -3027.6099 -3027.6099 -1.4362967e-05 -3.5524975e-05 -2.5848481e-05 1.8284555e-05 -3027.6099 0 Loop time of 1.59123 on 1 procs for 877 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 = -3027.54501798 -3027.60991744 -3027.60991744 Force two-norm initial, final = 18.1649 4.55677e-08 Force max component initial, final = 16.4559 3.36925e-08 Final line search alpha, max atom move = 1 3.36925e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 72.16 Neigh | 0.24222 | 0.24222 | 0.24222 | 0.0 | 15.22 Comm | 0.060439 | 0.060439 | 0.060439 | 0.0 | 3.80 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1392 | | | 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: 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 = 214 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 : 1290232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290232 -3025.6841 -3025.6841 10125.13 3794.4038 -2067.7539 28648.739 -3025.6841 0 1290300 -3025.8459 -3025.8459 16.662419 112.17875 98.520102 -160.7116 -3025.8459 0 1290400 -3025.8496 -3025.8496 25.612603 -2.4277038 29.317154 49.948359 -3025.8496 0 1290500 -3025.8496 -3025.8496 21.399312 -0.33362448 56.382213 8.149347 -3025.8496 0 1290600 -3025.8496 -3025.8496 -1.605595 -1.7582823 -1.8338887 -1.2246139 -3025.8496 0 1290700 -3025.8496 -3025.8496 -0.62878374 -0.84568903 -0.47088843 -0.56977375 -3025.8496 0 1290758 -3025.8496 -3025.8496 0.081156289 0.24900067 -0.075147802 0.069615995 -3025.8496 0 Loop time of 1.32212 on 1 procs for 526 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 = -3025.68408685 -3025.8496303 -3025.8496303 Force two-norm initial, final = 28.7835 0.000259903 Force max component initial, final = 27.1719 0.000236272 Final line search alpha, max atom move = 1 0.000236272 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88174 | 0.88174 | 0.88174 | 0.0 | 66.69 Neigh | 0.28308 | 0.28308 | 0.28308 | 0.0 | 21.41 Comm | 0.051272 | 0.051272 | 0.051272 | 0.0 | 3.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.1053 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 230 Dangerous builds = 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 : 1290758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290758 -3023.4888 -3023.4888 12377.969 2128.7714 -1099.8574 36104.993 -3023.4888 0 1290800 -3023.7274 -3023.7274 -579.38522 -869.11746 -1689.2764 820.23818 -3023.7274 0 1290900 -3023.7371 -3023.7371 35.239847 -10.222069 9.9724798 105.96913 -3023.7371 0 1291000 -3023.738 -3023.738 -85.866797 -191.07584 -59.480405 -7.0441423 -3023.738 0 1291100 -3023.738 -3023.738 -0.41572496 1.7780585 -0.67354823 -2.3516852 -3023.738 0 1291200 -3023.738 -3023.738 -0.12814585 -0.4677861 0.26713518 -0.18378662 -3023.738 0 1291300 -3023.738 -3023.738 0.76926773 0.21323899 1.3989323 0.69563195 -3023.738 0 1291400 -3023.738 -3023.738 -0.00032107693 -0.0031692545 -0.0083774544 0.010583478 -3023.738 0 1291500 -3023.738 -3023.738 0.00031386359 9.3030624e-05 0.00045903546 0.00038952469 -3023.738 0 1291600 -3023.738 -3023.738 -3.5189276e-06 -2.9701736e-06 -2.5639098e-06 -5.0226993e-06 -3023.738 0 1291602 -3023.738 -3023.738 1.5378945e-07 -1.4138997e-06 1.29639e-06 5.788781e-07 -3023.738 0 Loop time of 2.18042 on 1 procs for 844 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 = -3023.48880454 -3023.73802675 -3023.73802675 Force two-norm initial, final = 35.944 3.22235e-09 Force max component initial, final = 34.2575 1.34237e-09 Final line search alpha, max atom move = 1 1.34237e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 67.16 Neigh | 0.40083 | 0.40083 | 0.40083 | 0.0 | 18.38 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 5.08 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.05 Other | | 0.2034 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291602 -3021.2485 -3021.2485 13124.563 633.43714 -193.47162 38933.724 -3021.2485 0 1291700 -3021.5292 -3021.5292 -165.48392 -307.00962 -83.033272 -106.40886 -3021.5292 0 1291800 -3021.5311 -3021.5311 -132.2342 -42.0826 -138.46818 -216.15182 -3021.5311 0 1291900 -3021.5311 -3021.5311 -18.991305 -36.418571 -10.200262 -10.355083 -3021.5311 0 1292000 -3021.5312 -3021.5312 2.9098215 2.5211037 2.631408 3.5769527 -3021.5312 0 1292100 -3021.5312 -3021.5312 -2.9985914 -3.1924063 -3.4687351 -2.3346326 -3021.5312 0 1292200 -3021.5312 -3021.5312 -0.27564592 -0.8873429 0.89048444 -0.83007931 -3021.5312 0 1292231 -3021.5312 -3021.5312 0.70515221 0.1981004 0.8786899 1.0386663 -3021.5312 0 Loop time of 1.45819 on 1 procs for 629 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 = -3021.24853184 -3021.53115527 -3021.53115527 Force two-norm initial, final = 38.6764 0.00145041 Force max component initial, final = 36.9601 0.000985941 Final line search alpha, max atom move = 1 0.000985941 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91231 | 0.91231 | 0.91231 | 0.0 | 62.56 Neigh | 0.34156 | 0.34156 | 0.34156 | 0.0 | 23.42 Comm | 0.066894 | 0.066894 | 0.066894 | 0.0 | 4.59 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.04 Other | | 0.1366 | | | 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 = 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 : 1292231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292231 -3019.1365 -3019.1365 12802.768 -440.7294 273.32189 38575.712 -3019.1365 0 1292300 -3019.4013 -3019.4013 -702.68682 -451.19344 -441.38823 -1215.4788 -3019.4013 0 1292400 -3019.4081 -3019.4081 19.228895 12.35235 96.995822 -51.661487 -3019.4081 0 1292500 -3019.4083 -3019.4083 -0.030453607 -3.2303236 -3.0509903 6.1899531 -3019.4083 0 1292600 -3019.4084 -3019.4084 14.218584 29.526781 7.2812848 5.8476869 -3019.4084 0 1292700 -3019.4084 -3019.4084 0.33332487 1.8379058 0.29078741 -1.1287186 -3019.4084 0 1292788 -3019.4084 -3019.4084 -0.41717457 0.18265162 -1.2368786 -0.19729672 -3019.4084 0 Loop time of 1.58456 on 1 procs for 557 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 = -3019.13650555 -3019.40836243 -3019.40836243 Force two-norm initial, final = 38.2886 0.00148035 Force max component initial, final = 36.6404 0.00117541 Final line search alpha, max atom move = 1 0.00117541 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97491 | 0.97491 | 0.97491 | 0.0 | 61.53 Neigh | 0.38275 | 0.38275 | 0.38275 | 0.0 | 24.15 Comm | 0.063915 | 0.063915 | 0.063915 | 0.0 | 4.03 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.1622 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 297 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 : 1292788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292788 -3017.2345 -3017.2345 11816.615 -1198.8369 519.35724 36129.324 -3017.2345 0 1292800 -3017.4252 -3017.4252 394.27575 -17.687616 1506.6718 -306.15693 -3017.4252 0 1292900 -3017.4689 -3017.4689 282.46096 -558.51581 526.12247 879.77622 -3017.4689 0 1293000 -3017.4701 -3017.4701 -12.195697 -16.59336 -13.930292 -6.0634374 -3017.4701 0 1293100 -3017.4702 -3017.4702 -4.6929156 -0.22755961 -12.657751 -1.1934359 -3017.4702 0 1293200 -3017.4702 -3017.4702 -0.082680663 -0.38132471 1.3317927 -1.1985099 -3017.4702 0 1293300 -3017.4702 -3017.4702 0.22600711 0.71802755 -0.88166398 0.84165775 -3017.4702 0 1293400 -3017.4702 -3017.4702 0.011730599 0.030186661 0.01235323 -0.0073480958 -3017.4702 0 1293500 -3017.4702 -3017.4702 -2.3440757e-05 5.6904226e-05 -8.3946564e-05 -4.3279933e-05 -3017.4702 0 1293600 -3017.4702 -3017.4702 -8.1622512e-07 -7.8296368e-07 -9.0214396e-07 -7.6356772e-07 -3017.4702 0 1293639 -3017.4702 -3017.4702 9.4630451e-07 1.1394036e-06 2.5786004e-07 1.4416499e-06 -3017.4702 0 Loop time of 1.96259 on 1 procs for 851 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 = -3017.23454955 -3017.47017095 -3017.47017095 Force two-norm initial, final = 35.8428 1.76735e-09 Force max component initial, final = 34.3359 1.37004e-09 Final line search alpha, max atom move = 1 1.37004e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3883 | 1.3883 | 1.3883 | 0.0 | 70.74 Neigh | 0.24465 | 0.24465 | 0.24465 | 0.0 | 12.47 Comm | 0.10627 | 0.10627 | 0.10627 | 0.0 | 5.41 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.2223 | | | 11.33 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: 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 = 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 : 1293639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293639 -3017.9919 -3017.9919 -2825.8814 -659.37341 932.13093 -8750.4016 -3017.9919 0 1293700 -3018.0082 -3018.0082 321.99402 -468.17617 401.92792 1032.2303 -3018.0082 0 1293800 -3018.0087 -3018.0087 -152.36214 -41.620983 -229.6844 -185.78103 -3018.0087 0 1293900 -3018.0087 -3018.0087 -16.496428 0.44669904 -51.994329 2.0583463 -3018.0087 0 1294000 -3018.0087 -3018.0087 0.82015773 -1.382801 -0.30882792 4.1521021 -3018.0087 0 1294100 -3018.0087 -3018.0087 0.22492695 -1.544524 0.9386588 1.2806461 -3018.0087 0 1294200 -3018.0087 -3018.0087 -0.018274845 -0.0094456753 -0.032833191 -0.012545668 -3018.0087 0 1294300 -3018.0087 -3018.0087 0.00097970555 -0.0011818153 0.00049411922 0.0036268127 -3018.0087 0 1294400 -3018.0087 -3018.0087 0.00082106288 0.0007839441 0.00084244699 0.00083679754 -3018.0087 0 1294481 -3018.0087 -3018.0087 0.00083678871 0.00047280488 0.00095172571 0.0010858355 -3018.0087 0 Loop time of 2.71795 on 1 procs for 842 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 = -3017.99188167 -3018.00873693 -3018.00873693 Force two-norm initial, final = 8.74932 1.58173e-06 Force max component initial, final = 8.32055 1.0325e-06 Final line search alpha, max atom move = 1 1.0325e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9497 | 1.9497 | 1.9497 | 0.0 | 71.73 Neigh | 0.3768 | 0.3768 | 0.3768 | 0.0 | 13.86 Comm | 0.16485 | 0.16485 | 0.16485 | 0.0 | 6.07 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.010214 | 0.010214 | 0.010214 | 0.0 | 0.38 Other | | 0.2162 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 192 Dangerous builds = 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 : 1294481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294481 -3016.122 -3016.122 10536.72 -1558.3303 819.85957 32348.63 -3016.122 0 1294500 -3016.2838 -3016.2838 -3306.9949 2126.6482 -6085.7188 -5961.9141 -3016.2838 0 1294600 -3016.307 -3016.307 -64.934267 -296.46747 -1072.625 1174.2897 -3016.307 0 1294700 -3016.3083 -3016.3083 -11.160936 -20.069639 -7.2409557 -6.1722127 -3016.3083 0 1294800 -3016.3084 -3016.3084 -16.987023 -42.897594 -24.071938 16.008462 -3016.3084 0 1294900 -3016.3084 -3016.3084 3.1814807 0.78841471 36.563608 -27.80758 -3016.3084 0 1295000 -3016.3084 -3016.3084 0.53466848 -0.68354804 0.23354406 2.0540094 -3016.3084 0 1295100 -3016.3084 -3016.3084 -0.52831395 -0.51119736 -1.3255799 0.2518354 -3016.3084 0 1295200 -3016.3084 -3016.3084 0.20412238 0.57460487 1.0766782 -1.0389159 -3016.3084 0 1295300 -3016.3084 -3016.3084 -0.079613045 -0.38032264 0.24325762 -0.10177412 -3016.3084 0 1295400 -3016.3084 -3016.3084 0.031762433 -0.0059017369 0.052821291 0.048367746 -3016.3084 0 1295402 -3016.3084 -3016.3084 -0.014250043 -0.013224036 -0.040594589 0.011068497 -3016.3084 0 Loop time of 2.34819 on 1 procs for 921 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 = -3016.12201771 -3016.30836653 -3016.30836653 Force two-norm initial, final = 32.0766 4.7362e-05 Force max component initial, final = 30.7548 3.86115e-05 Final line search alpha, max atom move = 1 3.86115e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5827 | 1.5827 | 1.5827 | 0.0 | 67.40 Neigh | 0.42607 | 0.42607 | 0.42607 | 0.0 | 18.14 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 6.03 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.04 Other | | 0.1966 | | | 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: 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 = 283 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295402 -3014.7138 -3014.7138 8801.014 -1941.4263 780.08115 27564.387 -3014.7138 0 1295500 -3014.8506 -3014.8506 42.214358 78.450825 -69.702739 117.89499 -3014.8506 0 1295600 -3014.8529 -3014.8529 -10.632759 -63.687754 -39.031019 70.820495 -3014.8529 0 1295700 -3014.8529 -3014.8529 1.8316591 0.6606292 -2.3999649 7.2343128 -3014.8529 0 1295800 -3014.8529 -3014.8529 -5.8623718 -1.9650481 7.4685378 -23.090605 -3014.8529 0 1295900 -3014.8529 -3014.8529 -0.84753243 -1.2302646 2.2903492 -3.6026819 -3014.8529 0 1296000 -3014.8529 -3014.8529 0.1145172 -0.25223752 0.13426169 0.46152744 -3014.8529 0 1296100 -3014.8529 -3014.8529 0.044771297 -0.07260676 0.15168979 0.055230855 -3014.8529 0 1296200 -3014.8529 -3014.8529 -0.0012816082 0.0012050274 -0.0031949434 -0.0018549085 -3014.8529 0 1296300 -3014.8529 -3014.8529 2.8728729e-06 1.6229846e-05 7.0222147e-06 -1.4633442e-05 -3014.8529 0 1296400 -3014.8529 -3014.8529 -1.0394973e-07 -1.096529e-06 -5.2288103e-07 1.3075608e-06 -3014.8529 0 1296417 -3014.8529 -3014.8529 5.831575e-07 -8.1930531e-08 4.3732476e-07 1.3940783e-06 -3014.8529 0 Loop time of 3.09884 on 1 procs for 1015 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 = -3014.71375161 -3014.85289704 -3014.85289704 Force two-norm initial, final = 27.3867 1.42104e-09 Force max component initial, final = 26.2192 1.32603e-09 Final line search alpha, max atom move = 1 1.32603e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.099 | 2.099 | 2.099 | 0.0 | 67.74 Neigh | 0.54355 | 0.54355 | 0.54355 | 0.0 | 17.54 Comm | 0.14609 | 0.14609 | 0.14609 | 0.0 | 4.71 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.04 Other | | 0.3087 | | | 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: 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 = 299 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 : 1296417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296417 -3013.5463 -3013.5463 7213.592 -1914.9326 581.80749 22973.901 -3013.5463 0 1296500 -3013.643 -3013.643 245.24508 134.2795 -262.71005 864.1658 -3013.643 0 1296600 -3013.6444 -3013.6444 -37.622411 -49.957212 -62.816008 -0.094013614 -3013.6444 0 1296700 -3013.6444 -3013.6444 -0.35987675 -1.7940218 5.2011948 -4.4868033 -3013.6444 0 1296800 -3013.6444 -3013.6444 21.551148 5.9474276 38.203241 20.502776 -3013.6444 0 1296900 -3013.6444 -3013.6444 -3.2455574 -5.2213336 -1.7703375 -2.745001 -3013.6444 0 1297000 -3013.6444 -3013.6444 1.2384891 2.2852365 -0.43094222 1.861173 -3013.6444 0 1297100 -3013.6444 -3013.6444 -0.18307244 0.88399473 -0.21474981 -1.2184622 -3013.6444 0 1297200 -3013.6444 -3013.6444 0.010495508 -0.086151163 0.040347494 0.077290194 -3013.6444 0 1297300 -3013.6444 -3013.6444 -0.0093655474 -0.0083889664 -0.014635001 -0.0050726745 -3013.6444 0 1297400 -3013.6444 -3013.6444 -0.00047823257 -0.0012330656 0.0018847081 -0.0020863402 -3013.6444 0 1297500 -3013.6444 -3013.6444 1.2486226e-05 3.8084512e-05 -1.5215502e-05 1.4589668e-05 -3013.6444 0 1297502 -3013.6444 -3013.6444 0.0010739734 -0.000615043 0.0029153123 0.00092165087 -3013.6444 0 Loop time of 2.70615 on 1 procs for 1085 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 = -3013.54628091 -3013.64438544 -3013.64438544 Force two-norm initial, final = 22.8405 2.97723e-06 Force max component initial, final = 21.8621 2.77514e-06 Final line search alpha, max atom move = 1 2.77514e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9308 | 1.9308 | 1.9308 | 0.0 | 71.35 Neigh | 0.41237 | 0.41237 | 0.41237 | 0.0 | 15.24 Comm | 0.13657 | 0.13657 | 0.13657 | 0.0 | 5.05 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.05 Other | | 0.2248 | | | 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: 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 = 230 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 : 1297502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297502 -3012.615 -3012.615 5748.5227 -1680.4276 524.32771 18401.668 -3012.615 0 1297600 -3012.6782 -3012.6782 -384.74852 -707.71429 -635.44307 188.9118 -3012.6782 0 1297700 -3012.6786 -3012.6786 -17.672835 -26.402537 -19.673169 -6.9427998 -3012.6786 0 1297800 -3012.6786 -3012.6786 6.3197239 -0.96653252 3.9532047 15.9725 -3012.6786 0 1297900 -3012.6786 -3012.6786 0.54274321 4.2755564 -6.2934713 3.6461446 -3012.6786 0 1298000 -3012.6786 -3012.6786 0.082235602 1.1847881 -0.78273104 -0.1553503 -3012.6786 0 1298100 -3012.6786 -3012.6786 0.084145852 0.086575626 0.040505355 0.12535658 -3012.6786 0 1298200 -3012.6786 -3012.6786 0.015395415 -0.019877096 0.0055646901 0.06049865 -3012.6786 0 1298300 -3012.6786 -3012.6786 1.6802978e-05 -0.0003952357 -0.0001710633 0.00061670794 -3012.6786 0 1298400 -3012.6786 -3012.6786 -4.9783193e-06 -4.3543193e-06 -1.8460045e-05 7.8794064e-06 -3012.6786 0 1298496 -3012.6786 -3012.6786 -1.3616203e-07 -2.3561809e-07 -7.8546493e-09 -1.6501335e-07 -3012.6786 0 Loop time of 2.80543 on 1 procs for 994 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 = -3012.61499766 -3012.67864942 -3012.67864942 Force two-norm initial, final = 18.3043 2.89165e-10 Force max component initial, final = 17.5176 2.24372e-10 Final line search alpha, max atom move = 1 2.24372e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0473 | 2.0473 | 2.0473 | 0.0 | 72.97 Neigh | 0.38238 | 0.38238 | 0.38238 | 0.0 | 13.63 Comm | 0.1231 | 0.1231 | 0.1231 | 0.0 | 4.39 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.04 Other | | 0.2513 | | | 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: 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 = 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 : 1298496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298496 -3011.9105 -3011.9105 4386.4876 -1295.4967 461.37635 13993.583 -3011.9105 0 1298500 -3011.922 -3011.922 -12539.742 -18656.573 -19319.373 356.71978 -3011.922 0 1298600 -3011.9475 -3011.9475 -29.587241 -24.09044 1.8023146 -66.473598 -3011.9475 0 1298700 -3011.9476 -3011.9476 4.6451707 15.825776 14.193514 -16.083777 -3011.9476 0 1298800 -3011.9476 -3011.9476 -1.2057018 -5.3273357 0.6808537 1.0293765 -3011.9476 0 1298900 -3011.9476 -3011.9476 0.0046328046 1.3624874 -0.048989588 -1.2995994 -3011.9476 0 1299000 -3011.9476 -3011.9476 -0.16901018 0.07595678 -0.13104661 -0.45194072 -3011.9476 0 1299100 -3011.9476 -3011.9476 -0.057875028 0.5034749 -0.051074468 -0.62602552 -3011.9476 0 1299200 -3011.9476 -3011.9476 -0.10953941 0.29159528 -0.14813764 -0.47207588 -3011.9476 0 1299300 -3011.9476 -3011.9476 0.0037616429 0.0031578456 -0.0075240799 0.015651163 -3011.9476 0 1299400 -3011.9476 -3011.9476 -0.00010291867 -0.000107803 -0.0001554306 -4.5522406e-05 -3011.9476 0 1299500 -3011.9476 -3011.9476 -8.7948197e-07 -1.1197074e-06 -9.2778186e-07 -5.9095664e-07 -3011.9476 0 1299550 -3011.9476 -3011.9476 6.2998646e-08 6.8037128e-08 -4.1610211e-07 5.3706092e-07 -3011.9476 0 Loop time of 3.24623 on 1 procs for 1054 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 = -3011.91051387 -3011.94761315 -3011.94761315 Force two-norm initial, final = 13.9156 8.29138e-10 Force max component initial, final = 13.3253 5.11413e-10 Final line search alpha, max atom move = 1 5.11413e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4802 | 2.4802 | 2.4802 | 0.0 | 76.40 Neigh | 0.32546 | 0.32546 | 0.32546 | 0.0 | 10.03 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 3.87 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.04 Other | | 0.3134 | | | 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: 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 = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299550 -3011.4253 -3011.4253 2978.9218 -984.15041 285.55896 9635.357 -3011.4253 0 1299600 -3011.4425 -3011.4425 -129.81254 57.467749 -355.78999 -91.115378 -3011.4425 0 1299700 -3011.4431 -3011.4431 -12.459453 11.415738 -50.092131 1.2980335 -3011.4431 0 1299800 -3011.4431 -3011.4431 3.1442565 -21.021424 25.146578 5.3076148 -3011.4431 0 1299900 -3011.4431 -3011.4431 3.1076984 -3.2499512 2.1478287 10.425218 -3011.4431 0 1300000 -3011.4431 -3011.4431 -0.027117452 -3.6637355 2.0590537 1.5233295 -3011.4431 0 1300065 -3011.4431 -3011.4431 -0.031008272 -0.12443618 0.11525747 -0.083846112 -3011.4431 0 Loop time of 1.63096 on 1 procs for 515 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 = -3011.42527319 -3011.44308529 -3011.44308529 Force two-norm initial, final = 9.5858 0.000299426 Force max component initial, final = 9.17732 0.000118542 Final line search alpha, max atom move = 1 0.000118542 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98872 | 0.98872 | 0.98872 | 0.0 | 60.62 Neigh | 0.42531 | 0.42531 | 0.42531 | 0.0 | 26.08 Comm | 0.058336 | 0.058336 | 0.058336 | 0.0 | 3.58 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.04 Other | | 0.1578 | | | 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: 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 = 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 : 1300065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300065 -3011.1524 -3011.1524 1705.1204 -449.46053 135.51453 5429.3072 -3011.1524 0 1300100 -3011.1577 -3011.1577 68.270115 -137.48196 -90.328396 432.6207 -3011.1577 0 1300200 -3011.1581 -3011.1581 -1.1591325 -66.15694 67.885854 -5.206312 -3011.1581 0 1300300 -3011.1581 -3011.1581 2.2148518 2.8949284 0.96662696 2.7829999 -3011.1581 0 1300400 -3011.1581 -3011.1581 -1.019273 -0.59062666 -0.75512129 -1.7120712 -3011.1581 0 1300500 -3011.1581 -3011.1581 0.12902749 0.15900919 0.1152538 0.11281949 -3011.1581 0 1300600 -3011.1581 -3011.1581 -5.241064e-05 0.0013351164 0.0011195545 -0.0026119028 -3011.1581 0 1300700 -3011.1581 -3011.1581 -0.00010428491 2.200256e-06 -8.4083562e-05 -0.00023097144 -3011.1581 0 1300741 -3011.1581 -3011.1581 9.0391985e-05 -0.00024635251 0.00019104775 0.00032648071 -3011.1581 0 Loop time of 2.34992 on 1 procs for 676 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 = -3011.15236418 -3011.15807308 -3011.15807308 Force two-norm initial, final = 5.38921 4.37449e-07 Force max component initial, final = 5.17205 3.11012e-07 Final line search alpha, max atom move = 1 3.11012e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6856 | 1.6856 | 1.6856 | 0.0 | 71.73 Neigh | 0.30704 | 0.30704 | 0.30704 | 0.0 | 13.07 Comm | 0.13807 | 0.13807 | 0.13807 | 0.0 | 5.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.03 Other | | 0.2183 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1300741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300741 -3011.0907 -3011.0907 421.61437 -85.728592 67.821439 1282.7503 -3011.0907 0 1300800 -3011.0911 -3011.0911 -78.877999 9.6905248 -149.47629 -96.848232 -3011.0911 0 1300900 -3011.0911 -3011.0911 -2.7543385 -4.2803909 -1.166704 -2.8159205 -3011.0911 0 1301000 -3011.0911 -3011.0911 0.11918466 0.41538357 0.71800568 -0.77583528 -3011.0911 0 1301100 -3011.0911 -3011.0911 0.0097140805 0.027296742 0.0020132027 -0.00016770283 -3011.0911 0 1301200 -3011.0911 -3011.0911 2.5795724e-05 -0.00030710405 -0.00060490886 0.00098940008 -3011.0911 0 1301300 -3011.0911 -3011.0911 -1.2370393e-07 -4.8139146e-06 4.2683614e-06 1.7444143e-07 -3011.0911 0 1301386 -3011.0911 -3011.0911 2.904459e-09 5.3135134e-08 -5.2380112e-08 7.9583545e-09 -3011.0911 0 Loop time of 2.30218 on 1 procs for 645 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 = -3011.09074004 -3011.091068 -3011.091068 Force two-norm initial, final = 1.27385 2.01859e-10 Force max component initial, final = 1.22209 5.06235e-11 Final line search alpha, max atom move = 1 5.06235e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7612 | 1.7612 | 1.7612 | 0.0 | 76.50 Neigh | 0.19337 | 0.19337 | 0.19337 | 0.0 | 8.40 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 5.50 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.03 Other | | 0.22 | | | 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: 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 = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301386 -3011.2382 -3011.2382 -770.9199 311.06758 32.960711 -2656.788 -3011.2382 0 1301400 -3011.2394 -3011.2394 153.74125 98.556472 56.561364 306.10593 -3011.2394 0 1301500 -3011.2396 -3011.2396 -30.20826 -46.165417 1.959957 -46.419321 -3011.2396 0 1301600 -3011.2396 -3011.2396 1.6667178 8.2783789 -0.82906992 -2.4491557 -3011.2396 0 1301700 -3011.2396 -3011.2396 0.41284012 -1.9080531 0.99886622 2.1477073 -3011.2396 0 1301800 -3011.2396 -3011.2396 -0.12000141 -0.15150324 -0.065583199 -0.14291778 -3011.2396 0 1301900 -3011.2396 -3011.2396 -0.011211284 -0.036888044 0.0017204616 0.0015337304 -3011.2396 0 1302000 -3011.2396 -3011.2396 -0.04074578 0.084596252 -0.093695468 -0.11313812 -3011.2396 0 1302100 -3011.2396 -3011.2396 -0.041859167 -0.016582661 -0.068656796 -0.040338046 -3011.2396 0 1302200 -3011.2396 -3011.2396 9.1659903e-05 0.0013662227 -0.0011768504 8.5607413e-05 -3011.2396 0 1302300 -3011.2396 -3011.2396 1.90746e-06 -2.0172128e-05 2.2617925e-05 3.2765827e-06 -3011.2396 0 1302333 -3011.2396 -3011.2396 -3.7153428e-07 -5.3902163e-07 -4.3709649e-07 -1.3848471e-07 -3011.2396 0 Loop time of 2.48119 on 1 procs for 947 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 = -3011.23817828 -3011.23963501 -3011.23963501 Force two-norm initial, final = 2.64901 1.47903e-09 Force max component initial, final = 2.5312 5.13517e-10 Final line search alpha, max atom move = 1 5.13517e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 77.57 Neigh | 0.19114 | 0.19114 | 0.19114 | 0.0 | 7.70 Comm | 0.098245 | 0.098245 | 0.098245 | 0.0 | 3.96 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Other | | 0.2658 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302333 -3011.596 -3011.596 -1961.2918 799.4761 -108.39789 -6574.9536 -3011.596 0 1302400 -3011.6047 -3011.6047 95.091474 129.0661 163.73681 -7.5284865 -3011.6047 0 1302500 -3011.6049 -3011.6049 -3.5566533 -8.533357 -8.1804002 6.0437973 -3011.6049 0 1302600 -3011.6049 -3011.6049 0.3583768 1.1038033 -2.7462369 2.717564 -3011.6049 0 1302700 -3011.6049 -3011.6049 -0.22583749 -6.008053 1.1446734 4.1858671 -3011.6049 0 1302800 -3011.6049 -3011.6049 -0.75430591 -0.084159742 -1.2845671 -0.89419088 -3011.6049 0 1302900 -3011.6049 -3011.6049 -0.024876943 0.0083889529 -0.12419099 0.041171206 -3011.6049 0 1302938 -3011.6049 -3011.6049 -0.0088143413 -0.0086887028 -0.0042874144 -0.013466907 -3011.6049 0 Loop time of 2.26073 on 1 procs for 605 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 = -3011.59595229 -3011.60489264 -3011.60489264 Force two-norm initial, final = 6.55281 3.32526e-05 Force max component initial, final = 6.26387 1.28298e-05 Final line search alpha, max atom move = 1 1.28298e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5936 | 1.5936 | 1.5936 | 0.0 | 70.49 Neigh | 0.40329 | 0.40329 | 0.40329 | 0.0 | 17.84 Comm | 0.088956 | 0.088956 | 0.088956 | 0.0 | 3.93 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.03 Other | | 0.174 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1302938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302938 -3012.1691 -3012.1691 -3263.8924 946.67481 -304.98689 -10433.365 -3012.1691 0 1303000 -3012.1915 -3012.1915 -89.975457 -225.52148 74.060315 -118.46521 -3012.1915 0 1303100 -3012.192 -3012.192 -6.8359954 -13.345319 -6.6505839 -0.5120833 -3012.192 0 1303200 -3012.192 -3012.192 -0.76369051 -2.5422357 7.3000658 -7.0489017 -3012.192 0 1303300 -3012.192 -3012.192 1.4790966 3.8581134 -1.4910364 2.0702129 -3012.192 0 1303400 -3012.192 -3012.192 -0.17753274 -0.66098281 0.097466291 0.030918297 -3012.192 0 1303500 -3012.192 -3012.192 -0.040638193 -0.3446221 0.34707142 -0.1243639 -3012.192 0 1303600 -3012.192 -3012.192 -0.00045385846 -0.0047558038 0.0011601893 0.0022340391 -3012.192 0 1303700 -3012.192 -3012.192 1.6619766e-05 3.9429187e-05 -3.1512003e-07 1.0745233e-05 -3012.192 0 1303800 -3012.192 -3012.192 4.7294729e-08 2.7231757e-07 -3.9133587e-10 -1.3004205e-07 -3012.192 0 1303809 -3012.192 -3012.192 2.3958305e-07 3.8503002e-07 2.881673e-07 4.5551828e-08 -3012.192 0 Loop time of 2.19367 on 1 procs for 871 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 = -3012.16912171 -3012.19198162 -3012.19198162 Force two-norm initial, final = 10.3681 4.62447e-10 Force max component initial, final = 9.93859 3.66696e-10 Final line search alpha, max atom move = 1 3.66696e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 70.16 Neigh | 0.33011 | 0.33011 | 0.33011 | 0.0 | 15.05 Comm | 0.09933 | 0.09933 | 0.09933 | 0.0 | 4.53 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.04 Other | | 0.224 | | | 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: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 188 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303809 -3012.9647 -3012.9647 -4504.0604 1137.7893 -475.79985 -14174.171 -3012.9647 0 1303900 -3013.007 -3013.007 -33.850193 -44.182788 6.6121276 -63.979917 -3013.007 0 1304000 -3013.0077 -3013.0077 19.308025 -0.97382673 14.247923 44.64998 -3013.0077 0 1304100 -3013.0077 -3013.0077 34.078409 86.383868 40.046578 -24.19522 -3013.0077 0 1304200 -3013.0077 -3013.0077 -1.4103664 -0.37705219 -2.6064427 -1.2476042 -3013.0077 0 1304300 -3013.0077 -3013.0077 -0.0040064252 -0.034501983 -0.0096000143 0.032082721 -3013.0077 0 1304400 -3013.0077 -3013.0077 0.019902418 0.023796762 -0.035981455 0.071891948 -3013.0077 0 1304500 -3013.0077 -3013.0077 6.7996134e-05 0.0032632279 -0.00072579522 -0.0023334443 -3013.0077 0 1304590 -3013.0077 -3013.0077 -3.5083153e-07 9.0358205e-07 -1.3497469e-06 -6.0632979e-07 -3013.0077 0 Loop time of 2.09593 on 1 procs for 781 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 = -3012.96466147 -3013.00774257 -3013.00774257 Force two-norm initial, final = 14.078 1.67219e-09 Force max component initial, final = 13.4994 1.28519e-09 Final line search alpha, max atom move = 1 1.28519e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 68.35 Neigh | 0.37306 | 0.37306 | 0.37306 | 0.0 | 17.80 Comm | 0.092154 | 0.092154 | 0.092154 | 0.0 | 4.40 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.04 Other | | 0.1973 | | | 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: 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 = 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 : 1304590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304590 -3013.9906 -3013.9906 -5630.369 1414.8491 -507.1433 -17798.813 -3013.9906 0 1304600 -3014.0424 -3014.0424 -6830.8443 -14732.34 -4598.4018 -1161.7911 -3014.0424 0 1304700 -3014.0598 -3014.0598 8.5993763 -93.888969 80.329735 39.357363 -3014.0598 0 1304800 -3014.06 -3014.06 -26.342255 -47.911561 29.273947 -60.389153 -3014.06 0 1304900 -3014.06 -3014.06 0.94377365 9.8251745 -3.1759897 -3.8178639 -3014.06 0 1305000 -3014.06 -3014.06 -3.5821961 -0.93426997 -5.9741707 -3.8381475 -3014.06 0 1305100 -3014.06 -3014.06 0.47037492 -1.7774677 0.7480829 2.4405095 -3014.06 0 1305200 -3014.06 -3014.06 -0.061740671 -0.514511 0.93876597 -0.60947698 -3014.06 0 1305300 -3014.06 -3014.06 0.58551787 0.57657776 0.54737298 0.63260288 -3014.06 0 1305400 -3014.06 -3014.06 0.0021077055 0.0059214771 -0.0070480195 0.0074496589 -3014.06 0 1305463 -3014.06 -3014.06 -0.0001225022 -9.7601762e-05 0.00037271056 -0.0006426154 -3014.06 0 Loop time of 2.85859 on 1 procs for 873 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 = -3013.99060058 -3014.06000991 -3014.06000991 Force two-norm initial, final = 17.6783 1.32475e-06 Force max component initial, final = 16.9471 6.11866e-07 Final line search alpha, max atom move = 1 6.11866e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0528 | 2.0528 | 2.0528 | 0.0 | 71.81 Neigh | 0.45604 | 0.45604 | 0.45604 | 0.0 | 15.95 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 3.64 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.04 Other | | 0.2443 | | | 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: 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 = 252 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305463 -3015.255 -3015.255 -6814.6215 1503.9989 -660.00163 -21287.862 -3015.255 0 1305500 -3015.3501 -3015.3501 -94.848058 548.34394 -765.76294 -67.125177 -3015.3501 0 1305600 -3015.3565 -3015.3565 240.25474 109.58948 -47.949118 659.12386 -3015.3565 0 1305700 -3015.3567 -3015.3567 -82.2605 -131.59901 -2.5478375 -112.63465 -3015.3567 0 1305800 -3015.3567 -3015.3567 -3.197612 -7.5973487 -4.4928289 2.4973415 -3015.3567 0 1305900 -3015.3567 -3015.3567 0.84757185 1.4313143 0.6640094 0.44739182 -3015.3567 0 1306000 -3015.3567 -3015.3567 -0.082527955 0.19826044 0.47487924 -0.92072354 -3015.3567 0 1306100 -3015.3567 -3015.3567 -0.0125025 -0.01935171 0.39079244 -0.40894823 -3015.3567 0 1306200 -3015.3567 -3015.3567 -0.0015809718 -0.0016177684 -0.046025893 0.042900746 -3015.3567 0 1306300 -3015.3567 -3015.3567 0.00024264655 0.00029598218 0.00019024657 0.00024171089 -3015.3567 0 1306400 -3015.3567 -3015.3567 2.9771087e-07 6.4502169e-07 2.6905791e-08 2.2120514e-07 -3015.3567 0 1306425 -3015.3567 -3015.3567 -4.8224184e-08 -3.2369108e-08 -1.5254694e-07 4.0243492e-08 -3015.3567 0 Loop time of 3.44245 on 1 procs for 962 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 = -3015.25499506 -3015.356722 -3015.356722 Force two-norm initial, final = 21.1392 1.94764e-10 Force max component initial, final = 20.2626 1.45149e-10 Final line search alpha, max atom move = 1 1.45149e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4129 | 2.4129 | 2.4129 | 0.0 | 70.09 Neigh | 0.57467 | 0.57467 | 0.57467 | 0.0 | 16.69 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 4.42 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.03 Other | | 0.3012 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 274 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306425 -3016.7628 -3016.7628 -7903.9179 1456.61 -693.66663 -24474.697 -3016.7628 0 1306500 -3016.898 -3016.898 -1119.2047 -213.09583 -156.66788 -2987.8505 -3016.898 0 1306600 -3016.9008 -3016.9008 -160.15567 -296.05572 -322.40693 137.99563 -3016.9008 0 1306700 -3016.9008 -3016.9008 83.093569 171.14679 91.217319 -13.083399 -3016.9008 0 1306800 -3016.9008 -3016.9008 -0.63759196 -5.8671567 0.83077436 3.1236065 -3016.9008 0 1306900 -3016.9008 -3016.9008 -0.6186197 -0.62135918 -8.1810734 6.9465735 -3016.9008 0 1307000 -3016.9008 -3016.9008 -2.0282073 -0.11185241 -2.2427295 -3.7300402 -3016.9008 0 1307100 -3016.9008 -3016.9008 -0.037513588 0.43372521 -0.5314656 -0.014800376 -3016.9008 0 1307200 -3016.9008 -3016.9008 0.0044038466 0.021680408 0.011332832 -0.0198017 -3016.9008 0 1307300 -3016.9008 -3016.9008 -0.00012367232 -0.00018757823 -0.00018485189 1.413176e-06 -3016.9008 0 1307400 -3016.9008 -3016.9008 8.1655894e-06 -5.1377506e-07 8.6129997e-06 1.6397544e-05 -3016.9008 0 1307500 -3016.9008 -3016.9008 3.3644735e-08 -5.6715379e-08 -3.7304736e-08 1.9495432e-07 -3016.9008 0 1307532 -3016.9008 -3016.9008 3.2038541e-07 1.7709689e-07 1.8056698e-07 6.0349235e-07 -3016.9008 0 Loop time of 3.23853 on 1 procs for 1107 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 = -3016.76281245 -3016.90084111 -3016.90084111 Force two-norm initial, final = 24.299 6.27427e-10 Force max component initial, final = 23.2868 5.74207e-10 Final line search alpha, max atom move = 1 5.74207e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3108 | 2.3108 | 2.3108 | 0.0 | 71.35 Neigh | 0.49837 | 0.49837 | 0.49837 | 0.0 | 15.39 Comm | 0.17132 | 0.17132 | 0.17132 | 0.0 | 5.29 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.04 Other | | 0.2565 | | | 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: 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 = 282 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307532 -3018.5066 -3018.5066 -8969.5143 1259.8467 -653.51042 -27514.879 -3018.5066 0 1307600 -3018.6769 -3018.6769 31.338269 -335.53281 1530.2154 -1100.6678 -3018.6769 0 1307700 -3018.6836 -3018.6836 -101.52401 -238.93792 27.107943 -92.742046 -3018.6836 0 1307800 -3018.6837 -3018.6837 28.895919 72.179727 37.025565 -22.517535 -3018.6837 0 1307900 -3018.6837 -3018.6837 1.7134609 -18.073962 -0.24049987 23.454844 -3018.6837 0 1308000 -3018.6837 -3018.6837 0.63170204 1.9152893 -1.8921597 1.8719766 -3018.6837 0 1308100 -3018.6837 -3018.6837 0.31941708 -0.18370565 1.4358125 -0.29385561 -3018.6837 0 1308200 -3018.6837 -3018.6837 0.25831894 1.1820274 -0.34966522 -0.057405344 -3018.6837 0 1308300 -3018.6837 -3018.6837 -0.0045152318 0.44034658 -0.069937788 -0.38395448 -3018.6837 0 1308364 -3018.6837 -3018.6837 0.086211773 -0.038966513 0.13580614 0.16179569 -3018.6837 0 Loop time of 2.41849 on 1 procs for 832 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 = -3018.50661374 -3018.68372457 -3018.68372457 Force two-norm initial, final = 27.2931 0.000211538 Force max component initial, final = 26.1675 0.000153877 Final line search alpha, max atom move = 1 0.000153877 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7475 | 1.7475 | 1.7475 | 0.0 | 72.26 Neigh | 0.32794 | 0.32794 | 0.32794 | 0.0 | 13.56 Comm | 0.077114 | 0.077114 | 0.077114 | 0.0 | 3.19 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.04 Other | | 0.2647 | | | 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: 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 = 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 : 1308364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308364 -3020.4585 -3020.4585 -9732.1935 882.67795 -569.1382 -29510.12 -3020.4585 0 1308400 -3020.6522 -3020.6522 947.49432 -3427.0923 3460.6379 2808.9373 -3020.6522 0 1308500 -3020.667 -3020.667 54.094377 -17.411515 31.526876 148.16777 -3020.667 0 1308600 -3020.6671 -3020.6671 -45.728323 5.2105849 -72.910728 -69.484826 -3020.6671 0 1308700 -3020.6671 -3020.6671 -26.71165 -12.959542 -48.324197 -18.851212 -3020.6671 0 1308800 -3020.6671 -3020.6671 1.9015417 1.4632725 2.3880633 1.8532892 -3020.6671 0 1308900 -3020.6671 -3020.6671 0.18604993 3.975807 -1.7807044 -1.6369529 -3020.6671 0 1309000 -3020.6671 -3020.6671 0.2665319 0.71461622 -0.027982878 0.11296237 -3020.6671 0 1309100 -3020.6671 -3020.6671 -0.120874 -0.25955389 0.062023694 -0.1650918 -3020.6671 0 1309143 -3020.6671 -3020.6671 0.055080959 0.056100658 0.074418186 0.034724034 -3020.6671 0 Loop time of 2.13413 on 1 procs for 779 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 = -3020.45849155 -3020.66708483 -3020.66708483 Force two-norm initial, final = 29.2785 0.000113356 Force max component initial, final = 28.0508 7.07049e-05 Final line search alpha, max atom move = 1 7.07049e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5149 | 1.5149 | 1.5149 | 0.0 | 70.98 Neigh | 0.35917 | 0.35917 | 0.35917 | 0.0 | 16.83 Comm | 0.075365 | 0.075365 | 0.075365 | 0.0 | 3.53 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.04 Other | | 0.1837 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 238 Dangerous builds = 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 : 1309143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309143 -3022.5418 -3022.5418 -10077.005 321.51294 -236.682 -30315.846 -3022.5418 0 1309200 -3022.7606 -3022.7606 1997.0476 1102.6746 1847.181 3041.2871 -3022.7606 0 1309300 -3022.7667 -3022.7667 -148.58089 -300.75799 90.422168 -235.40684 -3022.7667 0 1309400 -3022.7668 -3022.7668 4.3613545 8.5493782 3.97439 0.56029536 -3022.7668 0 1309500 -3022.7669 -3022.7669 3.1701405 8.5881841 -14.829056 15.751293 -3022.7669 0 1309600 -3022.7669 -3022.7669 1.7486993 -0.92578785 5.5542527 0.61763296 -3022.7669 0 1309700 -3022.7669 -3022.7669 -0.14226422 0.27105705 0.58809551 -1.2859452 -3022.7669 0 1309800 -3022.7669 -3022.7669 -0.018123511 0.044195924 -0.021717659 -0.076848798 -3022.7669 0 1309838 -3022.7669 -3022.7669 -0.021019242 -0.076394546 -0.039017512 0.052354332 -3022.7669 0 Loop time of 2.01973 on 1 procs for 695 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 = -3022.54175985 -3022.76686892 -3022.76686892 Force two-norm initial, final = 30.0849 0.000101385 Force max component initial, final = 28.8014 7.25306e-05 Final line search alpha, max atom move = 1 7.25306e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 66.39 Neigh | 0.42265 | 0.42265 | 0.42265 | 0.0 | 20.93 Comm | 0.10695 | 0.10695 | 0.10695 | 0.0 | 5.30 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.04 Other | | 0.1483 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1309838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309838 -3024.6228 -3024.6228 -9959.116 -668.52876 88.891296 -29297.711 -3024.6228 0 1309900 -3024.8284 -3024.8284 882.09885 -469.68523 1188.2214 1927.7604 -3024.8284 0 1310000 -3024.8346 -3024.8346 -84.823155 -68.163026 -225.57518 39.268741 -3024.8346 0 1310100 -3024.8349 -3024.8349 -82.247302 -160.15713 -23.877124 -62.707649 -3024.8349 0 1310200 -3024.8349 -3024.8349 4.1707446 2.8525346 2.5946336 7.0650656 -3024.8349 0 1310300 -3024.8349 -3024.8349 1.5601648 -0.12643465 3.361316 1.4456132 -3024.8349 0 1310400 -3024.8349 -3024.8349 -1.1688684 -1.8956143 -2.58781 0.97681922 -3024.8349 0 1310438 -3024.8349 -3024.8349 -0.29394332 -0.32281341 -0.32514009 -0.23387647 -3024.8349 0 Loop time of 2.01616 on 1 procs for 600 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 = -3024.62282635 -3024.83488606 -3024.83488606 Force two-norm initial, final = 29.093 0.000815537 Force max component initial, final = 27.8192 0.000308588 Final line search alpha, max atom move = 1 0.000308588 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 61.81 Neigh | 0.52872 | 0.52872 | 0.52872 | 0.0 | 26.22 Comm | 0.089679 | 0.089679 | 0.089679 | 0.0 | 4.45 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.1507 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1310438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310438 -3026.4818 -3026.4818 -8833.2014 -1894.7376 880.62005 -25485.487 -3026.4818 0 1310500 -3026.6353 -3026.6353 -3535.9145 -2544.4305 -2197.7552 -5865.5578 -3026.6353 0 1310600 -3026.6408 -3026.6408 -248.4207 -234.50796 -100.46462 -410.28952 -3026.6408 0 1310700 -3026.6409 -3026.6409 5.3816241 8.2203948 8.3596095 -0.43513195 -3026.6409 0 1310800 -3026.6409 -3026.6409 4.1867077 -8.6665801 6.2602014 14.966502 -3026.6409 0 1310900 -3026.6409 -3026.6409 0.55775671 0.57018566 0.50419608 0.59888839 -3026.6409 0 1311000 -3026.6409 -3026.6409 -0.3614997 -0.65895948 -0.20960684 -0.21593279 -3026.6409 0 1311100 -3026.6409 -3026.6409 0.0013993174 0.0089151485 0.0025032485 -0.0072204448 -3026.6409 0 1311126 -3026.6409 -3026.6409 0.0015411865 0.0014291901 0.00073307062 0.0024612987 -3026.6409 0 Loop time of 1.80667 on 1 procs for 688 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 = -3026.48179929 -3026.64092748 -3026.64092748 Force two-norm initial, final = 25.3836 3.48571e-06 Force max component initial, final = 24.1872 2.33612e-06 Final line search alpha, max atom move = 1 2.33612e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 72.27 Neigh | 0.2979 | 0.2979 | 0.2979 | 0.0 | 16.49 Comm | 0.058509 | 0.058509 | 0.058509 | 0.0 | 3.24 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.1437 | | | 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: 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 = 228 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 : 1311126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311126 -3027.831 -3027.831 -6201.7599 -3034.4673 2084.0981 -17654.911 -3027.831 0 1311200 -3027.9051 -3027.9051 -93.160664 378.45725 -1446.5732 788.63395 -3027.9051 0 1311300 -3027.9082 -3027.9082 -150.3673 -169.83563 45.494262 -326.76054 -3027.9082 0 1311400 -3027.9083 -3027.9083 -15.993207 -9.7358933 -33.490662 -4.7530655 -3027.9083 0 1311500 -3027.9083 -3027.9083 -1.4478181 -0.65559409 -1.2135586 -2.4743017 -3027.9083 0 1311600 -3027.9083 -3027.9083 0.95053143 -3.0492158 2.882117 3.018693 -3027.9083 0 1311700 -3027.9083 -3027.9083 0.25330597 0.73086671 0.096799368 -0.067748171 -3027.9083 0 1311748 -3027.9083 -3027.9083 0.17654907 0.17290254 0.40133733 -0.04459267 -3027.9083 0 Loop time of 2.46948 on 1 procs for 622 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 = -3027.83096044 -3027.90827779 -3027.90827779 Force two-norm initial, final = 17.9103 0.000645755 Force max component initial, final = 16.7484 0.000380602 Final line search alpha, max atom move = 1 0.000380602 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 67.21 Neigh | 0.50084 | 0.50084 | 0.50084 | 0.0 | 20.28 Comm | 0.07026 | 0.07026 | 0.07026 | 0.0 | 2.85 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.03 Other | | 0.2378 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 242 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 : 1311748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311748 -3028.4084 -3028.4084 -2681.3817 -4197.0384 3384.4326 -7231.5392 -3028.4084 0 1311800 -3028.4203 -3028.4203 539.83302 840.36423 985.84084 -206.70601 -3028.4203 0 1311900 -3028.4211 -3028.4211 -144.62219 -261.20727 -140.18115 -32.478147 -3028.4211 0 1312000 -3028.4211 -3028.4211 -39.983684 -38.910776 -51.094404 -29.945871 -3028.4211 0 1312100 -3028.4211 -3028.4211 -0.3234074 -6.4710059 4.4659993 1.0347844 -3028.4211 0 1312200 -3028.4211 -3028.4211 -0.17585001 0.092033693 -0.32308314 -0.2965006 -3028.4211 0 1312300 -3028.4211 -3028.4211 -0.25598451 -0.20218389 -0.25990584 -0.30586379 -3028.4211 0 1312400 -3028.4211 -3028.4211 -0.15730526 0.11247813 -0.1086563 -0.47573761 -3028.4211 0 1312500 -3028.4211 -3028.4211 0.015283789 -0.16416567 0.16723101 0.04278603 -3028.4211 0 1312600 -3028.4211 -3028.4211 -0.00038435402 7.9814132e-05 -0.0018815601 0.00064868385 -3028.4211 0 1312700 -3028.4211 -3028.4211 -7.4229509e-08 -6.5254343e-07 9.7519876e-07 -5.4534386e-07 -3028.4211 0 1312726 -3028.4211 -3028.4211 6.0122918e-09 5.1056581e-07 -4.8869916e-07 -3.8297655e-09 -3028.4211 0 Loop time of 2.34209 on 1 procs for 978 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 = -3028.40841371 -3028.42112399 -3028.42112399 Force two-norm initial, final = 8.82825 1.65844e-09 Force max component initial, final = 6.85828 4.84198e-10 Final line search alpha, max atom move = 1 4.84198e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6695 | 1.6695 | 1.6695 | 0.0 | 71.28 Neigh | 0.30987 | 0.30987 | 0.30987 | 0.0 | 13.23 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 4.87 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.05 Other | | 0.2473 | | | 10.56 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: 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 = 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 : 1312726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312726 -3028.1449 -3028.1449 1284.7272 -4936.0662 4540.4305 4249.8171 -3028.1449 0 1312800 -3028.1496 -3028.1496 91.496032 557.95557 -552.55483 269.08736 -3028.1496 0 1312900 -3028.1497 -3028.1497 -1.018582 -9.6022324 7.1962078 -0.64972144 -3028.1497 0 1313000 -3028.1497 -3028.1497 -0.26848197 2.0857144 -3.3864682 0.49530786 -3028.1497 0 1313100 -3028.1497 -3028.1497 -2.320526 -1.0289691 -4.2825652 -1.6500438 -3028.1497 0 1313200 -3028.1497 -3028.1497 0.95471106 0.47282718 1.4659294 0.92537657 -3028.1497 0 1313298 -3028.1497 -3028.1497 0.039892527 0.060639946 -0.0069430605 0.065980694 -3028.1497 0 Loop time of 1.33637 on 1 procs for 572 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 = -3028.14490362 -3028.14971338 -3028.14971338 Force two-norm initial, final = 7.6383 0.000167218 Force max component initial, final = 4.68075 6.25661e-05 Final line search alpha, max atom move = 1 6.25661e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96429 | 0.96429 | 0.96429 | 0.0 | 72.16 Neigh | 0.17516 | 0.17516 | 0.17516 | 0.0 | 13.11 Comm | 0.046956 | 0.046956 | 0.046956 | 0.0 | 3.51 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.05 Other | | 0.1491 | | | 11.16 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: 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 = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313298 -3027.2187 -3027.2187 4638.1537 -5228.7403 5327.0557 13816.146 -3027.2187 0 1313300 -3027.2221 -3027.2221 456.21122 2682.3498 891.94204 -2205.6582 -3027.2221 0 1313400 -3027.2609 -3027.2609 -110.84903 -355.25477 -7.1374149 29.845078 -3027.2609 0 1313500 -3027.2612 -3027.2612 -6.7710382 -0.85412322 -0.7149193 -18.744072 -3027.2612 0 1313600 -3027.2612 -3027.2612 5.6151045 16.811657 -3.9503339 3.9839902 -3027.2612 0 1313700 -3027.2612 -3027.2612 -0.37691092 5.1042289 -6.3968038 0.16184215 -3027.2612 0 1313800 -3027.2612 -3027.2612 -0.9660997 -1.2750439 0.35920911 -1.9824643 -3027.2612 0 1313900 -3027.2612 -3027.2612 -0.15905026 0.068119171 -0.099277104 -0.44599285 -3027.2612 0 1314000 -3027.2612 -3027.2612 -0.25815731 -0.19728771 -0.1673571 -0.40982712 -3027.2612 0 1314100 -3027.2612 -3027.2612 0.0054398982 0.0070086484 0.0044652964 0.0048457496 -3027.2612 0 1314200 -3027.2612 -3027.2612 9.4968949e-06 2.6618723e-05 4.1505548e-05 -3.9633586e-05 -3027.2612 0 1314300 -3027.2612 -3027.2612 -5.9332199e-06 -2.2079856e-06 1.5031196e-05 -3.062287e-05 -3027.2612 0 1314400 -3027.2612 -3027.2612 -5.5822593e-07 -1.1225583e-07 -9.6612906e-07 -5.9629289e-07 -3027.2612 0 1314446 -3027.2612 -3027.2612 4.400579e-08 -6.9144529e-08 1.1743663e-07 8.3725269e-08 -3027.2612 0 Loop time of 2.53586 on 1 procs for 1148 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 = -3027.21868206 -3027.2612077 -3027.2612077 Force two-norm initial, final = 15.4718 1.80443e-10 Force max component initial, final = 13.1022 1.11374e-10 Final line search alpha, max atom move = 1 1.11374e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8822 | 1.8822 | 1.8822 | 0.0 | 74.23 Neigh | 0.34739 | 0.34739 | 0.34739 | 0.0 | 13.70 Comm | 0.093986 | 0.093986 | 0.093986 | 0.0 | 3.71 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.05 Other | | 0.2107 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 237 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 : 1314446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314446 -3025.9342 -3025.9342 7035.6229 -4733.8817 5522.2146 20318.536 -3025.9342 0 1314500 -3026.0151 -3026.0151 133.2987 180.57257 157.89157 61.431966 -3026.0151 0 1314600 -3026.0184 -3026.0184 33.855902 31.813982 -3.1103587 72.864082 -3026.0184 0 1314700 -3026.0184 -3026.0184 -7.8241949 9.4765306 -18.610741 -14.338374 -3026.0184 0 1314800 -3026.0185 -3026.0185 18.625183 18.285966 21.614077 15.975506 -3026.0185 0 1314900 -3026.0185 -3026.0185 -1.4340773 -3.5143562 -1.8135514 1.0256756 -3026.0185 0 1315000 -3026.0185 -3026.0185 0.49948047 0.70477743 0.69763022 0.096033766 -3026.0185 0 1315100 -3026.0185 -3026.0185 0.010910975 -0.0034762464 0.010411037 0.025798134 -3026.0185 0 1315200 -3026.0185 -3026.0185 0.0001837739 0.00022431536 0.000181761 0.00014524534 -3026.0185 0 1315300 -3026.0185 -3026.0185 -1.4522805e-08 1.4015486e-07 -3.2765647e-08 -1.5095762e-07 -3026.0185 0 1315351 -3026.0185 -3026.0185 -2.6732028e-08 9.8092599e-08 -3.0616685e-08 -1.47672e-07 -3026.0185 0 Loop time of 2.75291 on 1 procs for 905 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 = -3025.93415282 -3026.01845291 -3026.01845291 Force two-norm initial, final = 21.3268 1.7408e-10 Force max component initial, final = 19.2723 1.40059e-10 Final line search alpha, max atom move = 1 1.40059e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0498 | 2.0498 | 2.0498 | 0.0 | 74.46 Neigh | 0.31906 | 0.31906 | 0.31906 | 0.0 | 11.59 Comm | 0.082066 | 0.082066 | 0.082066 | 0.0 | 2.98 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.04 Other | | 0.3007 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 217 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315351 -3024.5586 -3024.5586 7605.2499 -4533.9105 5151.6214 22198.039 -3024.5586 0 1315400 -3024.6556 -3024.6556 -501.03975 379.34982 -2662.3173 779.84821 -3024.6556 0 1315500 -3024.6589 -3024.6589 54.733758 156.24338 -40.610427 48.568316 -3024.6589 0 1315600 -3024.6591 -3024.6591 -66.986466 -31.269041 -31.852412 -137.83794 -3024.6591 0 1315700 -3024.6591 -3024.6591 -12.537995 -26.533693 -6.8802262 -4.2000666 -3024.6591 0 1315800 -3024.6591 -3024.6591 -8.5896571 -8.1250776 -21.114782 3.4708882 -3024.6591 0 1315900 -3024.6591 -3024.6591 -0.90350659 -0.22916062 -2.5404388 0.059079692 -3024.6591 0 1316000 -3024.6591 -3024.6591 0.52842486 0.4011381 0.13855912 1.0455774 -3024.6591 0 1316100 -3024.6591 -3024.6591 -0.16073785 -0.10623081 -0.10938828 -0.26659445 -3024.6591 0 1316200 -3024.6591 -3024.6591 0.060506004 -0.014309322 0.12796732 0.067860017 -3024.6591 0 1316300 -3024.6591 -3024.6591 0.00011577309 0.00015712331 8.560509e-05 0.00010459088 -3024.6591 0 1316400 -3024.6591 -3024.6591 6.6880637e-06 -1.5128575e-05 -7.7957807e-06 4.2988547e-05 -3024.6591 0 1316500 -3024.6591 -3024.6591 -1.3149634e-07 -1.619684e-08 -1.4376225e-07 -2.3452992e-07 -3024.6591 0 1316501 -3024.6591 -3024.6591 8.4921219e-09 -3.0782874e-08 -3.700171e-09 5.9959411e-08 -3024.6591 0 Loop time of 2.87506 on 1 procs for 1150 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 = -3024.55861656 -3024.65913466 -3024.65913466 Force two-norm initial, final = 23.0087 1.16556e-10 Force max component initial, final = 21.0611 5.68849e-11 Final line search alpha, max atom move = 1 5.68849e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0344 | 2.0344 | 2.0344 | 0.0 | 70.76 Neigh | 0.43621 | 0.43621 | 0.43621 | 0.0 | 15.17 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 3.48 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.05 Other | | 0.3025 | | | 10.52 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: 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 = 281 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 : 1316501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316501 -3023.2591 -3023.2591 7406.336 -3895.8123 4517.4854 21597.335 -3023.2591 0 1316600 -3023.3529 -3023.3529 -465.8527 -466.03463 -665.27848 -266.24501 -3023.3529 0 1316700 -3023.3534 -3023.3534 5.6455492 -30.635484 39.608626 7.9635052 -3023.3534 0 1316800 -3023.3534 -3023.3534 0.37293993 -6.6199711 -13.432806 21.171597 -3023.3534 0 1316900 -3023.3534 -3023.3534 3.2499156 18.065032 -1.5759557 -6.7393294 -3023.3534 0 1317000 -3023.3534 -3023.3534 -0.30108425 -0.30424432 -0.29770919 -0.30129923 -3023.3534 0 1317072 -3023.3534 -3023.3534 -0.033077237 -0.062918692 -0.06594887 0.02963585 -3023.3534 0 Loop time of 1.36444 on 1 procs for 571 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 = -3023.25913334 -3023.3533938 -3023.3533938 Force two-norm initial, final = 22.1944 0.000157525 Force max component initial, final = 20.4977 6.26073e-05 Final line search alpha, max atom move = 1 6.26073e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82639 | 0.82639 | 0.82639 | 0.0 | 60.57 Neigh | 0.33072 | 0.33072 | 0.33072 | 0.0 | 24.24 Comm | 0.055088 | 0.055088 | 0.055088 | 0.0 | 4.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.05 Other | | 0.1514 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 251 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 : 1317072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317072 -3022.1277 -3022.1277 6477.9112 -3235.9433 3746.2054 18923.472 -3022.1277 0 1317100 -3022.1945 -3022.1945 -341.02452 -419.40705 -449.54135 -154.12517 -3022.1945 0 1317200 -3022.2008 -3022.2008 -91.857565 -353.40332 -97.936573 175.7672 -3022.2008 0 1317300 -3022.201 -3022.201 -85.013003 -34.579797 -180.59097 -39.868247 -3022.201 0 1317400 -3022.201 -3022.201 0.28492691 10.124122 -8.3905018 -0.87883902 -3022.201 0 1317500 -3022.201 -3022.201 -0.58844788 -0.31494272 0.26520285 -1.7156038 -3022.201 0 1317600 -3022.201 -3022.201 -0.017272738 -0.076824107 0.024942483 6.3409181e-05 -3022.201 0 1317700 -3022.201 -3022.201 0.00014354829 0.00069972957 -0.00027373725 4.6525354e-06 -3022.201 0 1317800 -3022.201 -3022.201 8.5586277e-06 9.4655314e-07 1.6128239e-05 8.6010908e-06 -3022.201 0 1317809 -3022.201 -3022.201 5.0969533e-06 7.2430304e-06 1.9638344e-06 6.083995e-06 -3022.201 0 Loop time of 1.39038 on 1 procs for 737 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 = -3022.12765096 -3022.20102748 -3022.20102748 Force two-norm initial, final = 19.393 9.25986e-09 Force max component initial, final = 17.9657 6.87897e-09 Final line search alpha, max atom move = 1 6.87897e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 73.15 Neigh | 0.20631 | 0.20631 | 0.20631 | 0.0 | 14.84 Comm | 0.052155 | 0.052155 | 0.052155 | 0.0 | 3.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.1139 | | | 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: 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 = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317809 -3021.2087 -3021.2087 5232.2329 -2550.6507 2848.6919 15398.658 -3021.2087 0 1317900 -3021.2573 -3021.2573 -1368.3141 -1395.739 -1252.8692 -1456.334 -3021.2573 0 1318000 -3021.2578 -3021.2578 -15.173118 1.0319489 -19.684321 -26.866983 -3021.2578 0 1318100 -3021.2578 -3021.2578 -12.918566 2.4261474 23.555434 -64.73728 -3021.2578 0 1318200 -3021.2578 -3021.2578 2.189331 3.0453023 -1.3822671 4.9049578 -3021.2578 0 1318300 -3021.2578 -3021.2578 0.031206035 -0.6644368 -0.63500037 1.3930553 -3021.2578 0 1318315 -3021.2578 -3021.2578 -0.028080543 0.50866426 -0.22168448 -0.37122141 -3021.2578 0 Loop time of 1.61257 on 1 procs for 506 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 = -3021.20871419 -3021.25782957 -3021.25782957 Force two-norm initial, final = 15.7388 0.0017183 Force max component initial, final = 14.6236 0.000483201 Final line search alpha, max atom move = 1 0.000483201 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 63.43 Neigh | 0.40816 | 0.40816 | 0.40816 | 0.0 | 25.31 Comm | 0.068135 | 0.068135 | 0.068135 | 0.0 | 4.23 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.04 Other | | 0.1127 | | | 6.99 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: 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 = 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 : 1318315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318315 -3020.5239 -3020.5239 4027.6944 -1841.8469 2172.9705 11751.96 -3020.5239 0 1318400 -3020.5517 -3020.5517 -261.51608 -355.85612 -355.14422 -73.547897 -3020.5517 0 1318500 -3020.552 -3020.552 -21.887804 -16.474261 -5.2297581 -43.959393 -3020.552 0 1318600 -3020.552 -3020.552 -28.702108 -66.944158 -53.892722 34.730555 -3020.552 0 1318700 -3020.552 -3020.552 1.1710056 0.72201274 1.4289118 1.3620923 -3020.552 0 1318800 -3020.552 -3020.552 -0.072609489 0.19093984 0.66152002 -1.0702883 -3020.552 0 1318900 -3020.552 -3020.552 -0.016392644 -0.13484647 0.067287312 0.01838123 -3020.552 0 1318983 -3020.552 -3020.552 0.035671589 0.016133354 0.047364004 0.043517408 -3020.552 0 Loop time of 1.95171 on 1 procs for 668 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 = -3020.52390846 -3020.55196705 -3020.55196705 Force two-norm initial, final = 11.9762 6.31998e-05 Force max component initial, final = 11.1631 4.49982e-05 Final line search alpha, max atom move = 1 4.49982e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 67.37 Neigh | 0.37597 | 0.37597 | 0.37597 | 0.0 | 19.26 Comm | 0.074255 | 0.074255 | 0.074255 | 0.0 | 3.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.04 Other | | 0.1858 | | | 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: 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 = 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 : 1318983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318983 -3020.0834 -3020.0834 2550.9916 -1321.6793 1384.3659 7590.2881 -3020.0834 0 1319000 -3020.0937 -3020.0937 -832.23853 -1446.8901 378.07153 -1427.897 -3020.0937 0 1319100 -3020.0952 -3020.0952 -16.755371 -89.524088 118.10095 -78.842979 -3020.0952 0 1319200 -3020.0953 -3020.0953 10.693699 13.978829 11.291873 6.8103944 -3020.0953 0 1319300 -3020.0953 -3020.0953 -0.88892974 -1.8312659 -0.34047441 -0.49504895 -3020.0953 0 1319400 -3020.0953 -3020.0953 -0.070991377 -0.35700863 -0.19980908 0.34384358 -3020.0953 0 1319500 -3020.0953 -3020.0953 0.0046354149 -0.18760483 0.38532563 -0.18381455 -3020.0953 0 1319597 -3020.0953 -3020.0953 0.0018995889 0.0070710387 0.0014031385 -0.0027754104 -3020.0953 0 Loop time of 1.20268 on 1 procs for 614 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 = -3020.08343716 -3020.09525616 -3020.09525616 Force two-norm initial, final = 7.74863 7.92401e-06 Force max component initial, final = 7.21131 6.71895e-06 Final line search alpha, max atom move = 1 6.71895e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84843 | 0.84843 | 0.84843 | 0.0 | 70.54 Neigh | 0.20817 | 0.20817 | 0.20817 | 0.0 | 17.31 Comm | 0.047096 | 0.047096 | 0.047096 | 0.0 | 3.92 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.06 Other | | 0.09814 | | | 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: 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 = 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 : 1319597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319597 -3019.8901 -3019.8901 1168.2048 -493.64557 594.74308 3403.5168 -3019.8901 0 1319600 -3019.8904 -3019.8904 1340.8311 657.4084 301.7863 3063.2987 -3019.8904 0 1319700 -3019.8925 -3019.8925 7.2202829 26.404672 17.105446 -21.849269 -3019.8925 0 1319800 -3019.8925 -3019.8925 0.37393456 2.4600041 0.36029667 -1.6984971 -3019.8925 0 1319900 -3019.8925 -3019.8925 -3.978453 -22.694169 8.9606597 1.7981503 -3019.8925 0 1320000 -3019.8925 -3019.8925 0.47749104 0.37493004 1.9609798 -0.90343668 -3019.8925 0 1320100 -3019.8925 -3019.8925 0.058387699 0.18637967 0.25697881 -0.26819538 -3019.8925 0 1320200 -3019.8925 -3019.8925 0.026047361 0.07330549 0.01867304 -0.013836447 -3019.8925 0 1320300 -3019.8925 -3019.8925 -0.012795231 0.0090272859 -0.018509445 -0.028903533 -3019.8925 0 1320318 -3019.8925 -3019.8925 0.00019280076 -2.1973109e-05 0.00088756042 -0.00028718505 -3019.8925 0 Loop time of 2.12178 on 1 procs for 721 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 = -3019.89012123 -3019.8925166 -3019.8925166 Force two-norm initial, final = 3.45463 8.50384e-06 Force max component initial, final = 3.23397 1.91038e-06 Final line search alpha, max atom move = 1 1.91038e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6782 | 1.6782 | 1.6782 | 0.0 | 79.09 Neigh | 0.18452 | 0.18452 | 0.18452 | 0.0 | 8.70 Comm | 0.050314 | 0.050314 | 0.050314 | 0.0 | 2.37 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.2077 | | | 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: 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 = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320318 -3019.9428 -3019.9428 -344.51009 33.629084 -166.34066 -900.8187 -3019.9428 0 1320400 -3019.943 -3019.943 -7.1583506 4.8512043 -17.088095 -9.238161 -3019.943 0 1320500 -3019.943 -3019.943 -1.4470526 -3.3290429 -9.5341098 8.5219948 -3019.943 0 1320600 -3019.943 -3019.943 1.1373748 1.4202734 0.18845575 1.8033951 -3019.943 0 1320700 -3019.943 -3019.943 -0.078880868 0.64416249 -0.14295097 -0.73785412 -3019.943 0 1320800 -3019.943 -3019.943 0.071693171 0.45651552 -0.090137967 -0.15129804 -3019.943 0 1320900 -3019.943 -3019.943 0.005078811 0.0047524624 0.00038074122 0.010103229 -3019.943 0 1321000 -3019.943 -3019.943 -0.00061442785 -0.0012127668 -0.00046198143 -0.00016853528 -3019.943 0 1321100 -3019.943 -3019.943 1.2468839e-07 -1.759612e-06 7.9708489e-07 1.3365922e-06 -3019.943 0 1321173 -3019.943 -3019.943 -1.9734649e-08 -3.7860825e-08 8.6888407e-09 -3.0031962e-08 -3019.943 0 Loop time of 1.8617 on 1 procs for 855 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.94281659 -3019.9429593 -3019.9429593 Force two-norm initial, final = 0.899619 6.70635e-11 Force max component initial, final = 0.855993 3.59762e-11 Final line search alpha, max atom move = 1 3.59762e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 79.54 Neigh | 0.14265 | 0.14265 | 0.14265 | 0.0 | 7.66 Comm | 0.073379 | 0.073379 | 0.073379 | 0.0 | 3.94 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.06 Other | | 0.1635 | | | 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: 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 : 1321173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321173 -3020.2428 -3020.2428 -1615.3701 831.3143 -838.165 -4839.2595 -3020.2428 0 1321200 -3020.2473 -3020.2473 -281.1225 -215.07287 -281.49511 -346.79952 -3020.2473 0 1321300 -3020.2478 -3020.2478 -17.596988 19.6927 -5.8511333 -66.632531 -3020.2478 0 1321400 -3020.2478 -3020.2478 -3.6616502 -2.830232 -3.2826273 -4.8720913 -3020.2478 0 1321500 -3020.2478 -3020.2478 -1.6615324 1.5207903 -7.4847606 0.97937304 -3020.2478 0 1321600 -3020.2478 -3020.2478 0.12952995 -0.65571242 0.2385359 0.80576637 -3020.2478 0 1321659 -3020.2478 -3020.2478 -0.10786725 0.099456677 -0.30773992 -0.11531849 -3020.2478 0 Loop time of 1.08533 on 1 procs for 486 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 = -3020.24276881 -3020.24777568 -3020.24777568 Force two-norm initial, final = 4.92857 0.000433323 Force max component initial, final = 4.59838 0.000292401 Final line search alpha, max atom move = 1 0.000292401 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74009 | 0.74009 | 0.74009 | 0.0 | 68.19 Neigh | 0.19437 | 0.19437 | 0.19437 | 0.0 | 17.91 Comm | 0.051754 | 0.051754 | 0.051754 | 0.0 | 4.77 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.09841 | | | 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: 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 = 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 : 1321659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321659 -3020.7882 -3020.7882 -2752.1277 1603.4567 -1421.8348 -8438.005 -3020.7882 0 1321700 -3020.8037 -3020.8037 -98.006129 28.655444 -317.07301 -5.600819 -3020.8037 0 1321800 -3020.8045 -3020.8045 5.221712 28.712046 -19.33557 6.2886596 -3020.8045 0 1321900 -3020.8045 -3020.8045 15.106612 36.913323 8.5628965 -0.15638427 -3020.8045 0 1322000 -3020.8045 -3020.8045 0.12823534 -0.27542298 -1.577728 2.237857 -3020.8045 0 1322100 -3020.8045 -3020.8045 0.15622005 0.1767092 0.20180029 0.090150641 -3020.8045 0 1322200 -3020.8045 -3020.8045 -0.052113559 -0.0077718633 -0.077111038 -0.071457775 -3020.8045 0 1322300 -3020.8045 -3020.8045 -0.010311748 -0.0070239835 -0.017233689 -0.0066775709 -3020.8045 0 1322400 -3020.8045 -3020.8045 0.00056306103 0.0005262521 0.0005979225 0.00056500848 -3020.8045 0 1322500 -3020.8045 -3020.8045 -1.7963218e-07 -1.3988686e-06 -6.9428029e-08 9.2940012e-07 -3020.8045 0 1322598 -3020.8045 -3020.8045 1.255635e-07 6.8745373e-08 1.8299757e-07 1.2494756e-07 -3020.8045 0 Loop time of 1.75353 on 1 procs for 939 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 = -3020.78815596 -3020.80452937 -3020.80452937 Force two-norm initial, final = 8.63441 2.53604e-10 Force max component initial, final = 8.01735 1.73852e-10 Final line search alpha, max atom move = 1 1.73852e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 74.66 Neigh | 0.2244 | 0.2244 | 0.2244 | 0.0 | 12.80 Comm | 0.075657 | 0.075657 | 0.075657 | 0.0 | 4.31 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.06 Other | | 0.1431 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 150 Dangerous builds = 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 : 1322598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322598 -3021.5742 -3021.5742 -3987.0858 2033.4646 -2035.5735 -11959.149 -3021.5742 0 1322600 -3021.5763 -3021.5763 -2046.7642 -3452.4553 -2684.2137 -3.62362 -3021.5763 0 1322700 -3021.6072 -3021.6072 207.98171 -47.71882 562.01261 109.65134 -3021.6072 0 1322800 -3021.6075 -3021.6075 4.8313267 13.035538 0.055474916 1.4029674 -3021.6075 0 1322900 -3021.6075 -3021.6075 2.5209645 -3.5816021 18.571726 -7.4272307 -3021.6075 0 1323000 -3021.6075 -3021.6075 -1.559641 -3.6316522 -2.1247942 1.0775233 -3021.6075 0 1323100 -3021.6075 -3021.6075 5.329862 7.9589111 -0.074040485 8.1047153 -3021.6075 0 1323200 -3021.6075 -3021.6075 0.016347205 -0.028248157 0.10993924 -0.032649467 -3021.6075 0 1323300 -3021.6075 -3021.6075 -0.11399943 -0.011370121 -0.17814854 -0.15247964 -3021.6075 0 1323400 -3021.6075 -3021.6075 -0.0022661656 -0.0014967103 -0.0022858439 -0.0030159427 -3021.6075 0 1323500 -3021.6075 -3021.6075 3.8267081e-06 3.0555624e-06 4.1370687e-06 4.2874932e-06 -3021.6075 0 1323563 -3021.6075 -3021.6075 2.8356284e-07 3.6428033e-07 2.6211631e-07 2.2429188e-07 -3021.6075 0 Loop time of 2.66963 on 1 procs for 965 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 = -3021.57422035 -3021.60746243 -3021.60746243 Force two-norm initial, final = 12.2025 6.95116e-10 Force max component initial, final = 11.3613 3.45987e-10 Final line search alpha, max atom move = 1 3.45987e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8721 | 1.8721 | 1.8721 | 0.0 | 70.12 Neigh | 0.45795 | 0.45795 | 0.45795 | 0.0 | 17.15 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 3.92 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.04 Other | | 0.2334 | | | 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: 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 = 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 : 1323563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323563 -3022.5833 -3022.5833 -5286.8401 2537.5655 -2898.761 -15499.325 -3022.5833 0 1323600 -3022.6349 -3022.6349 329.50317 144.87942 581.25985 262.37023 -3022.6349 0 1323700 -3022.6381 -3022.6381 -79.323265 -65.523918 -74.734988 -97.710888 -3022.6381 0 1323800 -3022.6381 -3022.6381 -11.109024 -10.778981 -14.569739 -7.9783514 -3022.6381 0 1323900 -3022.6381 -3022.6381 4.7008071 2.1604033 6.3425323 5.5994857 -3022.6381 0 1324000 -3022.6381 -3022.6381 0.015635285 0.01734066 -0.039599123 0.069164318 -3022.6381 0 1324100 -3022.6381 -3022.6381 0.0072017698 0.010702484 0.0026952505 0.0082075744 -3022.6381 0 1324200 -3022.6381 -3022.6381 0.00011813043 0.00021509495 6.412223e-05 7.5174101e-05 -3022.6381 0 1324300 -3022.6381 -3022.6381 5.6545564e-07 2.33721e-06 -2.1020352e-06 1.4611921e-06 -3022.6381 0 1324400 -3022.6381 -3022.6381 -2.8801338e-07 -3.2097539e-07 -1.1252487e-06 5.8218397e-07 -3022.6381 0 1324500 -3022.6381 -3022.6381 7.2620789e-08 8.4394759e-08 8.1531091e-08 5.1936517e-08 -3022.6381 0 1324516 -3022.6381 -3022.6381 -2.2177413e-08 4.7407481e-08 -2.8937599e-08 -8.5002122e-08 -3022.6381 0 Loop time of 2.2327 on 1 procs for 953 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 = -3022.58334402 -3022.6381223 -3022.6381223 Force two-norm initial, final = 15.8116 1.07845e-10 Force max component initial, final = 14.7216 8.07388e-11 Final line search alpha, max atom move = 1 8.07388e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6926 | 1.6926 | 1.6926 | 0.0 | 75.81 Neigh | 0.25742 | 0.25742 | 0.25742 | 0.0 | 11.53 Comm | 0.068437 | 0.068437 | 0.068437 | 0.0 | 3.07 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.017223 | 0.017223 | 0.017223 | 0.0 | 0.77 Other | | 0.1967 | | | 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: 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 = 174 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 : 1324516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324516 -3023.785 -3023.785 -6187.7736 3019.0233 -3563.9463 -18018.398 -3023.785 0 1324600 -3023.86 -3023.86 -93.608522 -21.833254 -144.31766 -114.67465 -3023.86 0 1324700 -3023.8606 -3023.8606 53.662867 176.71262 -8.4227861 -7.3012345 -3023.8606 0 1324800 -3023.8606 -3023.8606 -11.852698 12.998597 -33.750353 -14.806337 -3023.8606 0 1324900 -3023.8606 -3023.8606 -0.29277064 18.31761 -6.9175755 -12.278346 -3023.8606 0 1325000 -3023.8606 -3023.8606 -1.2567365 -5.9007086 4.3837861 -2.253287 -3023.8606 0 1325100 -3023.8606 -3023.8606 -0.36799579 -0.56293413 -0.46887526 -0.072177974 -3023.8606 0 1325200 -3023.8606 -3023.8606 0.026414719 0.10564244 0.21970506 -0.24610334 -3023.8606 0 1325300 -3023.8606 -3023.8606 0.0057667657 0.022469822 0.0072401414 -0.012409666 -3023.8606 0 1325400 -3023.8606 -3023.8606 0.0010139227 -4.0273567e-05 -0.0010929516 0.0041749932 -3023.8606 0 1325500 -3023.8606 -3023.8606 -0.00022543771 -0.00025454152 -0.00018959156 -0.00023218006 -3023.8606 0 1325600 -3023.8606 -3023.8606 -1.3810735e-06 -2.0284832e-05 -1.7098283e-05 3.3239894e-05 -3023.8606 0 1325658 -3023.8606 -3023.8606 -2.4096545e-07 6.85537e-08 -5.439014e-07 -2.4754866e-07 -3023.8606 0 Loop time of 3.09337 on 1 procs for 1142 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 = -3023.78497842 -3023.86064541 -3023.86064541 Force two-norm initial, final = 18.431 5.98385e-10 Force max component initial, final = 17.1097 5.16342e-10 Final line search alpha, max atom move = 1 5.16342e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3241 | 2.3241 | 2.3241 | 0.0 | 75.13 Neigh | 0.34196 | 0.34196 | 0.34196 | 0.0 | 11.05 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 3.90 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.04 Other | | 0.3052 | | | 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: 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 = 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 : 1325658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325658 -3025.1158 -3025.1158 -6929.3404 3464.1019 -4326.8245 -19925.299 -3025.1158 0 1325700 -3025.2032 -3025.2032 -200.20341 -482.83499 -154.54426 36.769021 -3025.2032 0 1325800 -3025.207 -3025.207 -28.797457 165.6579 -109.30383 -142.74644 -3025.207 0 1325900 -3025.2071 -3025.2071 23.268363 40.406045 6.4537029 22.945341 -3025.2071 0 1326000 -3025.2071 -3025.2071 14.505504 32.07618 -3.7702388 15.210571 -3025.2071 0 1326100 -3025.2071 -3025.2071 -5.429349 -7.6226888 -2.0069503 -6.6584079 -3025.2071 0 1326200 -3025.2071 -3025.2071 -0.17007578 0.0037039473 0.15254354 -0.66647482 -3025.2071 0 1326214 -3025.2071 -3025.2071 -0.13102088 0.32857442 -0.37412586 -0.34751119 -3025.2071 0 Loop time of 1.82607 on 1 procs for 556 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 = -3025.11578543 -3025.20711357 -3025.20711357 Force two-norm initial, final = 20.4434 0.000582383 Force max component initial, final = 18.9147 0.000355059 Final line search alpha, max atom move = 1 0.000355059 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1819 | 1.1819 | 1.1819 | 0.0 | 64.72 Neigh | 0.467 | 0.467 | 0.467 | 0.0 | 25.57 Comm | 0.064314 | 0.064314 | 0.064314 | 0.0 | 3.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.1121 | | | 6.14 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: 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 = 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 : 1326214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326214 -3026.4613 -3026.4613 -6559.9264 4113.3328 -4612.1437 -19180.968 -3026.4613 0 1326300 -3026.5491 -3026.5491 -86.709171 -40.3807 -209.30043 -10.446387 -3026.5491 0 1326400 -3026.5502 -3026.5502 -19.232355 13.95561 13.036496 -84.689171 -3026.5502 0 1326500 -3026.5502 -3026.5502 -13.760395 -6.9282751 -17.288692 -17.064217 -3026.5502 0 1326600 -3026.5502 -3026.5502 -0.37676658 -0.80404734 -0.32451144 -0.0017409795 -3026.5502 0 1326700 -3026.5502 -3026.5502 -0.93463876 -1.386674 -0.75095604 -0.6662862 -3026.5502 0 1326800 -3026.5502 -3026.5502 0.060615671 -0.047587367 -0.15261236 0.38204674 -3026.5502 0 1326900 -3026.5502 -3026.5502 0.21531112 0.35251373 0.18559397 0.10782566 -3026.5502 0 1327000 -3026.5502 -3026.5502 0.00054250287 0.0031265334 -0.0022296361 0.0007306113 -3026.5502 0 1327100 -3026.5502 -3026.5502 3.7875238e-06 -1.9492658e-06 9.7978696e-06 3.5139677e-06 -3026.5502 0 1327200 -3026.5502 -3026.5502 2.3751457e-07 -6.5582354e-08 -1.2628243e-05 1.3406369e-05 -3026.5502 0 1327300 -3026.5502 -3026.5502 -3.7374186e-08 -2.588245e-08 5.0830955e-09 -9.1323203e-08 -3026.5502 0 1327309 -3026.5502 -3026.5502 -2.0397027e-08 -1.3127616e-08 1.3821834e-07 -1.8628181e-07 -3026.5502 0 Loop time of 2.48617 on 1 procs for 1095 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 = -3026.46127559 -3026.55018037 -3026.55018037 Force two-norm initial, final = 19.9435 2.33713e-10 Force max component initial, final = 18.2021 1.76787e-10 Final line search alpha, max atom move = 1 1.76787e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8398 | 1.8398 | 1.8398 | 0.0 | 74.00 Neigh | 0.30273 | 0.30273 | 0.30273 | 0.0 | 12.18 Comm | 0.092946 | 0.092946 | 0.092946 | 0.0 | 3.74 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.05 Other | | 0.2492 | | | 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: 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 = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327309 -3027.6274 -3027.6274 -5709.7979 4345.9772 -4908.0699 -16567.301 -3027.6274 0 1327400 -3027.6924 -3027.6924 -64.62144 74.08446 -267.74401 -0.20476957 -3027.6924 0 1327500 -3027.6929 -3027.6929 7.2221657 29.304867 -3.4142186 -4.2241514 -3027.6929 0 1327600 -3027.6929 -3027.6929 -9.8692107 17.591838 -32.686679 -14.512791 -3027.6929 0 1327700 -3027.6929 -3027.6929 -2.965587 -2.9932461 -0.38151507 -5.5219997 -3027.6929 0 1327800 -3027.6929 -3027.6929 0.029763079 0.10547645 -0.26443567 0.24824846 -3027.6929 0 1327900 -3027.6929 -3027.6929 0.2674022 0.25112596 0.28268573 0.26839491 -3027.6929 0 1328000 -3027.6929 -3027.6929 -0.0082516065 -0.038339094 0.062818972 -0.049234698 -3027.6929 0 1328100 -3027.6929 -3027.6929 -0.00022172717 -0.00057636978 7.6367325e-05 -0.00016517907 -3027.6929 0 1328196 -3027.6929 -3027.6929 1.2644021e-05 1.5152183e-05 1.0979654e-05 1.1800225e-05 -3027.6929 0 Loop time of 2.54415 on 1 procs for 887 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 = -3027.62738523 -3027.69290066 -3027.69290066 Force two-norm initial, final = 17.5887 3.20393e-08 Force max component initial, final = 15.717 1.4368e-08 Final line search alpha, max atom move = 1 1.4368e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.836 | 1.836 | 1.836 | 0.0 | 72.16 Neigh | 0.36869 | 0.36869 | 0.36869 | 0.0 | 14.49 Comm | 0.12154 | 0.12154 | 0.12154 | 0.0 | 4.78 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.04 Other | | 0.2168 | | | 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: 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 = 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 : 1328196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328196 -3028.353 -3028.353 -3353.4715 4678.6573 -4749.849 -9989.2228 -3028.353 0 1328200 -3028.3656 -3028.3656 1534.527 9440.8315 2909.5956 -7746.8461 -3028.3656 0 1328300 -3028.3776 -3028.3776 32.485635 91.34619 -24.721927 30.832642 -3028.3776 0 1328400 -3028.3776 -3028.3776 4.2461835 1.3028134 5.4225793 6.0131578 -3028.3776 0 1328500 -3028.3776 -3028.3776 -3.7462645 -11.435511 5.8199642 -5.6232472 -3028.3776 0 1328600 -3028.3776 -3028.3776 -0.058391295 -0.077484651 -0.10729403 0.0096048 -3028.3776 0 1328700 -3028.3776 -3028.3776 0.17513923 0.1876388 -0.31123401 0.64901289 -3028.3776 0 1328800 -3028.3776 -3028.3776 -0.086408944 -0.040668614 -0.05988939 -0.15866883 -3028.3776 0 1328900 -3028.3776 -3028.3776 -0.00084840364 -0.00065254556 0.0025435671 -0.0044362325 -3028.3776 0 1329000 -3028.3776 -3028.3776 -1.8323009e-06 -1.1162239e-06 -2.218228e-06 -2.1624508e-06 -3028.3776 0 1329100 -3028.3776 -3028.3776 -3.2450398e-08 -2.6856653e-07 -6.339132e-08 2.3460665e-07 -3028.3776 0 1329126 -3028.3776 -3028.3776 -1.7087787e-07 4.4322907e-08 -3.8302928e-07 -1.7392722e-07 -3028.3776 0 Loop time of 2.45634 on 1 procs for 930 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 = -3028.35301718 -3028.37764899 -3028.37764899 Force two-norm initial, final = 11.7788 4.07725e-10 Force max component initial, final = 9.47405 3.63272e-10 Final line search alpha, max atom move = 1 3.63272e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8039 | 1.8039 | 1.8039 | 0.0 | 73.44 Neigh | 0.28866 | 0.28866 | 0.28866 | 0.0 | 11.75 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 4.14 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.04 Other | | 0.2608 | | | 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: 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 = 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 : 1329126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329126 -3028.3606 -3028.3606 167.59832 4610.9354 -4119.3352 11.19474 -3028.3606 0 1329200 -3028.3612 -3028.3612 -0.14928223 -1.8541957 0.16480898 1.24154 -3028.3612 0 1329300 -3028.3612 -3028.3612 -0.24468985 0.1929759 -0.21577855 -0.7112669 -3028.3612 0 1329400 -3028.3612 -3028.3612 -0.073384126 -0.34035276 -0.10022042 0.2204208 -3028.3612 0 1329500 -3028.3612 -3028.3612 0.018607638 0.018001009 -0.11348407 0.15130598 -3028.3612 0 1329600 -3028.3612 -3028.3612 -0.00030616412 -0.00010009839 -0.00011756079 -0.0007008332 -3028.3612 0 1329700 -3028.3612 -3028.3612 -7.4616972e-06 2.5645966e-08 -1.4943396e-05 -7.4673414e-06 -3028.3612 0 1329800 -3028.3612 -3028.3612 -1.6620822e-07 -2.2859151e-07 -1.2842884e-07 -1.4160433e-07 -3028.3612 0 1329806 -3028.3612 -3028.3612 -3.0857243e-07 -4.1761742e-07 -1.3985488e-07 -3.68245e-07 -3028.3612 0 Loop time of 1.32357 on 1 procs for 680 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 = -3028.36061118 -3028.36115841 -3028.36115841 Force two-norm initial, final = 5.86328 5.66019e-10 Force max component initial, final = 4.37249 3.9597e-10 Final line search alpha, max atom move = 1 3.9597e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 84.65 Neigh | 0.0036716 | 0.0036716 | 0.0036716 | 0.0 | 0.28 Comm | 0.036432 | 0.036432 | 0.036432 | 0.0 | 2.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.1622 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329806 -3027.5088 -3027.5088 4415.4953 4060.5048 -3133.1791 12319.16 -3027.5088 0 1329900 -3027.542 -3027.542 -26.56243 -230.34852 74.303315 76.357912 -3027.542 0 1330000 -3027.5422 -3027.5422 -34.813667 -8.2056349 -94.317802 -1.9175652 -3027.5422 0 1330100 -3027.5423 -3027.5423 1.2024617 4.2889479 1.3545122 -2.036075 -3027.5423 0 1330200 -3027.5423 -3027.5423 0.2837131 0.50942384 -1.3198394 1.6615548 -3027.5423 0 1330300 -3027.5423 -3027.5423 2.3689074 2.7027291 2.586464 1.8175292 -3027.5423 0 1330400 -3027.5423 -3027.5423 -0.022736837 -0.023765993 -0.028383458 -0.016061059 -3027.5423 0 1330500 -3027.5423 -3027.5423 0.0045464464 0.0046626039 0.0075285363 0.001448199 -3027.5423 0 1330600 -3027.5423 -3027.5423 -5.8987334e-05 -4.3647288e-05 -5.2635929e-05 -8.0678785e-05 -3027.5423 0 1330700 -3027.5423 -3027.5423 1.8611538e-08 1.7666804e-08 2.3902492e-08 1.4265319e-08 -3027.5423 0 1330709 -3027.5423 -3027.5423 5.4032859e-08 6.2269372e-08 4.5548018e-08 5.4281187e-08 -3027.5423 0 Loop time of 2.63354 on 1 procs for 903 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 = -3027.50877919 -3027.54225738 -3027.54225738 Force two-norm initial, final = 13.1897 9.77598e-11 Force max component initial, final = 11.6822 5.90577e-11 Final line search alpha, max atom move = 1 5.90577e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8469 | 1.8469 | 1.8469 | 0.0 | 70.13 Neigh | 0.46921 | 0.46921 | 0.46921 | 0.0 | 17.82 Comm | 0.095075 | 0.095075 | 0.095075 | 0.0 | 3.61 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.04 Other | | 0.2212 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 266 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330709 -3025.9132 -3025.9132 8506.6583 3146.5805 -1850.7798 24224.174 -3025.9132 0 1330800 -3026.0329 -3026.0329 -623.69009 -883.94956 -520.68508 -466.43565 -3026.0329 0 1330900 -3026.0337 -3026.0337 32.348899 31.611318 -3.3537432 68.789123 -3026.0337 0 1331000 -3026.0337 -3026.0337 -26.705761 -53.684343 -19.693634 -6.7393053 -3026.0337 0 1331100 -3026.0337 -3026.0337 3.6785211 3.5093002 -2.9365804 10.462843 -3026.0337 0 1331200 -3026.0337 -3026.0337 2.8329784 5.3070458 1.0870867 2.1048028 -3026.0337 0 1331300 -3026.0337 -3026.0337 -0.42607664 -1.4825018 0.26451262 -0.060240702 -3026.0337 0 1331400 -3026.0337 -3026.0337 -0.45983106 0.49015565 0.40932785 -2.2789767 -3026.0337 0 1331500 -3026.0337 -3026.0337 -0.066239536 0.16681453 -0.052822288 -0.31271085 -3026.0337 0 1331600 -3026.0337 -3026.0337 -0.10268105 -0.16413052 -0.075235511 -0.068677119 -3026.0337 0 1331700 -3026.0337 -3026.0337 -0.018739986 0.021380548 -0.0051947027 -0.072405803 -3026.0337 0 1331800 -3026.0337 -3026.0337 0.00011148964 -0.003178679 -0.019448392 0.02296154 -3026.0337 0 1331900 -3026.0337 -3026.0337 2.7031375e-05 2.6805881e-05 3.0297619e-05 2.3990624e-05 -3026.0337 0 1332000 -3026.0337 -3026.0337 5.1362534e-08 1.2350664e-07 2.0682546e-08 9.8984172e-09 -3026.0337 0 1332047 -3026.0337 -3026.0337 -1.2072667e-08 1.3184109e-08 1.2392777e-08 -6.1794889e-08 -3026.0337 0 Loop time of 2.98855 on 1 procs for 1338 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 = -3025.91320323 -3026.03372112 -3026.03372112 Force two-norm initial, final = 24.3381 7.83242e-11 Force max component initial, final = 22.9758 5.86057e-11 Final line search alpha, max atom move = 1 5.86057e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2381 | 2.2381 | 2.2381 | 0.0 | 74.89 Neigh | 0.3302 | 0.3302 | 0.3302 | 0.0 | 11.05 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 4.01 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.05 Other | | 0.2986 | | | 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: 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 = 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 : 1332047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332047 -3023.8811 -3023.8811 11347.584 1817.2892 -680.56185 32906.024 -3023.8811 0 1332100 -3024.083 -3024.083 476.51441 298.81771 494.97993 635.74558 -3024.083 0 1332200 -3024.0907 -3024.0907 -82.619089 301.2936 -250.84567 -298.30519 -3024.0907 0 1332300 -3024.0909 -3024.0909 12.673374 38.049368 -19.395081 19.365835 -3024.0909 0 1332400 -3024.0909 -3024.0909 2.1426454 4.9189437 5.4798666 -3.970874 -3024.0909 0 1332500 -3024.0909 -3024.0909 3.8327394 2.4603553 3.9564011 5.0814618 -3024.0909 0 1332600 -3024.0909 -3024.0909 1.5567647 2.3379549 1.9314715 0.40086769 -3024.0909 0 1332700 -3024.0909 -3024.0909 1.7205793 1.0278273 2.8577189 1.2761918 -3024.0909 0 1332800 -3024.0909 -3024.0909 -0.045059592 0.75687395 0.28778365 -1.1798364 -3024.0909 0 1332823 -3024.0909 -3024.0909 0.034307186 0.079591387 -0.3318757 0.35520587 -3024.0909 0 Loop time of 1.76724 on 1 procs for 776 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 = -3023.881104 -3024.09087707 -3024.09087707 Force two-norm initial, final = 32.744 0.000471858 Force max component initial, final = 31.2209 0.000336986 Final line search alpha, max atom move = 1 0.000336986 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2474 | 1.2474 | 1.2474 | 0.0 | 70.58 Neigh | 0.30795 | 0.30795 | 0.30795 | 0.0 | 17.43 Comm | 0.083273 | 0.083273 | 0.083273 | 0.0 | 4.71 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Other | | 0.1277 | | | 7.22 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: 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 = 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 : 1332823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332823 -3021.726 -3021.726 12355.461 268.03581 75.059684 36723.289 -3021.726 0 1332900 -3021.9775 -3021.9775 -2664.2285 -3852.3412 -1515.0466 -2625.2977 -3021.9775 0 1333000 -3021.9819 -3021.9819 65.163662 157.57652 -22.753935 60.668396 -3021.9819 0 1333100 -3021.9819 -3021.9819 -29.608812 -39.77296 -18.268027 -30.785447 -3021.9819 0 1333200 -3021.982 -3021.982 -0.58456438 3.8350068 0.24846307 -5.837163 -3021.982 0 1333300 -3021.982 -3021.982 -0.2225174 0.0032887734 -0.20789286 -0.46294811 -3021.982 0 1333400 -3021.982 -3021.982 0.022841616 0.075605191 0.25058309 -0.25766343 -3021.982 0 1333500 -3021.982 -3021.982 -0.001313901 0.0014051848 -0.0019699412 -0.0033769465 -3021.982 0 1333600 -3021.982 -3021.982 4.1117228e-09 2.3456696e-07 9.234027e-08 -3.1457207e-07 -3021.982 0 1333640 -3021.982 -3021.982 4.3072415e-08 4.2965975e-08 6.0290391e-08 2.596088e-08 -3021.982 0 Loop time of 2.01744 on 1 procs for 817 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 = -3021.72598724 -3021.98195444 -3021.98195444 Force two-norm initial, final = 36.4899 1.20829e-10 Force max component initial, final = 34.8588 5.72564e-11 Final line search alpha, max atom move = 1 5.72564e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3941 | 1.3941 | 1.3941 | 0.0 | 69.10 Neigh | 0.3148 | 0.3148 | 0.3148 | 0.0 | 15.60 Comm | 0.12163 | 0.12163 | 0.12163 | 0.0 | 6.03 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.04 Other | | 0.1858 | | | 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: 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 = 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 : 1333640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333640 -3019.6516 -3019.6516 12391.144 -643.1081 490.48846 37326.052 -3019.6516 0 1333700 -3019.9022 -3019.9022 -4244.8869 -7492.0546 -3292.4849 -1950.1211 -3019.9022 0 1333800 -3019.9084 -3019.9084 -25.068667 -28.612532 18.07732 -64.67079 -3019.9084 0 1333900 -3019.9085 -3019.9085 -5.7923829 -49.713912 52.975434 -20.638671 -3019.9085 0 1334000 -3019.9085 -3019.9085 2.2476492 1.8688895 0.64587984 4.2281783 -3019.9085 0 1334100 -3019.9085 -3019.9085 -1.7569185 3.9632162 -8.74144 -0.49253155 -3019.9085 0 1334200 -3019.9085 -3019.9085 0.043739334 0.065012634 0.062166488 0.0040388815 -3019.9085 0 1334204 -3019.9085 -3019.9085 -0.012043255 -0.015869003 0.015470798 -0.035731561 -3019.9085 0 Loop time of 2.01048 on 1 procs for 564 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.65164161 -3019.90851494 -3019.90851494 Force two-norm initial, final = 37.0593 8.9912e-05 Force max component initial, final = 35.4494 3.39331e-05 Final line search alpha, max atom move = 1 3.39331e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 61.53 Neigh | 0.4885 | 0.4885 | 0.4885 | 0.0 | 24.30 Comm | 0.082995 | 0.082995 | 0.082995 | 0.0 | 4.13 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.03 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: 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 = 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 : 1334204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334204 -3017.762 -3017.762 11574.471 -1349.0143 755.54469 35316.882 -3017.762 0 1334300 -3017.9887 -3017.9887 1347.4659 334.50944 2143.9576 1563.9307 -3017.9887 0 1334400 -3017.9899 -3017.9899 3.8446432 -18.485537 32.830147 -2.8106808 -3017.9899 0 1334500 -3017.9899 -3017.9899 -42.166649 -21.443466 -58.016854 -47.039628 -3017.9899 0 1334600 -3017.9899 -3017.9899 4.026195 6.854592 2.506027 2.7179661 -3017.9899 0 1334700 -3017.9899 -3017.9899 -0.087610779 0.069493122 -0.2171568 -0.11516866 -3017.9899 0 1334800 -3017.9899 -3017.9899 -0.016055976 -0.11277907 -0.11888109 0.18349223 -3017.9899 0 1334900 -3017.9899 -3017.9899 -0.098314725 -0.071345571 -0.25272359 0.029124982 -3017.9899 0 1335000 -3017.9899 -3017.9899 -0.00089117539 -0.036557019 0.048382889 -0.014499397 -3017.9899 0 1335100 -3017.9899 -3017.9899 -0.0081075772 0.003905044 -0.038332776 0.010105001 -3017.9899 0 1335200 -3017.9899 -3017.9899 0.0025957058 0.0072639843 0.0047176871 -0.0041945541 -3017.9899 0 1335300 -3017.9899 -3017.9899 -5.3467721e-08 0.0001794284 0.00020248817 -0.00038207697 -3017.9899 0 1335379 -3017.9899 -3017.9899 4.7628316e-08 -1.8302597e-07 1.9850164e-08 3.0606075e-07 -3017.9899 0 Loop time of 2.87404 on 1 procs for 1175 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 = -3017.76201822 -3017.98993148 -3017.98993148 Force two-norm initial, final = 35.0625 1.38473e-09 Force max component initial, final = 33.5593 3.85667e-10 Final line search alpha, max atom move = 1 3.85667e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0691 | 2.0691 | 2.0691 | 0.0 | 71.99 Neigh | 0.34323 | 0.34323 | 0.34323 | 0.0 | 11.94 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 4.48 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.05 Other | | 0.3313 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1335379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335379 -3018.5861 -3018.5861 -3330.3277 -717.09122 894.15643 -10168.048 -3018.5861 0 1335400 -3018.6053 -3018.6053 -671.4138 -1762.0479 193.50966 -445.70313 -3018.6053 0 1335500 -3018.6082 -3018.6082 -642.57153 -380.43946 -814.36826 -732.90688 -3018.6082 0 1335600 -3018.6082 -3018.6082 -0.92889987 -2.8228885 7.2472154 -7.2110264 -3018.6082 0 1335700 -3018.6082 -3018.6082 -1.410389 -1.0037879 -1.7488426 -1.4785365 -3018.6082 0 1335800 -3018.6082 -3018.6082 1.6712413 2.0135585 0.71509232 2.2850729 -3018.6082 0 1335900 -3018.6082 -3018.6082 -0.20835346 -0.25819645 -0.44115322 0.074289284 -3018.6082 0 1335985 -3018.6082 -3018.6082 0.91357189 1.3869591 0.89552577 0.45823075 -3018.6082 0 Loop time of 1.35947 on 1 procs for 606 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 = -3018.58606166 -3018.60820097 -3018.60820097 Force two-norm initial, final = 10.1303 0.00177028 Force max component initial, final = 9.66713 0.00131841 Final line search alpha, max atom move = 1 0.00131841 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88712 | 0.88712 | 0.88712 | 0.0 | 65.25 Neigh | 0.31035 | 0.31035 | 0.31035 | 0.0 | 22.83 Comm | 0.062496 | 0.062496 | 0.062496 | 0.0 | 4.60 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.05 Other | | 0.09871 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1335985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335985 -3016.7309 -3016.7309 10361.387 -1780.9991 1098.7391 31766.42 -3016.7309 0 1336000 -3016.8867 -3016.8867 -1939.096 5241.8768 -5211.8903 -5847.2745 -3016.8867 0 1336100 -3016.9128 -3016.9128 55.782403 274.48556 657.06729 -764.20564 -3016.9128 0 1336200 -3016.9134 -3016.9134 -13.906627 -79.871652 53.074337 -14.922564 -3016.9134 0 1336300 -3016.9134 -3016.9134 -126.8808 -243.4029 14.955323 -152.19484 -3016.9134 0 1336400 -3016.9134 -3016.9134 -5.5791627 -3.3405308 3.9397717 -17.336729 -3016.9134 0 1336500 -3016.9134 -3016.9134 2.4686996 -1.2760099 1.9940327 6.6880761 -3016.9134 0 1336600 -3016.9134 -3016.9134 0.14191415 1.4374324 -0.011669682 -1.0000203 -3016.9134 0 1336700 -3016.9134 -3016.9134 0.49432566 -0.13012679 0.73185058 0.88125321 -3016.9134 0 1336800 -3016.9134 -3016.9134 0.1853367 0.0086656072 0.31699039 0.23035409 -3016.9134 0 1336900 -3016.9134 -3016.9134 -0.026680552 -0.0012114661 -0.070085295 -0.0087448944 -3016.9134 0 1337000 -3016.9134 -3016.9134 0.0020257049 -0.0051434181 0.0095127509 0.0017077818 -3016.9134 0 1337078 -3016.9134 -3016.9134 -0.0005850768 -9.7379726e-05 0.00090494711 -0.0025627978 -3016.9134 0 Loop time of 2.64232 on 1 procs for 1093 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 = -3016.73088022 -3016.91344972 -3016.91344972 Force two-norm initial, final = 31.5346 2.67029e-06 Force max component initial, final = 30.1962 2.43606e-06 Final line search alpha, max atom move = 1 2.43606e-06 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0386 | 2.0386 | 2.0386 | 0.0 | 77.15 Neigh | 0.3023 | 0.3023 | 0.3023 | 0.0 | 11.44 Comm | 0.095134 | 0.095134 | 0.095134 | 0.0 | 3.60 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.05 Other | | 0.2048 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 215 Dangerous builds = 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 : 1337078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337078 -3015.3171 -3015.3171 8745.3977 -2039.8391 921.39926 27354.633 -3015.3171 0 1337100 -3015.4396 -3015.4396 -45.753345 386.36662 50.246811 -573.87347 -3015.4396 0 1337200 -3015.4545 -3015.4545 53.358307 -8.9534087 115.40156 53.626772 -3015.4545 0 1337300 -3015.4547 -3015.4547 -70.762774 -55.600306 -128.99874 -27.689279 -3015.4547 0 1337400 -3015.4548 -3015.4548 -14.647977 -17.097453 -19.015395 -7.8310828 -3015.4548 0 1337500 -3015.4548 -3015.4548 0.015743428 -0.037732547 -0.064465774 0.14942861 -3015.4548 0 1337600 -3015.4548 -3015.4548 0.0011597716 -0.0015343096 0.0023946428 0.0026189815 -3015.4548 0 1337700 -3015.4548 -3015.4548 -9.6187702e-05 -9.8731606e-05 -0.00012103052 -6.8800985e-05 -3015.4548 0 1337800 -3015.4548 -3015.4548 4.0212808e-06 1.0472139e-05 -1.2179795e-06 2.809683e-06 -3015.4548 0 1337881 -3015.4548 -3015.4548 9.9562257e-07 3.5644761e-07 1.6083674e-06 1.0220527e-06 -3015.4548 0 Loop time of 1.92049 on 1 procs for 803 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 = -3015.31707291 -3015.45477912 -3015.45477912 Force two-norm initial, final = 27.1949 1.86042e-09 Force max component initial, final = 26.0151 1.53019e-09 Final line search alpha, max atom move = 1 1.53019e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3761 | 1.3761 | 1.3761 | 0.0 | 71.66 Neigh | 0.27165 | 0.27165 | 0.27165 | 0.0 | 14.15 Comm | 0.078322 | 0.078322 | 0.078322 | 0.0 | 4.08 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.1932 | | | 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: 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 = 207 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337881 -3014.1419 -3014.1419 7242.8307 -1979.2184 823.30806 22884.402 -3014.1419 0 1337900 -3014.2277 -3014.2277 1250.922 4362.5724 3435.8356 -4045.6421 -3014.2277 0 1338000 -3014.2395 -3014.2395 -7.8844366 -153.13099 72.929292 56.548392 -3014.2395 0 1338100 -3014.2395 -3014.2395 -4.3072058 48.564759 -41.332232 -20.154144 -3014.2395 0 1338200 -3014.2395 -3014.2395 0.76830854 -8.8461385 2.5261838 8.6248803 -3014.2395 0 1338300 -3014.2395 -3014.2395 0.2965584 0.92575345 -3.3937753 3.3576971 -3014.2395 0 1338400 -3014.2395 -3014.2395 -0.12474374 -0.28728834 -0.22734079 0.14039792 -3014.2395 0 1338500 -3014.2395 -3014.2395 -0.070459225 -0.080607477 -0.13978291 0.009012714 -3014.2395 0 1338567 -3014.2395 -3014.2395 0.36669696 0.64789356 0.20472177 0.24747557 -3014.2395 0 Loop time of 1.79488 on 1 procs for 686 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 = -3014.14193963 -3014.23951883 -3014.23951883 Force two-norm initial, final = 22.7688 0.000721615 Force max component initial, final = 21.773 0.000616679 Final line search alpha, max atom move = 1 0.000616679 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 62.20 Neigh | 0.45015 | 0.45015 | 0.45015 | 0.0 | 25.08 Comm | 0.06991 | 0.06991 | 0.06991 | 0.0 | 3.89 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.04 Other | | 0.1575 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 260 Dangerous builds = 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 : 1338567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338567 -3013.2025 -3013.2025 5869.3135 -1622.991 737.57647 18493.355 -3013.2025 0 1338600 -3013.2614 -3013.2614 27.233817 211.20275 13.632333 -143.13363 -3013.2614 0 1338700 -3013.2664 -3013.2664 12.877863 -86.691833 99.545235 25.780187 -3013.2664 0 1338800 -3013.2665 -3013.2665 -2.7332363 3.2424362 19.36847 -30.810615 -3013.2665 0 1338900 -3013.2665 -3013.2665 -6.1530347 -6.7207547 -11.179917 -0.5584324 -3013.2665 0 1339000 -3013.2665 -3013.2665 -0.22396434 -0.31011384 -0.34332664 -0.018452549 -3013.2665 0 1339100 -3013.2665 -3013.2665 -0.10879655 -0.19064528 0.18640301 -0.32214739 -3013.2665 0 1339142 -3013.2665 -3013.2665 -0.078976072 -0.29094835 0.071430624 -0.017410493 -3013.2665 0 Loop time of 1.56537 on 1 procs for 575 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 = -3013.20249308 -3013.26649896 -3013.26649896 Force two-norm initial, final = 18.3921 0.000298938 Force max component initial, final = 17.6016 0.00027701 Final line search alpha, max atom move = 1 0.00027701 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95157 | 0.95157 | 0.95157 | 0.0 | 60.79 Neigh | 0.41537 | 0.41537 | 0.41537 | 0.0 | 26.54 Comm | 0.093786 | 0.093786 | 0.093786 | 0.0 | 5.99 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.04 Other | | 0.1039 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 230 Dangerous builds = 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 : 1339142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339142 -3012.4918 -3012.4918 4377.6141 -1353.9183 509.63714 13977.123 -3012.4918 0 1339200 -3012.5277 -3012.5277 -70.811864 -361.35152 220.03142 -71.115488 -3012.5277 0 1339300 -3012.5289 -3012.5289 -33.549703 -5.2986982 -68.948033 -26.40238 -3012.5289 0 1339400 -3012.5289 -3012.5289 -17.469081 -4.233098 -28.067661 -20.106483 -3012.5289 0 1339500 -3012.5289 -3012.5289 -1.6087961 -1.8628055 -1.1835235 -1.7800594 -3012.5289 0 1339600 -3012.5289 -3012.5289 -0.13171192 -0.18540941 0.62632656 -0.8360529 -3012.5289 0 1339700 -3012.5289 -3012.5289 0.046651405 0.12139197 -0.057868877 0.076431127 -3012.5289 0 1339800 -3012.5289 -3012.5289 -0.0014764401 -0.0040917582 0.0002027716 -0.00054033358 -3012.5289 0 1339900 -3012.5289 -3012.5289 8.6150628e-05 0.00010467237 6.3355136e-05 9.0424376e-05 -3012.5289 0 1339930 -3012.5289 -3012.5289 -8.0680897e-08 -1.5461297e-07 -1.3734005e-07 4.9910326e-08 -3012.5289 0 Loop time of 2.43213 on 1 procs for 788 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 = -3012.49180389 -3012.52893242 -3012.52893242 Force two-norm initial, final = 13.908 3.14057e-10 Force max component initial, final = 13.3071 1.47239e-10 Final line search alpha, max atom move = 1 1.47239e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8284 | 1.8284 | 1.8284 | 0.0 | 75.18 Neigh | 0.3024 | 0.3024 | 0.3024 | 0.0 | 12.43 Comm | 0.077899 | 0.077899 | 0.077899 | 0.0 | 3.20 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.04 Other | | 0.2222 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 170 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339930 -3012.0024 -3012.0024 3015.3717 -1049.8605 441.33559 9654.64 -3012.0024 0 1340000 -3012.0199 -3012.0199 424.65047 285.3227 251.7001 736.9286 -3012.0199 0 1340100 -3012.0202 -3012.0202 -29.775534 -4.0167212 -56.983436 -28.326446 -3012.0202 0 1340200 -3012.0202 -3012.0202 -13.75543 -21.274722 -21.397112 1.4055429 -3012.0202 0 1340300 -3012.0202 -3012.0202 2.2922539 2.7400237 5.2391472 -1.1024092 -3012.0202 0 1340400 -3012.0202 -3012.0202 -0.033343088 -0.033430753 -0.0036404964 -0.062958016 -3012.0202 0 1340429 -3012.0202 -3012.0202 0.014780834 -0.059003807 -0.073570125 0.17691643 -3012.0202 0 Loop time of 1.11725 on 1 procs for 499 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 = -3012.00235094 -3012.02023008 -3012.02023008 Force two-norm initial, final = 9.61595 0.000208276 Force max component initial, final = 9.19397 0.000168475 Final line search alpha, max atom move = 1 0.000168475 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7707 | 0.7707 | 0.7707 | 0.0 | 68.98 Neigh | 0.19763 | 0.19763 | 0.19763 | 0.0 | 17.69 Comm | 0.04435 | 0.04435 | 0.04435 | 0.0 | 3.97 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.1038 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 150 Dangerous builds = 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 : 1340429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340429 -3011.7285 -3011.7285 1808.2693 -354.10592 252.70018 5526.2138 -3011.7285 0 1340500 -3011.7342 -3011.7342 -261.72674 -273.39136 -332.86683 -178.92203 -3011.7342 0 1340600 -3011.7342 -3011.7342 12.009098 5.9836657 17.481706 12.561922 -3011.7342 0 1340700 -3011.7342 -3011.7342 -3.4303262 1.465132 -4.9615952 -6.7945155 -3011.7342 0 1340800 -3011.7342 -3011.7342 -1.0200209 -1.6762144 -0.62550268 -0.75834557 -3011.7342 0 1340900 -3011.7342 -3011.7342 0.020044703 -0.084536419 0.093505356 0.051165171 -3011.7342 0 1341000 -3011.7342 -3011.7342 -0.00033649306 -0.0032079113 -0.001272616 0.0034710482 -3011.7342 0 1341100 -3011.7342 -3011.7342 -1.778772e-05 -2.1053332e-05 -1.4963345e-05 -1.7346484e-05 -3011.7342 0 1341109 -3011.7342 -3011.7342 4.3877636e-05 4.9786928e-05 3.8900462e-05 4.2945519e-05 -3011.7342 0 Loop time of 1.96537 on 1 procs for 680 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 = -3011.72846488 -3011.73424712 -3011.73424712 Force two-norm initial, final = 5.47578 7.2818e-08 Force max component initial, final = 5.26339 4.74239e-08 Final line search alpha, max atom move = 1 4.74239e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 77.05 Neigh | 0.19683 | 0.19683 | 0.19683 | 0.0 | 10.01 Comm | 0.077472 | 0.077472 | 0.077472 | 0.0 | 3.94 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.04 Other | | 0.1757 | | | 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: 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 = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341109 -3011.6684 -3011.6684 334.37636 -152.19623 26.395728 1128.9296 -3011.6684 0 1341200 -3011.6687 -3011.6687 -43.496206 21.328692 -48.181744 -103.63557 -3011.6687 0 1341300 -3011.6687 -3011.6687 2.7504003 1.573487 3.2982541 3.37946 -3011.6687 0 1341400 -3011.6687 -3011.6687 0.030863697 0.090395274 -0.042308368 0.044504183 -3011.6687 0 1341500 -3011.6687 -3011.6687 0.11556395 0.078135748 0.14549666 0.12305944 -3011.6687 0 1341600 -3011.6687 -3011.6687 2.0983996e-05 0.00011073366 -2.6860131e-06 -4.5095663e-05 -3011.6687 0 1341700 -3011.6687 -3011.6687 9.3364924e-07 -5.9135866e-06 3.7826278e-06 4.9319065e-06 -3011.6687 0 1341800 -3011.6687 -3011.6687 1.5868801e-06 1.2406899e-06 1.4629435e-06 2.0570068e-06 -3011.6687 0 1341848 -3011.6687 -3011.6687 2.1452957e-07 1.2541632e-07 2.2514206e-07 2.9303032e-07 -3011.6687 0 Loop time of 1.79172 on 1 procs for 739 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 = -3011.6684055 -3011.6686946 -3011.6686946 Force two-norm initial, final = 1.1349 4.56295e-10 Force max component initial, final = 1.07534 2.79121e-10 Final line search alpha, max atom move = 1 2.79121e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 78.68 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 7.02 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 6.68 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.05 Other | | 0.1356 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1341848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341848 -3011.8202 -3011.8202 -843.19509 320.1844 -103.08563 -2746.684 -3011.8202 0 1341900 -3011.8216 -3011.8216 -44.54879 -49.824217 -55.170645 -28.651508 -3011.8216 0 1342000 -3011.8217 -3011.8217 -2.9546502 -6.7985383 -8.7944177 6.7290055 -3011.8217 0 1342100 -3011.8217 -3011.8217 -2.3473485 -2.9706996 -4.0218579 -0.049487971 -3011.8217 0 1342200 -3011.8217 -3011.8217 -6.9126706 -6.9953957 -7.0656225 -6.6769937 -3011.8217 0 1342300 -3011.8217 -3011.8217 0.018489411 -0.0104546 -0.055479778 0.12140261 -3011.8217 0 1342400 -3011.8217 -3011.8217 0.02413972 -0.0053420159 0.063186899 0.014574278 -3011.8217 0 1342500 -3011.8217 -3011.8217 7.4618879e-05 0.00053458707 -3.5025951e-05 -0.00027570449 -3011.8217 0 1342600 -3011.8217 -3011.8217 -1.3504404e-05 -8.0858305e-05 4.8648225e-05 -8.3031325e-06 -3011.8217 0 1342642 -3011.8217 -3011.8217 -1.4571939e-06 -2.247622e-06 -1.0257076e-06 -1.0982521e-06 -3011.8217 0 Loop time of 2.74174 on 1 procs for 794 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 = -3011.8201512 -3011.82169311 -3011.82169311 Force two-norm initial, final = 2.7384 2.69984e-09 Force max component initial, final = 2.61636 2.14086e-09 Final line search alpha, max atom move = 1 2.14086e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1208 | 2.1208 | 2.1208 | 0.0 | 77.35 Neigh | 0.2493 | 0.2493 | 0.2493 | 0.0 | 9.09 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 3.76 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.03 Other | | 0.2674 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342642 -3012.1854 -3012.1854 -1992.7924 824.75033 -158.76289 -6644.3647 -3012.1854 0 1342700 -3012.1941 -3012.1941 -68.611281 -34.885208 40.827579 -211.77621 -3012.1941 0 1342800 -3012.1945 -3012.1945 38.281301 39.399317 28.620391 46.824195 -3012.1945 0 1342900 -3012.1945 -3012.1945 -0.72184098 -3.4447509 -1.4821893 2.7614172 -3012.1945 0 1343000 -3012.1945 -3012.1945 -0.9465365 -0.44141827 -4.5811252 2.182934 -3012.1945 0 1343100 -3012.1945 -3012.1945 0.22617316 -0.42273144 0.22778561 0.87346532 -3012.1945 0 1343200 -3012.1945 -3012.1945 -0.22798466 -1.3388379 -0.34967055 1.0045545 -3012.1945 0 1343300 -3012.1945 -3012.1945 0.015943053 0.012660472 0.021361603 0.013807085 -3012.1945 0 1343400 -3012.1945 -3012.1945 -0.00017473051 0.00026826011 -0.00067088436 -0.00012156729 -3012.1945 0 1343494 -3012.1945 -3012.1945 -1.395143e-08 3.3774253e-09 1.0291205e-08 -5.5522921e-08 -3012.1945 0 Loop time of 2.41196 on 1 procs for 852 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 = -3012.18536396 -3012.19451652 -3012.19451652 Force two-norm initial, final = 6.62562 1.68848e-10 Force max component initial, final = 6.3288 5.28861e-11 Final line search alpha, max atom move = 1 5.28861e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8939 | 1.8939 | 1.8939 | 0.0 | 78.52 Neigh | 0.24559 | 0.24559 | 0.24559 | 0.0 | 10.18 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 4.22 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.04 Other | | 0.1696 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 154 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343494 -3012.7685 -3012.7685 -3303.3032 984.80366 -384.52123 -10510.192 -3012.7685 0 1343500 -3012.7841 -3012.7841 -1757.208 -1257.9429 -3297.8444 -715.83663 -3012.7841 0 1343600 -3012.7915 -3012.7915 -17.273678 231.54649 -206.66699 -76.700527 -3012.7915 0 1343700 -3012.7918 -3012.7918 36.767616 24.253595 16.34288 69.706374 -3012.7918 0 1343800 -3012.7918 -3012.7918 -2.4830997 -3.7130603 -12.505277 8.7690382 -3012.7918 0 1343900 -3012.7918 -3012.7918 1.5538256 0.12679667 2.2524581 2.282222 -3012.7918 0 1344000 -3012.7918 -3012.7918 -0.40905685 -0.65150939 0.078062983 -0.65372413 -3012.7918 0 1344080 -3012.7918 -3012.7918 -0.16840771 0.30032868 -0.60125696 -0.20429486 -3012.7918 0 Loop time of 1.71841 on 1 procs for 586 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 = -3012.76850433 -3012.79176479 -3012.79176479 Force two-norm initial, final = 10.4509 0.000817881 Force max component initial, final = 10.0099 0.000572536 Final line search alpha, max atom move = 1 0.000572536 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 67.35 Neigh | 0.28983 | 0.28983 | 0.28983 | 0.0 | 16.87 Comm | 0.098165 | 0.098165 | 0.098165 | 0.0 | 5.71 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.04 Other | | 0.1721 | | | 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: 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 = 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 : 1344080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344080 -3013.5758 -3013.5758 -4521.3717 1205.1899 -526.4755 -14242.83 -3013.5758 0 1344100 -3013.6127 -3013.6127 136.08705 1535.101 -1079.5482 -47.291686 -3013.6127 0 1344200 -3013.6191 -3013.6191 -2.3945149 160.44155 -223.18114 55.556045 -3013.6191 0 1344300 -3013.6194 -3013.6194 0.40203736 0.097424436 4.3789068 -3.2702192 -3013.6194 0 1344400 -3013.6194 -3013.6194 -10.725255 -28.507232 2.0139095 -5.682442 -3013.6194 0 1344500 -3013.6194 -3013.6194 -1.6751932 -3.2883074 -0.26485904 -1.4724131 -3013.6194 0 1344600 -3013.6194 -3013.6194 0.018124651 -0.13474464 -0.094416752 0.28353535 -3013.6194 0 1344700 -3013.6194 -3013.6194 -0.0037036406 -0.0098398974 0.0024683263 -0.0037393507 -3013.6194 0 1344800 -3013.6194 -3013.6194 0.00067574035 0.0086845136 -0.0098188075 0.003161515 -3013.6194 0 1344900 -3013.6194 -3013.6194 3.4834598e-06 2.5354764e-06 5.9734514e-07 7.3175579e-06 -3013.6194 0 1344964 -3013.6194 -3013.6194 -3.944883e-07 -2.4433243e-07 -6.8048752e-07 -2.5864494e-07 -3013.6194 0 Loop time of 2.43627 on 1 procs for 884 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 = -3013.57577144 -3013.61939402 -3013.61939402 Force two-norm initial, final = 14.1545 7.61378e-10 Force max component initial, final = 13.5622 6.47819e-10 Final line search alpha, max atom move = 1 6.47819e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7103 | 1.7103 | 1.7103 | 0.0 | 70.20 Neigh | 0.34296 | 0.34296 | 0.34296 | 0.0 | 14.08 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 4.75 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.04 Other | | 0.2659 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1344964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344964 -3014.6146 -3014.6146 -5696.8359 1466.7119 -702.61447 -17854.605 -3014.6146 0 1345000 -3014.679 -3014.679 1744.7083 2183.0306 1774.9385 1276.1557 -3014.679 0 1345100 -3014.6845 -3014.6845 -40.869969 -74.885314 -111.4115 63.686903 -3014.6845 0 1345200 -3014.6847 -3014.6847 7.6418532 -52.810045 32.226654 43.508951 -3014.6847 0 1345300 -3014.6847 -3014.6847 -18.33878 -29.688345 -2.8171808 -22.510812 -3014.6847 0 1345400 -3014.6847 -3014.6847 -3.3139245 -8.1917594 -0.78553842 -0.96447583 -3014.6847 0 1345500 -3014.6847 -3014.6847 9.8815 14.625064 1.5656655 13.45377 -3014.6847 0 1345600 -3014.6847 -3014.6847 -0.0076024686 -0.004130699 -0.010103188 -0.008573519 -3014.6847 0 1345700 -3014.6847 -3014.6847 9.9742451e-06 8.2258433e-06 1.2949245e-05 8.7476466e-06 -3014.6847 0 1345788 -3014.6847 -3014.6847 4.429657e-07 2.19554e-07 2.6736838e-07 8.4197473e-07 -3014.6847 0 Loop time of 2.50676 on 1 procs for 824 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 = -3014.61463267 -3014.68467731 -3014.68467731 Force two-norm initial, final = 17.746 8.7406e-10 Force max component initial, final = 16.997 8.01534e-10 Final line search alpha, max atom move = 1 8.01534e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7154 | 1.7154 | 1.7154 | 0.0 | 68.43 Neigh | 0.50202 | 0.50202 | 0.50202 | 0.0 | 20.03 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 5.10 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.04 Other | | 0.1605 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1345788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345788 -3015.8905 -3015.8905 -6814.7772 1596.241 -754.89959 -21285.673 -3015.8905 0 1345800 -3015.9717 -3015.9717 1161.2662 135.42181 1271.5853 2076.7916 -3015.9717 0 1345900 -3015.9913 -3015.9913 654.50825 391.28579 758.9618 813.27716 -3015.9913 0 1346000 -3015.9924 -3015.9924 -211.40684 -338.65969 -199.96585 -95.59497 -3015.9924 0 1346100 -3015.9924 -3015.9924 -2.760577 -1.9323067 -3.8064458 -2.5429784 -3015.9924 0 1346200 -3015.9924 -3015.9924 -6.9745649 -8.9191636 -13.752531 1.7479996 -3015.9924 0 1346300 -3015.9924 -3015.9924 -1.0802942 -1.8542642 -0.80301573 -0.58360256 -3015.9924 0 1346347 -3015.9924 -3015.9924 0.40905318 0.19828512 0.74067102 0.28820339 -3015.9924 0 Loop time of 1.39364 on 1 procs for 559 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 = -3015.8904755 -3015.9923919 -3015.9923919 Force two-norm initial, final = 21.1488 0.000784849 Force max component initial, final = 20.2567 0.00070462 Final line search alpha, max atom move = 1 0.00070462 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9573 | 0.9573 | 0.9573 | 0.0 | 68.69 Neigh | 0.2493 | 0.2493 | 0.2493 | 0.0 | 17.89 Comm | 0.054603 | 0.054603 | 0.054603 | 0.0 | 3.92 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.04 Other | | 0.1316 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1346347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346347 -3017.4054 -3017.4054 -7949.2357 1565.6908 -944.39127 -24469.007 -3017.4054 0 1346400 -3017.5385 -3017.5385 130.34626 301.88302 252.41929 -163.26354 -3017.5385 0 1346500 -3017.543 -3017.543 43.007591 173.03683 -104.80633 60.792272 -3017.543 0 1346600 -3017.543 -3017.543 -10.129003 -16.78482 -15.441581 1.8393935 -3017.543 0 1346700 -3017.543 -3017.543 14.674689 40.90749 -13.529953 16.64653 -3017.543 0 1346800 -3017.543 -3017.543 0.37118089 0.715292 -0.28161276 0.67986345 -3017.543 0 1346900 -3017.543 -3017.543 -7.0404634 -10.952864 1.8111938 -11.97972 -3017.543 0 1347000 -3017.543 -3017.543 0.0004567515 0.0042956165 -0.0022115962 -0.00071376577 -3017.543 0 1347100 -3017.543 -3017.543 2.4493628e-05 3.4529429e-05 2.1660024e-05 1.7291431e-05 -3017.543 0 1347200 -3017.543 -3017.543 -1.3259764e-06 -1.3249409e-06 -1.462339e-06 -1.1906491e-06 -3017.543 0 1347222 -3017.543 -3017.543 4.6165799e-07 4.6106004e-07 4.5077409e-07 4.7313983e-07 -3017.543 0 Loop time of 2.05397 on 1 procs for 875 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 = -3017.40542017 -3017.54304782 -3017.54304782 Force two-norm initial, final = 24.3039 9.62416e-10 Force max component initial, final = 23.277 4.50097e-10 Final line search alpha, max atom move = 1 4.50097e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 70.65 Neigh | 0.35739 | 0.35739 | 0.35739 | 0.0 | 17.40 Comm | 0.071874 | 0.071874 | 0.071874 | 0.0 | 3.50 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.05 Other | | 0.1724 | | | 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: 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 = 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 : 1347222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347222 -3019.1457 -3019.1457 -8953.5722 1417.0614 -908.61228 -27369.166 -3019.1457 0 1347300 -3019.3147 -3019.3147 -148.92991 -106.50579 192.51098 -532.79494 -3019.3147 0 1347400 -3019.3188 -3019.3188 -11.139138 -8.3367037 2.5895799 -27.670289 -3019.3188 0 1347500 -3019.3189 -3019.3189 -18.46902 69.626842 -102.16346 -22.870442 -3019.3189 0 1347600 -3019.3189 -3019.3189 -4.7723092 -6.5469252 -8.629965 0.8599625 -3019.3189 0 1347700 -3019.3189 -3019.3189 12.498752 21.434986 7.9808427 8.0804275 -3019.3189 0 1347800 -3019.3189 -3019.3189 3.912068 7.4616392 0.89037515 3.3841897 -3019.3189 0 1347900 -3019.3189 -3019.3189 -0.58656605 -0.29749632 -1.0287419 -0.4334599 -3019.3189 0 1348000 -3019.3189 -3019.3189 0.099097386 0.11260967 0.069194046 0.11548844 -3019.3189 0 1348100 -3019.3189 -3019.3189 0.040109382 0.030291265 0.020774131 0.069262749 -3019.3189 0 1348200 -3019.3189 -3019.3189 0.039036606 0.028711158 0.045026661 0.043372 -3019.3189 0 1348300 -3019.3189 -3019.3189 -0.008414225 -0.0051215236 -0.010757071 -0.00936408 -3019.3189 0 1348400 -3019.3189 -3019.3189 1.5489873e-05 1.2955295e-05 1.7497121e-05 1.6017204e-05 -3019.3189 0 1348442 -3019.3189 -3019.3189 4.7809087e-07 3.9146496e-07 1.0223509e-06 2.0456695e-08 -3019.3189 0 Loop time of 2.96228 on 1 procs for 1220 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 = -3019.14569223 -3019.31891659 -3019.31891659 Force two-norm initial, final = 27.1547 1.0455e-09 Force max component initial, final = 26.0241 9.71683e-10 Final line search alpha, max atom move = 1 9.71683e-10 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0788 | 2.0788 | 2.0788 | 0.0 | 70.18 Neigh | 0.49142 | 0.49142 | 0.49142 | 0.0 | 16.59 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 4.02 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.05 Other | | 0.2712 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1348442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348442 -3021.0684 -3021.0684 -9542.3579 1038.3583 -814.51548 -28850.916 -3021.0684 0 1348500 -3021.2575 -3021.2575 -1043.6678 -1423.6447 -643.58609 -1063.7726 -3021.2575 0 1348600 -3021.2679 -3021.2679 -49.399826 192.06042 -220.74896 -119.51094 -3021.2679 0 1348700 -3021.268 -3021.268 38.166871 -2.7768143 34.454236 82.823192 -3021.268 0 1348800 -3021.268 -3021.268 -19.686522 -17.619666 -13.51645 -27.92345 -3021.268 0 1348900 -3021.268 -3021.268 5.3946191 -7.2352372 16.531229 6.8878656 -3021.268 0 1349000 -3021.268 -3021.268 0.17509501 -2.3455908 -0.42534536 3.2962212 -3021.268 0 1349100 -3021.268 -3021.268 0.053045265 0.066991527 -0.098801603 0.19094587 -3021.268 0 1349200 -3021.268 -3021.268 6.4075175e-06 -8.9801335e-05 0.00010494493 4.0789607e-06 -3021.268 0 1349300 -3021.268 -3021.268 2.7051681e-08 -1.0306467e-07 2.7407016e-07 -8.9850453e-08 -3021.268 0 1349399 -3021.268 -3021.268 1.3041757e-07 1.760194e-07 1.7497584e-07 4.025748e-08 -3021.268 0 Loop time of 2.51822 on 1 procs for 957 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 = -3021.06835538 -3021.26804797 -3021.26804797 Force two-norm initial, final = 28.6411 2.49464e-10 Force max component initial, final = 27.4195 1.67182e-10 Final line search alpha, max atom move = 1 1.67182e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7283 | 1.7283 | 1.7283 | 0.0 | 68.63 Neigh | 0.4625 | 0.4625 | 0.4625 | 0.0 | 18.37 Comm | 0.087458 | 0.087458 | 0.087458 | 0.0 | 3.47 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.05 Other | | 0.2386 | | | 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: 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 = 314 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 : 1349399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349399 -3023.0802 -3023.0802 -9767.7841 428.59334 -596.70048 -29135.245 -3023.0802 0 1349400 -3023.0891 -3023.0891 4657.8677 6878.2717 6321.6091 773.7224 -3023.0891 0 1349500 -3023.2854 -3023.2854 -507.81321 -893.53994 -342.3035 -287.59621 -3023.2854 0 1349600 -3023.2878 -3023.2878 -96.007264 -79.500758 -73.80422 -134.71681 -3023.2878 0 1349700 -3023.2878 -3023.2878 -9.1356498 -13.984622 -7.5292561 -5.8930708 -3023.2878 0 1349800 -3023.2878 -3023.2878 0.73150311 0.34419182 1.4190469 0.43127057 -3023.2878 0 1349900 -3023.2878 -3023.2878 0.32755054 1.3322422 2.0633583 -2.4129489 -3023.2878 0 1350000 -3023.2878 -3023.2878 -0.094930519 0.46684005 -0.70763816 -0.043993442 -3023.2878 0 1350100 -3023.2878 -3023.2878 -0.14986973 -0.040759433 -0.46569123 0.056841483 -3023.2878 0 1350200 -3023.2878 -3023.2878 0.018949596 0.034866129 0.00055411224 0.021428545 -3023.2878 0 1350300 -3023.2878 -3023.2878 2.665174e-05 -3.0204812e-05 2.6991856e-05 8.3168176e-05 -3023.2878 0 1350400 -3023.2878 -3023.2878 -2.1502681e-06 -2.897605e-06 -1.0640405e-05 7.0872062e-06 -3023.2878 0 1350500 -3023.2878 -3023.2878 2.6874724e-06 1.0457252e-06 3.385928e-06 3.6307642e-06 -3023.2878 0 1350573 -3023.2878 -3023.2878 -1.3841445e-07 -1.4207114e-07 -1.9877188e-07 -7.4400328e-08 -3023.2878 0 Loop time of 2.66958 on 1 procs for 1174 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 = -3023.08023346 -3023.28784615 -3023.28784615 Force two-norm initial, final = 28.9235 2.60988e-10 Force max component initial, final = 27.6755 1.88727e-10 Final line search alpha, max atom move = 1 1.88727e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.942 | 1.942 | 1.942 | 0.0 | 72.74 Neigh | 0.35189 | 0.35189 | 0.35189 | 0.0 | 13.18 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 3.80 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.05 Other | | 0.2728 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 244 Dangerous builds = 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 : 1350573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350573 -3025.0228 -3025.0228 -9194.6776 -343.27678 -105.96428 -27134.792 -3025.0228 0 1350600 -3025.1885 -3025.1885 -3302.3671 -2352.2507 -6059.2434 -1495.607 -3025.1885 0 1350700 -3025.2046 -3025.2046 -28.602381 -113.91117 64.335217 -36.231192 -3025.2046 0 1350800 -3025.2048 -3025.2048 6.0820249 -17.864403 54.761385 -18.650906 -3025.2048 0 1350900 -3025.2049 -3025.2049 6.6555193 -7.0668857 22.134437 4.8990063 -3025.2049 0 1351000 -3025.2049 -3025.2049 -0.8424884 -1.8598439 -1.2047817 0.53716041 -3025.2049 0 1351100 -3025.2049 -3025.2049 -0.032082134 -0.33494766 -0.10491071 0.34361197 -3025.2049 0 1351200 -3025.2049 -3025.2049 -0.017874742 -0.025037399 -0.033100936 0.004514108 -3025.2049 0 1351249 -3025.2049 -3025.2049 -0.0085798911 0.0038122867 -0.0081488325 -0.021403127 -3025.2049 0 Loop time of 1.51306 on 1 procs for 676 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 = -3025.02276338 -3025.20486761 -3025.20486761 Force two-norm initial, final = 26.9538 2.27196e-05 Force max component initial, final = 25.7621 2.03221e-05 Final line search alpha, max atom move = 1 2.03221e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 68.03 Neigh | 0.30869 | 0.30869 | 0.30869 | 0.0 | 20.40 Comm | 0.05751 | 0.05751 | 0.05751 | 0.0 | 3.80 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.1166 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1351249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351249 -3026.651 -3026.651 -7614.0009 -1463.6454 709.25759 -22087.615 -3026.651 0 1351300 -3026.7662 -3026.7662 -638.41161 -353.60568 -551.32448 -1010.3047 -3026.7662 0 1351400 -3026.7709 -3026.7709 21.307027 -1.5654608 102.45022 -36.963679 -3026.7709 0 1351500 -3026.771 -3026.771 -23.976903 -72.345977 59.694197 -59.278928 -3026.771 0 1351600 -3026.771 -3026.771 0.0094779603 -0.87281262 -0.81930914 1.7205556 -3026.771 0 1351700 -3026.771 -3026.771 4.231005 -0.41787222 8.10576 5.0051273 -3026.771 0 1351800 -3026.771 -3026.771 -0.46322497 -0.020785671 0.47580077 -1.84469 -3026.771 0 1351900 -3026.771 -3026.771 0.0039729253 -0.018943893 0.12325247 -0.092389798 -3026.771 0 1352000 -3026.771 -3026.771 0.0028682568 0.0040178281 0.0021370913 0.0024498509 -3026.771 0 1352100 -3026.771 -3026.771 4.7314305e-05 0.00017879909 -0.00012094445 8.4088278e-05 -3026.771 0 1352200 -3026.771 -3026.771 -3.9342127e-07 -4.7152519e-07 -4.3764388e-07 -2.7109476e-07 -3026.771 0 1352215 -3026.771 -3026.771 -2.8333481e-07 -1.7595705e-07 -1.5507329e-07 -5.1897409e-07 -3026.771 0 Loop time of 2.65839 on 1 procs for 966 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 = -3026.65096471 -3026.77101832 -3026.77101832 Force two-norm initial, final = 22.0045 5.76315e-10 Force max component initial, final = 20.9606 4.92532e-10 Final line search alpha, max atom move = 1 4.92532e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.833 | 1.833 | 1.833 | 0.0 | 68.95 Neigh | 0.42013 | 0.42013 | 0.42013 | 0.0 | 15.80 Comm | 0.14289 | 0.14289 | 0.14289 | 0.0 | 5.37 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.04 Other | | 0.2611 | | | 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: 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 = 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 : 1352215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352215 -3027.6738 -3027.6738 -4712.7885 -2570.3712 1793.8832 -13361.878 -3027.6738 0 1352300 -3027.7166 -3027.7166 429.48668 -248.30219 1117.1149 419.64734 -3027.7166 0 1352400 -3027.7172 -3027.7172 33.085992 7.6100624 61.132978 30.514935 -3027.7172 0 1352500 -3027.7172 -3027.7172 12.46776 12.999098 48.016136 -23.611956 -3027.7172 0 1352600 -3027.7172 -3027.7172 -6.9279114 -14.799481 -7.3298416 1.3455882 -3027.7172 0 1352700 -3027.7172 -3027.7172 -0.21959305 -0.2976937 -0.14328214 -0.2178033 -3027.7172 0 1352800 -3027.7172 -3027.7172 -0.10731993 -0.069340828 -0.095882266 -0.15673669 -3027.7172 0 1352900 -3027.7172 -3027.7172 -0.014811982 -0.021599261 -0.013332747 -0.009503937 -3027.7172 0 1353000 -3027.7172 -3027.7172 -2.4000262e-05 -3.7997425e-05 -6.6867788e-06 -2.7316583e-05 -3027.7172 0 1353100 -3027.7172 -3027.7172 1.4912106e-07 -4.8372328e-07 1.3815671e-06 -4.5048069e-07 -3027.7172 0 1353128 -3027.7172 -3027.7172 -1.4277016e-07 -6.8691708e-08 -1.5760597e-07 -2.020128e-07 -3027.7172 0 Loop time of 1.91901 on 1 procs for 913 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 = -3027.67378304 -3027.71717273 -3027.71717273 Force two-norm initial, final = 13.6243 3.42047e-10 Force max component initial, final = 12.6755 1.91645e-10 Final line search alpha, max atom move = 1 1.91645e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 78.50 Neigh | 0.20837 | 0.20837 | 0.20837 | 0.0 | 10.86 Comm | 0.060349 | 0.060349 | 0.060349 | 0.0 | 3.14 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.05 Other | | 0.1425 | | | 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: 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 = 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 : 1353128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353128 -3027.8776 -3027.8776 -992.30008 -3635.6148 2984.7992 -2326.0846 -3027.8776 0 1353200 -3027.8791 -3027.8791 -13.030913 1.506609 15.743878 -56.343225 -3027.8791 0 1353300 -3027.8791 -3027.8791 -4.0484608 12.93196 -22.500778 -2.5765649 -3027.8791 0 1353400 -3027.8791 -3027.8791 -7.0218932 -4.6301094 -18.511742 2.0761716 -3027.8791 0 1353500 -3027.8791 -3027.8791 -0.0044877088 0.052497406 -0.0085274981 -0.057433035 -3027.8791 0 1353600 -3027.8791 -3027.8791 0.39429055 0.22362565 0.33736761 0.62187837 -3027.8791 0 1353692 -3027.8791 -3027.8791 -0.10199812 -0.31494633 -0.092605471 0.10155745 -3027.8791 0 Loop time of 1.23176 on 1 procs for 564 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 = -3027.87764558 -3027.87911347 -3027.87911347 Force two-norm initial, final = 5.02259 0.000332531 Force max component initial, final = 3.44813 0.00029872 Final line search alpha, max atom move = 1 0.00029872 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93363 | 0.93363 | 0.93363 | 0.0 | 75.80 Neigh | 0.12684 | 0.12684 | 0.12684 | 0.0 | 10.30 Comm | 0.046675 | 0.046675 | 0.046675 | 0.0 | 3.79 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.05 Other | | 0.1239 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1353692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353692 -3027.2801 -3027.2801 2962.8035 -4250.961 4085.8054 9053.5661 -3027.2801 0 1353700 -3027.2932 -3027.2932 239.45527 915.37239 -649.59392 452.58735 -3027.2932 0 1353800 -3027.2988 -3027.2988 -13.155116 4.0866947 -11.84853 -31.703512 -3027.2988 0 1353900 -3027.2988 -3027.2988 4.0038261 -7.1250333 8.3124955 10.824016 -3027.2988 0 1354000 -3027.2988 -3027.2988 -2.6295079 2.858621 -12.26055 1.5134051 -3027.2988 0 1354100 -3027.2988 -3027.2988 -2.1634581 -3.9532917 3.3206977 -5.8577803 -3027.2988 0 1354200 -3027.2988 -3027.2988 0.46008847 1.6794516 -0.88698561 0.58779943 -3027.2988 0 1354300 -3027.2988 -3027.2988 1.0149484 0.14618292 1.7433551 1.1553073 -3027.2988 0 1354400 -3027.2988 -3027.2988 -2.0387667 -0.77021771 -2.1241824 -3.2219002 -3027.2988 0 1354468 -3027.2988 -3027.2988 -0.0010376475 0.0011255271 -0.0018043392 -0.0024341305 -3027.2988 0 Loop time of 2.12684 on 1 procs for 776 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 = -3027.28009468 -3027.29879283 -3027.29879283 Force two-norm initial, final = 10.6033 8.83588e-06 Force max component initial, final = 8.58632 2.3084e-06 Final line search alpha, max atom move = 1 2.3084e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 68.89 Neigh | 0.3411 | 0.3411 | 0.3411 | 0.0 | 16.04 Comm | 0.095063 | 0.095063 | 0.095063 | 0.0 | 4.47 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.04 Other | | 0.2245 | | | 10.55 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 142 Dangerous builds = 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 : 1354468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354468 -3026.1214 -3026.1214 5934.1533 -4547.7956 4717.7512 17632.504 -3026.1214 0 1354500 -3026.1835 -3026.1835 -353.87831 -701.7949 -1308.8346 948.99462 -3026.1835 0 1354600 -3026.1881 -3026.1881 31.633531 34.485553 45.878511 14.53653 -3026.1881 0 1354700 -3026.1882 -3026.1882 -36.459732 -36.435779 -9.2679008 -63.675516 -3026.1882 0 1354800 -3026.1882 -3026.1882 0.42062727 2.0296227 -4.9726381 4.2048972 -3026.1882 0 1354900 -3026.1882 -3026.1882 0.21166644 0.31983209 0.12282648 0.19234075 -3026.1882 0 1355000 -3026.1882 -3026.1882 -0.028257788 -0.079350958 -0.019385942 0.013963537 -3026.1882 0 1355100 -3026.1882 -3026.1882 0.0069616113 -0.022456768 0.1144583 -0.071116693 -3026.1882 0 1355200 -3026.1882 -3026.1882 0.013500538 0.013677686 0.011598327 0.0152256 -3026.1882 0 1355300 -3026.1882 -3026.1882 -0.00019686294 -0.00032651742 -8.5845532e-05 -0.00017822585 -3026.1882 0 1355400 -3026.1882 -3026.1882 -1.4949777e-05 2.262468e-05 -6.292798e-05 -4.5460323e-06 -3026.1882 0 1355484 -3026.1882 -3026.1882 1.1915495e-05 2.0737692e-05 1.0091496e-05 4.9172964e-06 -3026.1882 0 Loop time of 2.73766 on 1 procs for 1016 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 = -3026.12141173 -3026.1881953 -3026.1881953 Force two-norm initial, final = 18.6166 2.2464e-08 Force max component initial, final = 16.7246 1.96784e-08 Final line search alpha, max atom move = 1 1.96784e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0594 | 2.0594 | 2.0594 | 0.0 | 75.23 Neigh | 0.32672 | 0.32672 | 0.32672 | 0.0 | 11.93 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 4.40 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.04 Other | | 0.2298 | | | 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: 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 = 207 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355484 -3024.7098 -3024.7098 7756.6763 -4178.7158 4805.9016 22642.843 -3024.7098 0 1355500 -3024.796 -3024.796 -1419.3244 1588.9752 -4822.0725 -1024.8759 -3024.796 0 1355600 -3024.8135 -3024.8135 -200.07174 70.488789 -449.63239 -221.07161 -3024.8135 0 1355700 -3024.8139 -3024.8139 9.3262791 25.52673 -3.3191278 5.771235 -3024.8139 0 1355800 -3024.8139 -3024.8139 -10.181716 -8.4595888 -9.2130189 -12.87254 -3024.8139 0 1355900 -3024.8139 -3024.8139 -0.47136884 -0.39094529 -0.72641171 -0.29674951 -3024.8139 0 1356000 -3024.8139 -3024.8139 0.60136583 0.54332176 0.37619341 0.88458231 -3024.8139 0 1356100 -3024.8139 -3024.8139 0.34478216 0.2422428 0.43176542 0.36033827 -3024.8139 0 1356200 -3024.8139 -3024.8139 -0.12255486 -0.10595921 -0.099745046 -0.16196034 -3024.8139 0 1356300 -3024.8139 -3024.8139 -0.0033049707 -0.013689501 -0.0018317382 0.0056063271 -3024.8139 0 1356400 -3024.8139 -3024.8139 -0.00010854736 -0.00011068091 -4.5539226e-05 -0.00016942194 -3024.8139 0 1356500 -3024.8139 -3024.8139 -2.8769554e-06 -2.5597112e-06 -4.3710662e-06 -1.7000888e-06 -3024.8139 0 1356581 -3024.8139 -3024.8139 3.07115e-07 5.2934933e-07 1.4663291e-07 2.4536277e-07 -3024.8139 0 Loop time of 2.62755 on 1 procs for 1097 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 = -3024.70980576 -3024.81387284 -3024.81387284 Force two-norm initial, final = 23.3007 6.42314e-10 Force max component initial, final = 21.4822 5.0246e-10 Final line search alpha, max atom move = 1 5.0246e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9992 | 1.9992 | 1.9992 | 0.0 | 76.09 Neigh | 0.3084 | 0.3084 | 0.3084 | 0.0 | 11.74 Comm | 0.08753 | 0.08753 | 0.08753 | 0.0 | 3.33 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.04 Other | | 0.2311 | | | 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: 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 = 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 : 1356581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356581 -3023.2756 -3023.2756 8131.2135 -3910.926 4440.6225 23863.944 -3023.2756 0 1356600 -3023.373 -3023.373 2374.763 6031.3714 -1882.1969 2975.1147 -3023.373 0 1356700 -3023.3869 -3023.3869 -274.2113 -359.85654 -156.64207 -306.1353 -3023.3869 0 1356800 -3023.3886 -3023.3886 39.16952 -5.6650558 -12.890384 136.064 -3023.3886 0 1356900 -3023.3886 -3023.3886 -1.8708718 -1.0614555 14.559681 -19.110841 -3023.3886 0 1357000 -3023.3886 -3023.3886 4.6219362 4.1842724 4.2083313 5.4732048 -3023.3886 0 1357100 -3023.3886 -3023.3886 0.79426728 2.3991583 -2.012018 1.9956616 -3023.3886 0 1357200 -3023.3886 -3023.3886 -0.3423849 -0.7860688 0.050386832 -0.29147272 -3023.3886 0 1357300 -3023.3886 -3023.3886 -0.80275086 -0.73132849 -0.74964142 -0.92728269 -3023.3886 0 1357400 -3023.3886 -3023.3886 -0.014207207 -0.10560133 -0.031500963 0.094480674 -3023.3886 0 1357500 -3023.3886 -3023.3886 -0.0064943593 -0.0041213309 -0.00039792252 -0.014963824 -3023.3886 0 1357556 -3023.3886 -3023.3886 -0.002512388 0.0019735565 -0.0037699418 -0.0057407787 -3023.3886 0 Loop time of 1.99919 on 1 procs for 975 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 = -3023.27563993 -3023.38864055 -3023.38864055 Force two-norm initial, final = 24.3609 7.46353e-06 Force max component initial, final = 22.6481 5.44799e-06 Final line search alpha, max atom move = 1 5.44799e-06 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4044 | 1.4044 | 1.4044 | 0.0 | 70.25 Neigh | 0.32336 | 0.32336 | 0.32336 | 0.0 | 16.17 Comm | 0.0853 | 0.0853 | 0.0853 | 0.0 | 4.27 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.05 Other | | 0.1848 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 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 : 1357556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357556 -3021.9591 -3021.9591 7678.3448 -3523.314 3866.3556 22691.993 -3021.9591 0 1357600 -3022.0555 -3022.0555 -794.11287 -706.20469 -1331.9661 -344.16779 -3022.0555 0 1357700 -3022.0592 -3022.0592 10.928037 1.7181503 3.4063448 27.659616 -3022.0592 0 1357800 -3022.0592 -3022.0592 8.8172683 1.4694183 9.2604751 15.721912 -3022.0592 0 1357900 -3022.0592 -3022.0592 13.544751 23.861048 2.9738865 13.799317 -3022.0592 0 1358000 -3022.0592 -3022.0592 -1.7854242 0.15458609 -1.1938345 -4.3170243 -3022.0592 0 1358100 -3022.0592 -3022.0592 0.61455571 0.56699952 1.0382374 0.23843019 -3022.0592 0 1358200 -3022.0592 -3022.0592 -0.0014181846 -0.087796215 -0.0068764779 0.090418139 -3022.0592 0 1358300 -3022.0592 -3022.0592 -0.0019137375 0.00017925302 0.0018574734 -0.007777939 -3022.0592 0 1358386 -3022.0592 -3022.0592 0.00010554898 7.7685961e-05 9.8185028e-05 0.00014077595 -3022.0592 0 Loop time of 1.76129 on 1 procs for 830 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 = -3021.95914611 -3022.05923744 -3022.05923744 Force two-norm initial, final = 23.0581 1.83142e-07 Force max component initial, final = 21.5433 1.33644e-07 Final line search alpha, max atom move = 1 1.33644e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 72.55 Neigh | 0.26936 | 0.26936 | 0.26936 | 0.0 | 15.29 Comm | 0.058173 | 0.058173 | 0.058173 | 0.0 | 3.30 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.05 Other | | 0.1548 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 217 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358386 -3020.8295 -3020.8295 6634.0165 -2912.1503 3220.6916 19593.508 -3020.8295 0 1358400 -3020.8911 -3020.8911 -556.90936 2530.3445 -2523.8577 -1677.2149 -3020.8911 0 1358500 -3020.9046 -3020.9046 -259.937 -417.65519 -170.91261 -191.24321 -3020.9046 0 1358600 -3020.9052 -3020.9052 -11.446462 -23.295681 -5.8310978 -5.2126061 -3020.9052 0 1358700 -3020.9053 -3020.9053 -45.086666 -65.24745 3.3290385 -73.341588 -3020.9053 0 1358800 -3020.9053 -3020.9053 2.2412459 0.9101003 7.528209 -1.7145716 -3020.9053 0 1358900 -3020.9053 -3020.9053 -1.1307796 -0.96479892 -0.47283183 -1.9547081 -3020.9053 0 1358954 -3020.9053 -3020.9053 0.40404372 0.38322453 0.35605191 0.47285472 -3020.9053 0 Loop time of 1.98368 on 1 procs for 568 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 = -3020.82951582 -3020.90525253 -3020.90525253 Force two-norm initial, final = 19.8829 0.000834473 Force max component initial, final = 18.6079 0.000449057 Final line search alpha, max atom move = 1 0.000449057 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3786 | 1.3786 | 1.3786 | 0.0 | 69.49 Neigh | 0.43563 | 0.43563 | 0.43563 | 0.0 | 21.96 Comm | 0.057733 | 0.057733 | 0.057733 | 0.0 | 2.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Other | | 0.111 | | | 5.59 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 220 Dangerous builds = 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 : 1358954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358954 -3019.9207 -3019.9207 5396.5405 -2268.27 2519.5473 15938.344 -3019.9207 0 1359000 -3019.9687 -3019.9687 -91.391589 36.092949 581.79571 -892.06343 -3019.9687 0 1359100 -3019.9709 -3019.9709 3.4630631 -1.8546794 3.3882192 8.8556495 -3019.9709 0 1359200 -3019.9709 -3019.9709 1.3542831 11.431064 2.8823464 -10.250562 -3019.9709 0 1359300 -3019.9709 -3019.9709 -2.1866373 -1.3801557 -2.8669938 -2.3127625 -3019.9709 0 1359400 -3019.9709 -3019.9709 0.78665738 0.47131267 0.82596147 1.062698 -3019.9709 0 1359500 -3019.9709 -3019.9709 0.23540336 0.16094303 0.45087269 0.094394375 -3019.9709 0 1359564 -3019.9709 -3019.9709 0.37042662 0.43118813 0.75073992 -0.070648189 -3019.9709 0 Loop time of 1.79884 on 1 procs for 610 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 = -3019.92067115 -3019.97091697 -3019.97091697 Force two-norm initial, final = 16.1384 0.00120966 Force max component initial, final = 15.1411 0.000713348 Final line search alpha, max atom move = 1 0.000713348 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2464 | 1.2464 | 1.2464 | 0.0 | 69.29 Neigh | 0.28929 | 0.28929 | 0.28929 | 0.0 | 16.08 Comm | 0.078632 | 0.078632 | 0.078632 | 0.0 | 4.37 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.04 Other | | 0.1836 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 182 Dangerous builds = 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 : 1359564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359564 -3019.2468 -3019.2468 4039.3802 -1678.668 1866.8273 11929.981 -3019.2468 0 1359600 -3019.2726 -3019.2726 -631.33524 -993.07365 -2069.2544 1168.3224 -3019.2726 0 1359700 -3019.2749 -3019.2749 13.739947 149.80897 -174.95131 66.362174 -3019.2749 0 1359800 -3019.2749 -3019.2749 2.031384 25.434138 -64.537521 45.197535 -3019.2749 0 1359900 -3019.2749 -3019.2749 -0.36966674 -3.2856225 0.86266883 1.3139535 -3019.2749 0 1359995 -3019.2749 -3019.2749 -0.60602714 0.20009554 -0.94798702 -1.0701899 -3019.2749 0 Loop time of 0.924152 on 1 procs for 431 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 = -3019.24679561 -3019.27493597 -3019.27493597 Force two-norm initial, final = 12.0651 0.00190779 Force max component initial, final = 11.3361 0.00101691 Final line search alpha, max atom move = 1 0.00101691 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57954 | 0.57954 | 0.57954 | 0.0 | 62.71 Neigh | 0.22898 | 0.22898 | 0.22898 | 0.0 | 24.78 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 4.03 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.05 Other | | 0.07787 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 216 Dangerous builds = 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 : 1359995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359995 -3018.8155 -3018.8155 2379.7887 -1275.6589 1079.0923 7335.9328 -3018.8155 0 1360000 -3018.8226 -3018.8226 -5150.4696 -5655.5137 -3252.3916 -6543.5037 -3018.8226 0 1360100 -3018.8269 -3018.8269 135.84398 -335.0848 725.88656 16.730196 -3018.8269 0 1360200 -3018.827 -3018.827 -2.562297 -0.49581532 -8.6669872 1.4759114 -3018.827 0 1360300 -3018.827 -3018.827 -2.7663494 -4.7994473 1.7518767 -5.2514776 -3018.827 0 1360400 -3018.827 -3018.827 -0.39148977 -0.45945772 -0.33141901 -0.38359258 -3018.827 0 1360500 -3018.827 -3018.827 0.057421086 1.4923988 -2.5699917 1.2498562 -3018.827 0 1360600 -3018.827 -3018.827 -0.24106524 -0.28440886 -0.19461476 -0.24417211 -3018.827 0 1360700 -3018.827 -3018.827 -0.01903524 0.00070895698 -0.026008095 -0.031806583 -3018.827 0 1360800 -3018.827 -3018.827 -0.0006806185 0.0077386902 0.0056615278 -0.015442073 -3018.827 0 1360817 -3018.827 -3018.827 0.0017778776 -0.0042607041 -0.0036869535 0.01328129 -3018.827 0 Loop time of 2.55154 on 1 procs for 822 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 = -3018.81551407 -3018.82699447 -3018.82699447 Force two-norm initial, final = 7.46442 1.39491e-05 Force max component initial, final = 6.97208 1.26224e-05 Final line search alpha, max atom move = 1 1.26224e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8603 | 1.8603 | 1.8603 | 0.0 | 72.91 Neigh | 0.3734 | 0.3734 | 0.3734 | 0.0 | 14.63 Comm | 0.088184 | 0.088184 | 0.088184 | 0.0 | 3.46 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.04 Other | | 0.2285 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 203 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360817 -3018.6278 -3018.6278 1036.2446 -467.20338 466.99234 3108.9448 -3018.6278 0 1360900 -3018.63 -3018.63 -108.74134 -255.72414 83.008954 -153.50882 -3018.63 0 1361000 -3018.63 -3018.63 -0.54970924 1.6429077 -5.8050065 2.5129711 -3018.63 0 1361100 -3018.63 -3018.63 -4.1915108 3.0203667 -7.3375223 -8.2573769 -3018.63 0 1361200 -3018.63 -3018.63 0.052350253 0.052093054 0.25103772 -0.14608002 -3018.63 0 1361300 -3018.63 -3018.63 0.010250951 0.043149817 0.030469745 -0.042866707 -3018.63 0 1361400 -3018.63 -3018.63 0.00082657976 0.041637751 -0.017506184 -0.021651828 -3018.63 0 1361500 -3018.63 -3018.63 -2.2154116e-05 0.00054949468 -0.0006128364 -3.1206273e-06 -3018.63 0 1361600 -3018.63 -3018.63 -7.284166e-07 -1.1684094e-06 1.0433775e-07 -1.1211781e-06 -3018.63 0 1361700 -3018.63 -3018.63 7.318759e-08 -1.3017241e-07 3.3538217e-07 1.4353008e-08 -3018.63 0 1361754 -3018.63 -3018.63 -1.1736111e-09 -4.1050925e-07 1.38964e-07 2.6802442e-07 -3018.63 0 Loop time of 2.80075 on 1 procs for 937 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 = -3018.62780624 -3018.6300301 -3018.6300301 Force two-norm initial, final = 3.16495 4.9282e-10 Force max component initial, final = 2.9551 3.90217e-10 Final line search alpha, max atom move = 1 3.90217e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2275 | 2.2275 | 2.2275 | 0.0 | 79.53 Neigh | 0.20538 | 0.20538 | 0.20538 | 0.0 | 7.33 Comm | 0.063002 | 0.063002 | 0.063002 | 0.0 | 2.25 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.04 Other | | 0.3036 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361754 -3018.682 -3018.682 -355.43265 30.407952 -152.28107 -944.42483 -3018.682 0 1361800 -3018.6822 -3018.6822 5.5439781 42.217219 -25.851736 0.26645168 -3018.6822 0 1361900 -3018.6822 -3018.6822 -9.0666963 0.43890698 -22.933139 -4.7058566 -3018.6822 0 1362000 -3018.6822 -3018.6822 0.66219378 0.45959918 0.21341177 1.3135704 -3018.6822 0 1362100 -3018.6822 -3018.6822 -2.1508548 -2.8016694 -1.6078449 -2.0430501 -3018.6822 0 1362200 -3018.6822 -3018.6822 -0.10637283 -0.072672196 -0.015589743 -0.23085654 -3018.6822 0 1362300 -3018.6822 -3018.6822 -0.011239611 -0.025254807 -0.010713299 0.002249275 -3018.6822 0 1362400 -3018.6822 -3018.6822 0.023324503 0.011682788 0.021952501 0.03633822 -3018.6822 0 1362500 -3018.6822 -3018.6822 -0.00068088713 -0.00063030201 -0.00063955676 -0.00077280263 -3018.6822 0 1362600 -3018.6822 -3018.6822 -7.66897e-07 -8.7001398e-07 -6.2796914e-07 -8.0270788e-07 -3018.6822 0 1362647 -3018.6822 -3018.6822 3.9692588e-08 2.8776607e-08 5.9000411e-08 3.1300748e-08 -3018.6822 0 Loop time of 1.62162 on 1 procs for 893 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 = -3018.68203073 -3018.68218753 -3018.68218753 Force two-norm initial, final = 0.939732 8.48152e-11 Force max component initial, final = 0.897735 5.60827e-11 Final line search alpha, max atom move = 1 5.60827e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2526 | 1.2526 | 1.2526 | 0.0 | 77.24 Neigh | 0.15123 | 0.15123 | 0.15123 | 0.0 | 9.33 Comm | 0.055429 | 0.055429 | 0.055429 | 0.0 | 3.42 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1612 | | | 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: 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 = 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 : 1362647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362647 -3018.98 -3018.98 -1455.7 920.24421 -687.38619 -4599.9581 -3018.98 0 1362700 -3018.9847 -3018.9847 -31.983813 -23.644159 15.745577 -88.052856 -3018.9847 0 1362800 -3018.9848 -3018.9848 -68.115575 -78.908953 -112.00977 -13.427999 -3018.9848 0 1362900 -3018.9848 -3018.9848 3.555586 3.5351825 7.1653284 -0.03375303 -3018.9848 0 1363000 -3018.9848 -3018.9848 7.4325644 13.31531 11.726564 -2.7441813 -3018.9848 0 1363100 -3018.9848 -3018.9848 0.061390287 0.13039972 -0.0158055 0.06957664 -3018.9848 0 1363200 -3018.9848 -3018.9848 0.0091483283 0.012804557 0.019264469 -0.0046240415 -3018.9848 0 1363300 -3018.9848 -3018.9848 0.00084580031 0.00068918772 0.00075541593 0.0010927973 -3018.9848 0 1363400 -3018.9848 -3018.9848 6.265548e-06 7.2381508e-05 -7.2534694e-05 1.894983e-05 -3018.9848 0 1363457 -3018.9848 -3018.9848 1.7822432e-07 1.6738162e-07 2.5571684e-07 1.1157448e-07 -3018.9848 0 Loop time of 1.39542 on 1 procs for 810 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 = -3018.97996213 -3018.9848477 -3018.9848477 Force two-norm initial, final = 4.71004 5.02457e-10 Force max component initial, final = 4.37248 2.43055e-10 Final line search alpha, max atom move = 1 2.43055e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 75.56 Neigh | 0.14966 | 0.14966 | 0.14966 | 0.0 | 10.72 Comm | 0.06515 | 0.06515 | 0.06515 | 0.0 | 4.67 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.1252 | | | 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: 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 = 133 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 : 1363457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363457 -3019.5197 -3019.5197 -2915.7489 1345.1713 -1308.7522 -8783.6657 -3019.5197 0 1363500 -3019.5358 -3019.5358 -546.42374 -1148.1019 -304.49586 -186.67345 -3019.5358 0 1363600 -3019.5364 -3019.5364 -117.94617 376.56809 -562.12918 -168.27741 -3019.5364 0 1363700 -3019.5364 -3019.5364 -5.622686 -4.6282642 -15.283706 3.0439123 -3019.5364 0 1363800 -3019.5364 -3019.5364 -12.185227 -15.82289 -9.3105873 -11.422204 -3019.5364 0 1363900 -3019.5364 -3019.5364 1.391964 4.4255708 0.67166194 -0.92134062 -3019.5364 0 1364000 -3019.5364 -3019.5364 -0.010799725 -0.42701382 0.3930291 0.0015855456 -3019.5364 0 1364100 -3019.5364 -3019.5364 0.041319832 0.11651884 -0.007719596 0.015160253 -3019.5364 0 1364149 -3019.5364 -3019.5364 0.063857181 0.13588853 -0.56670135 0.62238436 -3019.5364 0 Loop time of 2.29074 on 1 procs for 692 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.51974442 -3019.5364328 -3019.5364328 Force two-norm initial, final = 8.88994 0.000824595 Force max component initial, final = 8.34866 0.000591566 Final line search alpha, max atom move = 1 0.000591566 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.683 | 1.683 | 1.683 | 0.0 | 73.47 Neigh | 0.32806 | 0.32806 | 0.32806 | 0.0 | 14.32 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 4.52 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.03 Other | | 0.1753 | | | 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: 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 = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364149 -3020.2982 -3020.2982 -4150.1793 1750.6696 -1832.2687 -12368.939 -3020.2982 0 1364200 -3020.3308 -3020.3308 51.29526 49.377304 112.87488 -8.3664019 -3020.3308 0 1364300 -3020.3323 -3020.3323 -18.527567 -20.913293 -50.05316 15.383753 -3020.3323 0 1364400 -3020.3323 -3020.3323 10.407634 7.1230891 -13.450899 37.550713 -3020.3323 0 1364500 -3020.3323 -3020.3323 1.875069 2.5681723 -1.0987525 4.1557871 -3020.3323 0 1364600 -3020.3323 -3020.3323 0.090521108 -0.36983522 0.6302889 0.011109646 -3020.3323 0 1364700 -3020.3323 -3020.3323 -0.57934339 -0.72626715 -0.97192817 -0.039834836 -3020.3323 0 1364800 -3020.3323 -3020.3323 -0.00022379457 -0.0030672481 0.00074551755 0.0016503468 -3020.3323 0 1364900 -3020.3323 -3020.3323 9.9311812e-05 9.1374893e-05 0.00010721533 9.934521e-05 -3020.3323 0 1364951 -3020.3323 -3020.3323 -3.1337999e-08 -3.2083927e-08 -4.7393641e-08 -1.4536429e-08 -3020.3323 0 Loop time of 1.77597 on 1 procs for 802 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 = -3020.29821342 -3020.33232035 -3020.33232035 Force two-norm initial, final = 12.5068 9.87747e-11 Force max component initial, final = 11.7546 4.50312e-11 Final line search alpha, max atom move = 1 4.50312e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2203 | 1.2203 | 1.2203 | 0.0 | 68.71 Neigh | 0.33144 | 0.33144 | 0.33144 | 0.0 | 18.66 Comm | 0.06538 | 0.06538 | 0.06538 | 0.0 | 3.68 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1577 | | | 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: 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 = 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 : 1364951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364951 -3021.3053 -3021.3053 -5274.7547 2284.324 -2389.7664 -15718.822 -3021.3053 0 1365000 -3021.358 -3021.358 85.132505 -109.42183 215.35628 149.46306 -3021.358 0 1365100 -3021.361 -3021.361 -648.01238 -1011.5414 -137.87208 -794.6237 -3021.361 0 1365200 -3021.3612 -3021.3612 -35.809401 -68.373267 -7.9486111 -31.106324 -3021.3612 0 1365300 -3021.3612 -3021.3612 -11.853998 -9.8121631 -20.953761 -4.7960709 -3021.3612 0 1365400 -3021.3612 -3021.3612 -1.0868939 9.6560745 -15.260592 2.3438361 -3021.3612 0 1365487 -3021.3612 -3021.3612 0.53501854 0.75748761 0.1632725 0.68429551 -3021.3612 0 Loop time of 1.29776 on 1 procs for 536 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 = -3021.30528711 -3021.36120299 -3021.36120299 Force two-norm initial, final = 15.9087 0.00130208 Force max component initial, final = 14.935 0.000719483 Final line search alpha, max atom move = 1 0.000719483 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7825 | 0.7825 | 0.7825 | 0.0 | 60.30 Neigh | 0.33908 | 0.33908 | 0.33908 | 0.0 | 26.13 Comm | 0.066626 | 0.066626 | 0.066626 | 0.0 | 5.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.1088 | | | 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: 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 = 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 : 1365487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365487 -3022.5166 -3022.5166 -6241.9386 2783.6033 -3031.4077 -18478.011 -3022.5166 0 1365500 -3022.5812 -3022.5812 87.412815 -794.05128 458.69342 597.5963 -3022.5812 0 1365600 -3022.5952 -3022.5952 -78.538781 -91.738845 -76.964007 -66.913492 -3022.5952 0 1365700 -3022.5955 -3022.5955 80.021439 125.52001 -36.432291 150.9766 -3022.5955 0 1365800 -3022.5955 -3022.5955 -17.092051 19.194481 -38.652795 -31.817839 -3022.5955 0 1365900 -3022.5955 -3022.5955 13.98976 0.24040732 17.939933 23.788938 -3022.5955 0 1366000 -3022.5955 -3022.5955 -0.94797512 -1.3209838 -0.57140306 -0.95153847 -3022.5955 0 1366100 -3022.5955 -3022.5955 -0.084715711 -0.063758778 -0.018721095 -0.17166726 -3022.5955 0 1366200 -3022.5955 -3022.5955 0.098635723 0.15781389 0.66569447 -0.52760119 -3022.5955 0 1366300 -3022.5955 -3022.5955 0.1602504 0.16701008 0.25352141 0.06021973 -3022.5955 0 1366400 -3022.5955 -3022.5955 -0.0077359022 -0.012755013 0.0019485527 -0.012401246 -3022.5955 0 1366500 -3022.5955 -3022.5955 -0.0004171802 -0.0012018245 -0.00019962147 0.00014990543 -3022.5955 0 1366600 -3022.5955 -3022.5955 0.00081302972 0.0013487653 0.00079153553 0.00029878831 -3022.5955 0 1366700 -3022.5955 -3022.5955 5.2768993e-07 4.2106467e-07 7.9949949e-07 3.6250564e-07 -3022.5955 0 1366776 -3022.5955 -3022.5955 -1.0559922e-06 -1.5989792e-06 -6.7456749e-07 -8.9443002e-07 -3022.5955 0 Loop time of 3.03927 on 1 procs for 1289 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 = -3022.5166143 -3022.59547226 -3022.59547226 Force two-norm initial, final = 18.7497 1.8611e-09 Force max component initial, final = 17.5519 1.51824e-09 Final line search alpha, max atom move = 1 1.51824e-09 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3014 | 2.3014 | 2.3014 | 0.0 | 75.72 Neigh | 0.28637 | 0.28637 | 0.28637 | 0.0 | 9.42 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 3.90 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.01 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.05 Other | | 0.3311 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 216 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366776 -3023.8814 -3023.8814 -7032.8531 3119.3733 -3571.0269 -20646.906 -3023.8814 0 1366800 -3023.9703 -3023.9703 520.51528 -60.088337 1255.9488 365.6854 -3023.9703 0 1366900 -3023.9794 -3023.9794 280.22421 231.43484 212.15963 397.07816 -3023.9794 0 1367000 -3023.9794 -3023.9794 30.60046 -26.693944 29.609168 88.886156 -3023.9794 0 1367100 -3023.9794 -3023.9794 1.3789838 2.2596833 2.6062126 -0.72894441 -3023.9794 0 1367200 -3023.9794 -3023.9794 -61.919085 -39.264058 -99.561958 -46.931241 -3023.9794 0 1367300 -3023.9794 -3023.9794 1.7688367 2.1228334 1.7488489 1.4348277 -3023.9794 0 1367400 -3023.9794 -3023.9794 -0.12965037 1.1090706 -0.95086459 -0.54715716 -3023.9794 0 1367500 -3023.9794 -3023.9794 0.00040927628 0.00094394403 -0.010488955 0.010772839 -3023.9794 0 1367600 -3023.9794 -3023.9794 1.6956414e-06 4.6627385e-05 -2.8737529e-05 -1.2802931e-05 -3023.9794 0 1367665 -3023.9794 -3023.9794 1.2937412e-07 2.4998602e-07 2.7257623e-07 -1.3443989e-07 -3023.9794 0 Loop time of 2.108 on 1 procs for 889 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 = -3023.88141283 -3023.97944583 -3023.97944583 Force two-norm initial, final = 20.9603 5.38874e-10 Force max component initial, final = 19.6059 2.58759e-10 Final line search alpha, max atom move = 1 2.58759e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.487 | 1.487 | 1.487 | 0.0 | 70.54 Neigh | 0.37184 | 0.37184 | 0.37184 | 0.0 | 17.64 Comm | 0.075297 | 0.075297 | 0.075297 | 0.0 | 3.57 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.04 Other | | 0.1727 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1367665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367665 -3025.3069 -3025.3069 -7013.5792 3554.9547 -3969.7933 -20625.899 -3025.3069 0 1367700 -3025.4025 -3025.4025 247.64453 -54.566822 48.997422 748.50299 -3025.4025 0 1367800 -3025.4088 -3025.4088 -271.73386 -322.31087 -3.6836794 -489.20704 -3025.4088 0 1367900 -3025.409 -3025.409 -55.356048 -202.06319 21.486943 14.508106 -3025.409 0 1368000 -3025.409 -3025.409 -2.7765496 -3.3292125 -1.7642663 -3.2361701 -3025.409 0 1368100 -3025.409 -3025.409 0.11112053 0.22698741 0.25481336 -0.14843919 -3025.409 0 1368171 -3025.409 -3025.409 0.20758659 -0.25081796 -0.028857248 0.90243497 -3025.409 0 Loop time of 1.55501 on 1 procs for 506 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 = -3025.3069242 -3025.408975 -3025.408975 Force two-norm initial, final = 21.1036 0.000954141 Force max component initial, final = 19.5791 0.000856688 Final line search alpha, max atom move = 1 0.000856688 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 69.36 Neigh | 0.29209 | 0.29209 | 0.29209 | 0.0 | 18.78 Comm | 0.061126 | 0.061126 | 0.061126 | 0.0 | 3.93 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.03 Other | | 0.1227 | | | 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: 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 = 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 : 1368171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368171 -3026.6245 -3026.6245 -6343.5269 3814.1898 -4196.9496 -18647.821 -3026.6245 0 1368200 -3026.7017 -3026.7017 303.60542 211.15696 167.3677 532.29161 -3026.7017 0 1368300 -3026.7097 -3026.7097 -115.56959 35.629882 -218.81106 -163.5276 -3026.7097 0 1368400 -3026.7098 -3026.7098 -4.950174 -27.800165 34.648908 -21.699265 -3026.7098 0 1368500 -3026.7098 -3026.7098 2.1946054 2.3426595 2.06581 2.1753466 -3026.7098 0 1368600 -3026.7098 -3026.7098 0.06912846 0.18432121 -0.081928192 0.10499236 -3026.7098 0 1368700 -3026.7098 -3026.7098 0.43167541 0.19619576 0.20814107 0.8906894 -3026.7098 0 1368800 -3026.7098 -3026.7098 0.0032636981 0.036439756 0.003589606 -0.030238268 -3026.7098 0 1368872 -3026.7098 -3026.7098 0.0043582086 0.020394419 -0.034395821 0.027076028 -3026.7098 0 Loop time of 1.7791 on 1 procs for 701 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 = -3026.62450602 -3026.70979677 -3026.70979677 Force two-norm initial, final = 19.2998 4.7732e-05 Force max component initial, final = 17.6954 3.26327e-05 Final line search alpha, max atom move = 1 3.26327e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 71.88 Neigh | 0.23006 | 0.23006 | 0.23006 | 0.0 | 12.93 Comm | 0.069096 | 0.069096 | 0.069096 | 0.0 | 3.88 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.04 Other | | 0.2002 | | | 11.25 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: 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 = 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 : 1368872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368872 -3027.5964 -3027.5964 -4582.5089 3873.6188 -4126.2332 -13494.912 -3027.5964 0 1368900 -3027.6364 -3027.6364 1441.505 397.18602 1742.6101 2184.7188 -3027.6364 0 1369000 -3027.6403 -3027.6403 100.54576 138.03606 64.25745 99.343766 -3027.6403 0 1369100 -3027.6407 -3027.6407 20.232547 45.709573 -5.2703799 20.258447 -3027.6407 0 1369200 -3027.6407 -3027.6407 0.051223531 -0.033471504 -0.081175561 0.26831766 -3027.6407 0 1369300 -3027.6407 -3027.6407 0.20423263 0.23814532 0.23720392 0.13734864 -3027.6407 0 1369400 -3027.6407 -3027.6407 -0.032181225 0.096332816 -0.13082099 -0.062055504 -3027.6407 0 1369404 -3027.6407 -3027.6407 -0.011101851 0.024859762 -0.050171999 -0.0079933158 -3027.6407 0 Loop time of 1.26916 on 1 procs for 532 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 = -3027.59643273 -3027.64073643 -3027.64073643 Force two-norm initial, final = 14.4539 5.97929e-05 Force max component initial, final = 12.8018 4.75909e-05 Final line search alpha, max atom move = 1 4.75909e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8307 | 0.8307 | 0.8307 | 0.0 | 65.45 Neigh | 0.25353 | 0.25353 | 0.25353 | 0.0 | 19.98 Comm | 0.049512 | 0.049512 | 0.049512 | 0.0 | 3.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.05 Other | | 0.1346 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1369404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369404 -3027.9361 -3027.9361 -1460.0611 3809.7498 -3580.4407 -4609.4925 -3027.9361 0 1369500 -3027.9416 -3027.9416 -6.9081834 34.320732 -43.02302 -12.022262 -3027.9416 0 1369600 -3027.9416 -3027.9416 -19.627552 -49.460511 -10.094614 0.67246954 -3027.9416 0 1369700 -3027.9416 -3027.9416 0.40903381 4.1035374 -6.9579223 4.0814863 -3027.9416 0 1369800 -3027.9416 -3027.9416 -0.034314359 0.79385213 -0.42363618 -0.47315903 -3027.9416 0 1369900 -3027.9416 -3027.9416 0.18473437 0.15089163 0.21358506 0.18972642 -3027.9416 0 1370000 -3027.9416 -3027.9416 -0.021185156 -0.015131821 -0.025196651 -0.023226995 -3027.9416 0 1370100 -3027.9416 -3027.9416 0.0048916039 0.00074955137 0.0012006195 0.012724641 -3027.9416 0 1370200 -3027.9416 -3027.9416 2.6911628e-05 2.6266806e-05 3.6195508e-05 1.827257e-05 -3027.9416 0 1370275 -3027.9416 -3027.9416 -1.5106937e-06 -1.1334105e-06 -9.244127e-07 -2.4742578e-06 -3027.9416 0 Loop time of 2.18505 on 1 procs for 871 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 = -3027.93614872 -3027.94161082 -3027.94161082 Force two-norm initial, final = 6.75446 2.74747e-09 Force max component initial, final = 4.37184 2.34676e-09 Final line search alpha, max atom move = 1 2.34676e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6966 | 1.6966 | 1.6966 | 0.0 | 77.64 Neigh | 0.20872 | 0.20872 | 0.20872 | 0.0 | 9.55 Comm | 0.078029 | 0.078029 | 0.078029 | 0.0 | 3.57 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.05 Other | | 0.2005 | | | 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: 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 = 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 : 1370275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370275 -3027.444 -3027.444 2659.5082 3410.4688 -2684.5633 7252.6192 -3027.444 0 1370300 -3027.4546 -3027.4546 -95.797313 281.18478 -502.10977 -66.466949 -3027.4546 0 1370400 -3027.4556 -3027.4556 -83.882828 30.530087 -140.45732 -141.72125 -3027.4556 0 1370500 -3027.4557 -3027.4557 -5.9929582 -15.699683 -9.41612 7.1369285 -3027.4557 0 1370600 -3027.4557 -3027.4557 -0.35448764 -0.28966672 -0.24127963 -0.53251657 -3027.4557 0 1370700 -3027.4557 -3027.4557 -0.39877679 -0.45007533 -0.59477931 -0.15147573 -3027.4557 0 1370800 -3027.4557 -3027.4557 -0.0086739696 -0.050453635 0.065677761 -0.041246034 -3027.4557 0 1370900 -3027.4557 -3027.4557 1.2064654e-05 -0.0002653644 0.00057864279 -0.00027708443 -3027.4557 0 1371000 -3027.4557 -3027.4557 2.6873035e-08 7.220541e-09 -1.0009077e-07 1.7348933e-07 -3027.4557 0 1371025 -3027.4557 -3027.4557 -2.5800893e-07 -2.3225558e-07 -1.6776937e-07 -3.7400186e-07 -3027.4557 0 Loop time of 1.62078 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 = -3027.44400619 -3027.45567279 -3027.45567279 Force two-norm initial, final = 8.30105 5.64578e-10 Force max component initial, final = 6.87825 3.54689e-10 Final line search alpha, max atom move = 1 3.54689e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 72.03 Neigh | 0.17969 | 0.17969 | 0.17969 | 0.0 | 11.09 Comm | 0.079443 | 0.079443 | 0.079443 | 0.0 | 4.90 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1931 | | | 11.91 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 122 Dangerous builds = 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 : 1371025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371025 -3026.1504 -3026.1504 6746.5032 2424.0533 -1535.4423 19350.899 -3026.1504 0 1371100 -3026.2276 -3026.2276 25.017832 -337.36958 256.32726 156.09582 -3026.2276 0 1371200 -3026.2292 -3026.2292 -58.411982 29.019383 -41.166178 -163.08915 -3026.2292 0 1371300 -3026.2292 -3026.2292 65.017119 31.152454 -26.876107 190.77501 -3026.2292 0 1371400 -3026.2292 -3026.2292 -19.367919 -1.989515 -32.303008 -23.811235 -3026.2292 0 1371500 -3026.2292 -3026.2292 4.7087738 3.6470931 5.5895111 4.8897173 -3026.2292 0 1371600 -3026.2292 -3026.2292 -0.013136448 -0.0037631784 -0.0034292734 -0.032216892 -3026.2292 0 1371700 -3026.2292 -3026.2292 0.0037028402 -0.0038713236 0.00010800868 0.014871836 -3026.2292 0 1371800 -3026.2292 -3026.2292 1.7503473e-07 2.0627651e-07 -2.5200156e-08 3.4402783e-07 -3026.2292 0 1371881 -3026.2292 -3026.2292 1.3351114e-06 1.8772587e-06 4.4128205e-07 1.6867935e-06 -3026.2292 0 Loop time of 2.17173 on 1 procs for 856 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 = -3026.15044428 -3026.22919661 -3026.22919661 Force two-norm initial, final = 19.44 2.43836e-09 Force max component initial, final = 18.3541 1.78111e-09 Final line search alpha, max atom move = 1 1.78111e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 69.26 Neigh | 0.35662 | 0.35662 | 0.35662 | 0.0 | 16.42 Comm | 0.080523 | 0.080523 | 0.080523 | 0.0 | 3.71 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.05 Other | | 0.2292 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1371881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371881 -3024.3156 -3024.3156 10001.169 1355.0297 -313.53912 28962.017 -3024.3156 0 1371900 -3024.4621 -3024.4621 1777.6221 8006.9914 2936.7606 -5610.8857 -3024.4621 0 1372000 -3024.4832 -3024.4832 -222.0589 -354.69336 -914.79014 603.30679 -3024.4832 0 1372100 -3024.4836 -3024.4836 7.0598226 15.960668 6.1710173 -0.95221717 -3024.4836 0 1372200 -3024.4836 -3024.4836 2.1522833 0.83235447 3.7229788 1.9015166 -3024.4836 0 1372300 -3024.4836 -3024.4836 -1.1550186 -0.29406103 -1.4601893 -1.7108055 -3024.4836 0 1372400 -3024.4836 -3024.4836 3.53848 3.9902743 4.1869731 2.4381927 -3024.4836 0 1372444 -3024.4836 -3024.4836 0.33963801 0.19665537 0.46812689 0.35413176 -3024.4836 0 Loop time of 1.17683 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.31564473 -3024.48358789 -3024.48358789 Force two-norm initial, final = 28.8245 0.000627783 Force max component initial, final = 27.4776 0.00044431 Final line search alpha, max atom move = 1 0.00044431 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73028 | 0.73028 | 0.73028 | 0.0 | 62.06 Neigh | 0.2971 | 0.2971 | 0.2971 | 0.0 | 25.25 Comm | 0.051374 | 0.051374 | 0.051374 | 0.0 | 4.37 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.09733 | | | 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: 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 = 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 : 1372444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372444 -3022.2683 -3022.2683 11508.327 -134.32556 444.67057 34214.636 -3022.2683 0 1372500 -3022.4853 -3022.4853 98.100578 -120.70099 59.390446 355.61227 -3022.4853 0 1372600 -3022.4935 -3022.4935 -71.507886 -40.046137 -197.27206 22.794539 -3022.4935 0 1372700 -3022.4937 -3022.4937 -531.1236 -629.61954 -367.05655 -596.69471 -3022.4937 0 1372800 -3022.4937 -3022.4937 -4.0782332 -9.4431913 -0.46334655 -2.3281618 -3022.4937 0 1372900 -3022.4937 -3022.4937 -0.015133165 -0.13105276 -0.073647958 0.15930123 -3022.4937 0 1373000 -3022.4937 -3022.4937 -2.2047628 -0.93808843 -2.4027968 -3.2734031 -3022.4937 0 1373062 -3022.4937 -3022.4937 0.0035915194 -0.032908693 0.044424068 -0.00074081627 -3022.4937 0 Loop time of 1.55399 on 1 procs for 618 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 = -3022.26825045 -3022.49373669 -3022.49373669 Force two-norm initial, final = 34.0072 9.07516e-05 Force max component initial, final = 32.4745 4.21831e-05 Final line search alpha, max atom move = 1 4.21831e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 64.67 Neigh | 0.33925 | 0.33925 | 0.33925 | 0.0 | 21.83 Comm | 0.07193 | 0.07193 | 0.07193 | 0.0 | 4.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.04 Other | | 0.1371 | | | 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: 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 = 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 : 1373062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373062 -3020.2431 -3020.2431 11947.703 -867.57904 882.37525 35828.314 -3020.2431 0 1373100 -3020.4671 -3020.4671 -90.929666 -2408.5491 -787.23165 2922.9918 -3020.4671 0 1373200 -3020.4817 -3020.4817 -12.942755 4.4991204 4.1002981 -47.427682 -3020.4817 0 1373300 -3020.4823 -3020.4823 -49.737478 98.26753 -71.592378 -175.88759 -3020.4823 0 1373400 -3020.4824 -3020.4824 -48.47372 -38.673246 18.471533 -125.21945 -3020.4824 0 1373500 -3020.4824 -3020.4824 -3.0742802 -1.2625647 -2.9504473 -5.0098285 -3020.4824 0 1373600 -3020.4824 -3020.4824 -7.668856 -10.816414 -5.2169275 -6.9732263 -3020.4824 0 1373700 -3020.4824 -3020.4824 -0.034687167 0.21193213 -0.66188951 0.34589588 -3020.4824 0 1373800 -3020.4824 -3020.4824 -0.0003129222 0.0049672133 -0.0064081026 0.00050212271 -3020.4824 0 1373900 -3020.4824 -3020.4824 2.5970476e-05 0.00010853653 0.00014295095 -0.00017357606 -3020.4824 0 1374000 -3020.4824 -3020.4824 6.4496729e-08 1.776668e-07 -1.6119834e-07 1.7702173e-07 -3020.4824 0 1374063 -3020.4824 -3020.4824 9.5230925e-08 -6.4442258e-08 -5.5870897e-08 4.0600593e-07 -3020.4824 0 Loop time of 2.07539 on 1 procs for 1001 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 = -3020.24307673 -3020.48237513 -3020.48237513 Force two-norm initial, final = 35.5906 4.10088e-10 Force max component initial, final = 34.0226 3.85521e-10 Final line search alpha, max atom move = 1 3.85521e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 69.95 Neigh | 0.32093 | 0.32093 | 0.32093 | 0.0 | 15.46 Comm | 0.096596 | 0.096596 | 0.096596 | 0.0 | 4.65 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.05 Other | | 0.2048 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 297 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 : 1374063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374063 -3018.3713 -3018.3713 11335.668 -1525.3361 1056.9193 34475.422 -3018.3713 0 1374100 -3018.5759 -3018.5759 -2818.8624 -5391.0989 -2163.2256 -902.26255 -3018.5759 0 1374200 -3018.5889 -3018.5889 92.135901 150.00196 19.289585 107.11616 -3018.5889 0 1374300 -3018.5898 -3018.5898 -7.4969905 -7.2430842 -8.3845797 -6.8633077 -3018.5898 0 1374400 -3018.5898 -3018.5898 -1.6643142 -0.2929092 -5.8892906 1.1892572 -3018.5898 0 1374500 -3018.5898 -3018.5898 0.29460997 -0.34790746 2.0954873 -0.86374996 -3018.5898 0 1374542 -3018.5898 -3018.5898 -0.41030509 -1.8495061 0.12606052 0.49253035 -3018.5898 0 Loop time of 1.56865 on 1 procs for 479 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 = -3018.37133763 -3018.58979269 -3018.58979269 Force two-norm initial, final = 34.2491 0.00192538 Force max component initial, final = 32.7548 0.00175827 Final line search alpha, max atom move = 1 0.00175827 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 66.22 Neigh | 0.34122 | 0.34122 | 0.34122 | 0.0 | 21.75 Comm | 0.0555 | 0.0555 | 0.0555 | 0.0 | 3.54 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.04 Other | | 0.1325 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374542 -3019.2594 -3019.2594 -3648.0853 -781.95542 1010.4305 -11172.731 -3019.2594 0 1374600 -3019.2858 -3019.2858 177.87933 -250.47791 596.04719 188.06872 -3019.2858 0 1374700 -3019.2867 -3019.2867 -63.739066 -27.163048 -73.137412 -90.91674 -3019.2867 0 1374800 -3019.2867 -3019.2867 -5.0399499 -2.7741353 -3.8621738 -8.4835406 -3019.2867 0 1374900 -3019.2867 -3019.2867 6.1014174 9.8734379 10.528703 -2.0978886 -3019.2867 0 1375000 -3019.2867 -3019.2867 2.8411082 1.9035964 2.3519885 4.2677397 -3019.2867 0 1375100 -3019.2867 -3019.2867 -0.38573379 -0.64921133 -0.76949087 0.26150085 -3019.2867 0 1375200 -3019.2867 -3019.2867 -0.087234825 0.02864811 -0.083805357 -0.20654723 -3019.2867 0 1375300 -3019.2867 -3019.2867 0.066282579 0.047721398 0.036260254 0.11486608 -3019.2867 0 1375400 -3019.2867 -3019.2867 0.0057896678 0.0016491233 0.0029273146 0.012792565 -3019.2867 0 1375447 -3019.2867 -3019.2867 -0.00014975253 7.3725695e-05 -0.00041506972 -0.00010791356 -3019.2867 0 Loop time of 1.8613 on 1 procs for 905 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 = -3019.25936967 -3019.28668683 -3019.28668683 Force two-norm initial, final = 11.145 1.90202e-06 Force max component initial, final = 10.6205 4.27982e-07 Final line search alpha, max atom move = 1 4.27982e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 72.41 Neigh | 0.23618 | 0.23618 | 0.23618 | 0.0 | 12.69 Comm | 0.08263 | 0.08263 | 0.08263 | 0.0 | 4.44 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.05 Other | | 0.1934 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 181 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 : 1375447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375447 -3017.4247 -3017.4247 10152.342 -2040.3825 1303.1469 31194.261 -3017.4247 0 1375500 -3017.5957 -3017.5957 -1172.171 -1761.8398 -1688.146 -66.527256 -3017.5957 0 1375600 -3017.6015 -3017.6015 2.0214436 21.435709 21.461927 -36.833305 -3017.6015 0 1375700 -3017.6015 -3017.6015 -9.8664129 4.4702447 -23.333117 -10.736367 -3017.6015 0 1375800 -3017.6015 -3017.6015 11.817965 10.345298 8.7104301 16.398167 -3017.6015 0 1375900 -3017.6016 -3017.6016 1.2216494 5.1247101 -0.024726255 -1.4350355 -3017.6016 0 1376000 -3017.6016 -3017.6016 0.072695104 -0.0017948396 -0.43508399 0.65496414 -3017.6016 0 1376100 -3017.6016 -3017.6016 0.0045118602 0.0037615707 0.0042436582 0.0055303519 -3017.6016 0 1376200 -3017.6016 -3017.6016 -0.00051900839 -0.0018348469 0.00013929556 0.00013852622 -3017.6016 0 1376300 -3017.6016 -3017.6016 -1.5776483e-07 -1.35469e-07 -1.1749367e-07 -2.2033183e-07 -3017.6016 0 1376325 -3017.6016 -3017.6016 4.2678026e-07 5.2699981e-07 2.472906e-07 5.0605036e-07 -3017.6016 0 Loop time of 1.854 on 1 procs for 878 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 = -3017.42468406 -3017.60155021 -3017.60155021 Force two-norm initial, final = 30.9986 7.35045e-10 Force max component initial, final = 29.6468 5.01134e-10 Final line search alpha, max atom move = 1 5.01134e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 69.97 Neigh | 0.31115 | 0.31115 | 0.31115 | 0.0 | 16.78 Comm | 0.077663 | 0.077663 | 0.077663 | 0.0 | 4.19 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Other | | 0.1667 | | | 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: 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 = 231 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376325 -3016.0032 -3016.0032 8917.2538 -1990.1359 1293.3789 27448.519 -3016.0032 0 1376400 -3016.1372 -3016.1372 -120.5915 -76.738468 -74.422519 -210.61353 -3016.1372 0 1376500 -3016.1403 -3016.1403 -118.31835 -23.609099 -104.15889 -227.18705 -3016.1403 0 1376600 -3016.1404 -3016.1404 -10.696794 -19.632647 -46.643587 34.185852 -3016.1404 0 1376700 -3016.1404 -3016.1404 -1.9076925 -2.4965699 -0.96444651 -2.262061 -3016.1404 0 1376800 -3016.1404 -3016.1404 0.41072271 0.073865423 0.34860282 0.80969987 -3016.1404 0 1376900 -3016.1404 -3016.1404 -0.23834489 -0.15262394 -0.23781995 -0.32459077 -3016.1404 0 1377000 -3016.1404 -3016.1404 -0.10898494 -0.20673558 0.23566847 -0.35588771 -3016.1404 0 1377099 -3016.1404 -3016.1404 -0.0043552583 0.011175313 -0.013577254 -0.010663833 -3016.1404 0 Loop time of 1.42523 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.00321925 -3016.14037924 -3016.14037924 Force two-norm initial, final = 27.2802 2.61018e-05 Force max component initial, final = 26.0991 1.29147e-05 Final line search alpha, max atom move = 1 1.29147e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0134 | 1.0134 | 1.0134 | 0.0 | 71.10 Neigh | 0.2248 | 0.2248 | 0.2248 | 0.0 | 15.77 Comm | 0.056162 | 0.056162 | 0.056162 | 0.0 | 3.94 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.07 Other | | 0.1297 | | | 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: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 185 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 : 1377099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377099 -3014.8211 -3014.8211 7269.2633 -2066.3101 1097.01 22777.09 -3014.8211 0 1377100 -3014.8266 -3014.8266 -4914.2588 -5937.8378 -5048.6868 -3756.2519 -3014.8266 0 1377200 -3014.9179 -3014.9179 -438.15125 -166.59653 -1178.8551 30.997828 -3014.9179 0 1377300 -3014.9183 -3014.9183 -33.030383 -20.865707 -22.136629 -56.088814 -3014.9183 0 1377400 -3014.9183 -3014.9183 -11.137904 -51.971196 84.246419 -65.688936 -3014.9183 0 1377500 -3014.9183 -3014.9183 -11.847063 -20.583812 -42.718016 27.760639 -3014.9183 0 1377600 -3014.9183 -3014.9183 -19.058354 -7.9164686 -60.201809 10.943216 -3014.9183 0 1377700 -3014.9183 -3014.9183 0.074386549 0.02133337 0.008720953 0.19310532 -3014.9183 0 1377800 -3014.9183 -3014.9183 0.02424329 0.04321495 0.032501472 -0.0029865533 -3014.9183 0 1377900 -3014.9183 -3014.9183 -0.00025937755 -0.0015258738 0.001290915 -0.00054317386 -3014.9183 0 1378000 -3014.9183 -3014.9183 -1.2766052e-05 -6.5492826e-06 -1.6862242e-05 -1.488663e-05 -3014.9183 0 1378100 -3014.9183 -3014.9183 6.3477352e-06 5.6170147e-06 9.6003364e-06 3.8258545e-06 -3014.9183 0 1378134 -3014.9183 -3014.9183 -1.2911708e-07 -9.2967065e-08 -3.9087397e-09 -2.9047543e-07 -3014.9183 0 Loop time of 1.94179 on 1 procs for 1035 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.82112188 -3014.91827659 -3014.91827659 Force two-norm initial, final = 22.6851 3.65192e-10 Force max component initial, final = 21.6665 2.7631e-10 Final line search alpha, max atom move = 1 2.7631e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 68.07 Neigh | 0.37353 | 0.37353 | 0.37353 | 0.0 | 19.24 Comm | 0.078685 | 0.078685 | 0.078685 | 0.0 | 4.05 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.06 Other | | 0.1664 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 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 = 307 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 : 1378134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378134 -3013.8729 -3013.8729 5912.6417 -1709.4769 964.85014 18482.552 -3013.8729 0 1378200 -3013.9359 -3013.9359 108.22768 291.56413 -313.95871 347.07761 -3013.9359 0 1378300 -3013.9369 -3013.9369 87.692736 95.931653 -4.0636866 171.21024 -3013.9369 0 1378400 -3013.937 -3013.937 -7.5699803 -6.4941574 0.062620103 -16.278404 -3013.937 0 1378500 -3013.937 -3013.937 -3.1164602 -14.798225 -2.3427268 7.7915714 -3013.937 0 1378600 -3013.937 -3013.937 0.53519208 1.0848782 -0.70412923 1.2248273 -3013.937 0 1378700 -3013.937 -3013.937 -0.14066328 0.17935888 -0.19046999 -0.41087874 -3013.937 0 1378701 -3013.937 -3013.937 0.27137897 0.15626654 0.32798681 0.32988357 -3013.937 0 Loop time of 1.11983 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.87286578 -3013.93696638 -3013.93696638 Force two-norm initial, final = 18.3996 0.000607185 Force max component initial, final = 17.5877 0.000313912 Final line search alpha, max atom move = 1 0.000313912 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7608 | 0.7608 | 0.7608 | 0.0 | 67.94 Neigh | 0.21276 | 0.21276 | 0.21276 | 0.0 | 19.00 Comm | 0.046277 | 0.046277 | 0.046277 | 0.0 | 4.13 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.09921 | | | 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: 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 = 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 : 1378701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378701 -3013.155 -3013.155 4397.3061 -1404.8495 634.04443 13962.723 -3013.155 0 1378800 -3013.1918 -3013.1918 -12.253115 72.627176 -68.300342 -41.086178 -3013.1918 0 1378900 -3013.1921 -3013.1921 -24.543475 23.660331 -10.160602 -87.130154 -3013.1921 0 1379000 -3013.1921 -3013.1921 -2.9173842 -5.7702031 -1.1990302 -1.7829194 -3013.1921 0 1379100 -3013.1921 -3013.1921 -28.760788 -22.217335 -32.857704 -31.207326 -3013.1921 0 1379200 -3013.1921 -3013.1921 -0.02903813 0.15674389 -0.18937177 -0.054486515 -3013.1921 0 1379300 -3013.1921 -3013.1921 -0.39638279 -0.74354449 -0.32998039 -0.1156235 -3013.1921 0 1379400 -3013.1921 -3013.1921 -0.070078309 -0.070027671 0.00066061518 -0.14086787 -3013.1921 0 1379428 -3013.1921 -3013.1921 -0.86157938 -1.0945839 -0.47764501 -1.0125092 -3013.1921 0 Loop time of 1.39368 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.15495324 -3013.19214759 -3013.19214759 Force two-norm initial, final = 13.9056 0.00149868 Force max component initial, final = 13.2907 0.00104216 Final line search alpha, max atom move = 1 0.00104216 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95932 | 0.95932 | 0.95932 | 0.0 | 68.83 Neigh | 0.25113 | 0.25113 | 0.25113 | 0.0 | 18.02 Comm | 0.057185 | 0.057185 | 0.057185 | 0.0 | 4.10 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.1251 | | | 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: 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 = 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 : 1379428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379428 -3012.661 -3012.661 2975.3833 -1087.7889 408.12151 9605.8174 -3012.661 0 1379500 -3012.6786 -3012.6786 -242.62412 -207.18089 -181.70177 -338.98968 -3012.6786 0 1379600 -3012.6788 -3012.6788 -6.0924251 -0.71019347 -6.1654156 -11.401666 -3012.6788 0 1379700 -3012.6788 -3012.6788 3.2342706 13.179391 1.9804717 -5.457051 -3012.6788 0 1379800 -3012.6788 -3012.6788 -0.89077398 -0.2180049 -0.48142595 -1.9728911 -3012.6788 0 1379900 -3012.6788 -3012.6788 -0.20828593 0.17112514 -0.084522431 -0.71146051 -3012.6788 0 1380000 -3012.6788 -3012.6788 0.016004532 -0.07909741 -0.012794431 0.13990544 -3012.6788 0 1380100 -3012.6788 -3012.6788 0.074232052 -0.020029572 0.044685382 0.19804034 -3012.6788 0 1380200 -3012.6788 -3012.6788 2.5188183e-07 4.1390582e-05 -2.3700447e-05 -1.6934489e-05 -3012.6788 0 1380300 -3012.6788 -3012.6788 2.855801e-05 4.8018055e-05 3.6100361e-05 1.5556134e-06 -3012.6788 0 1380400 -3012.6788 -3012.6788 4.1562121e-07 1.2536021e-07 2.4646961e-07 8.750338e-07 -3012.6788 0 1380409 -3012.6788 -3012.6788 -2.377178e-07 2.6089031e-08 -3.5749419e-07 -3.8174823e-07 -3012.6788 0 Loop time of 1.64329 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.66096702 -3012.67879156 -3012.67879156 Force two-norm initial, final = 9.57409 6.98527e-10 Force max component initial, final = 9.14559 3.63457e-10 Final line search alpha, max atom move = 1 3.63457e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 74.88 Neigh | 0.19076 | 0.19076 | 0.19076 | 0.0 | 11.61 Comm | 0.0656 | 0.0656 | 0.0656 | 0.0 | 3.99 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.06 Other | | 0.1551 | | | 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: 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 = 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 : 1380409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380409 -3012.3854 -3012.3854 1810.463 -371.13652 299.61945 5502.9061 -3012.3854 0 1380500 -3012.3911 -3012.3911 330.20419 54.415991 592.60514 343.59143 -3012.3911 0 1380600 -3012.3912 -3012.3912 -4.1665211 -4.7501922 0.71833552 -8.4677067 -3012.3912 0 1380700 -3012.3912 -3012.3912 0.066311244 0.46395629 1.8774959 -2.1425184 -3012.3912 0 1380799 -3012.3912 -3012.3912 0.51793237 0.57412365 0.61840143 0.36127202 -3012.3912 0 Loop time of 0.786558 on 1 procs for 390 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3012.38541888 -3012.39117393 -3012.39117393 Force two-norm initial, final = 5.45696 0.00115119 Force max component initial, final = 5.24009 0.000588919 Final line search alpha, max atom move = 1 0.000588919 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50301 | 0.50301 | 0.50301 | 0.0 | 63.95 Neigh | 0.18531 | 0.18531 | 0.18531 | 0.0 | 23.56 Comm | 0.033355 | 0.033355 | 0.033355 | 0.0 | 4.24 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.0644 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380799 -3012.3263 -3012.3263 326.19798 -150.23475 35.50743 1093.3213 -3012.3263 0 1380800 -3012.3263 -3012.3263 -241.35436 -278.38388 -234.05605 -211.62315 -3012.3263 0 1380900 -3012.3266 -3012.3266 8.5313746 8.130613 7.874846 9.5886647 -3012.3266 0 1381000 -3012.3266 -3012.3266 -1.5571845 0.088989814 -1.4038668 -3.3566765 -3012.3266 0 1381100 -3012.3266 -3012.3266 -0.42846828 -0.11203478 -0.61916392 -0.55420615 -3012.3266 0 1381200 -3012.3266 -3012.3266 0.04736576 0.024197373 0.074366989 0.043532918 -3012.3266 0 1381300 -3012.3266 -3012.3266 -0.00012766609 -0.00016907407 -0.00010690154 -0.00010702265 -3012.3266 0 1381400 -3012.3266 -3012.3266 1.3403465e-06 9.7375974e-07 -5.9514334e-07 3.642423e-06 -3012.3266 0 1381432 -3012.3266 -3012.3266 6.2497387e-07 2.7231254e-07 9.5819546e-07 6.4441359e-07 -3012.3266 0 Loop time of 1.17199 on 1 procs for 633 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 = -3012.32632829 -3012.32660178 -3012.32660178 Force two-norm initial, final = 1.10017 1.28115e-09 Force max component initial, final = 1.04121 9.12536e-10 Final line search alpha, max atom move = 1 9.12536e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91692 | 0.91692 | 0.91692 | 0.0 | 78.24 Neigh | 0.099732 | 0.099732 | 0.099732 | 0.0 | 8.51 Comm | 0.042677 | 0.042677 | 0.042677 | 0.0 | 3.64 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.1118 | | | 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: 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 = 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 : 1381432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381432 -3012.4828 -3012.4828 -813.7908 398.40111 -74.037268 -2765.7362 -3012.4828 0 1381500 -3012.4843 -3012.4843 23.767444 0.13219786 43.199906 27.970227 -3012.4843 0 1381600 -3012.4844 -3012.4844 -18.132092 -47.249627 22.828808 -29.975458 -3012.4844 0 1381700 -3012.4844 -3012.4844 -1.2166928 -0.8108538 -1.4754245 -1.3638001 -3012.4844 0 1381800 -3012.4844 -3012.4844 -0.0066698179 0.03540705 -0.10297459 0.047558084 -3012.4844 0 1381900 -3012.4844 -3012.4844 0.18186586 0.13992048 0.29575854 0.10991855 -3012.4844 0 1382000 -3012.4844 -3012.4844 -0.036074249 -0.033800125 -0.0016945668 -0.072728056 -3012.4844 0 1382100 -3012.4844 -3012.4844 -0.00028068723 -0.0002201541 -0.00066248269 4.0575115e-05 -3012.4844 0 1382200 -3012.4844 -3012.4844 -3.8096514e-07 -5.3651791e-07 -1.6314678e-06 1.0250903e-06 -3012.4844 0 1382300 -3012.4844 -3012.4844 -7.9481927e-08 -4.2536336e-08 -1.0177564e-07 -9.4133802e-08 -3012.4844 0 1382363 -3012.4844 -3012.4844 2.424388e-08 -1.117527e-08 4.9618229e-08 3.4288682e-08 -3012.4844 0 Loop time of 2.14069 on 1 procs for 931 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 = -3012.48278354 -3012.48437018 -3012.48437018 Force two-norm initial, final = 2.76786 7.05954e-11 Force max component initial, final = 2.63395 4.72519e-11 Final line search alpha, max atom move = 1 4.72519e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6317 | 1.6317 | 1.6317 | 0.0 | 76.23 Neigh | 0.20911 | 0.20911 | 0.20911 | 0.0 | 9.77 Comm | 0.092943 | 0.092943 | 0.092943 | 0.0 | 4.34 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.05 Other | | 0.2056 | | | 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: 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 = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382363 -3012.856 -3012.856 -2103.5624 749.06507 -305.1899 -6754.5622 -3012.856 0 1382400 -3012.8648 -3012.8648 456.98999 993.12769 -68.819697 446.66199 -3012.8648 0 1382500 -3012.8654 -3012.8654 -15.100863 -11.464574 -9.78091 -24.057105 -3012.8654 0 1382600 -3012.8655 -3012.8655 -0.18416687 0.15758117 0.68337296 -1.3934547 -3012.8655 0 1382700 -3012.8655 -3012.8655 -0.46433443 -0.94736535 -2.2387468 1.7931088 -3012.8655 0 1382800 -3012.8655 -3012.8655 -0.65253848 -0.46079754 -0.28499489 -1.211823 -3012.8655 0 1382900 -3012.8655 -3012.8655 0.12738727 0.12665361 0.11430876 0.14119944 -3012.8655 0 1382933 -3012.8655 -3012.8655 -0.02949862 -0.009378705 -0.035741818 -0.043375338 -3012.8655 0 Loop time of 1.02406 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 = -3012.85601161 -3012.86545253 -3012.86545253 Force two-norm initial, final = 6.72957 5.44679e-05 Force max component initial, final = 6.43241 4.13066e-05 Final line search alpha, max atom move = 1 4.13066e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73536 | 0.73536 | 0.73536 | 0.0 | 71.81 Neigh | 0.15629 | 0.15629 | 0.15629 | 0.0 | 15.26 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 3.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.06 Other | | 0.09122 | | | 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 = 148 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382933 -3013.4498 -3013.4498 -3319.42 1071.9599 -448.08814 -10582.132 -3013.4498 0 1383000 -3013.4731 -3013.4731 -52.305924 15.157695 -68.879453 -103.19601 -3013.4731 0 1383100 -3013.4735 -3013.4735 -40.026873 -148.5816 -14.688812 43.189791 -3013.4735 0 1383200 -3013.4735 -3013.4735 -19.504207 -46.487968 -3.3133967 -8.7112568 -3013.4735 0 1383300 -3013.4735 -3013.4735 1.6031814 0.50793187 5.4294436 -1.1278313 -3013.4735 0 1383400 -3013.4735 -3013.4735 0.54821416 0.5367179 0.43752022 0.67040437 -3013.4735 0 1383500 -3013.4735 -3013.4735 -0.033623104 -0.056239244 -0.12811221 0.083482145 -3013.4735 0 1383600 -3013.4735 -3013.4735 0.10646706 0.10330997 0.18971572 0.026375496 -3013.4735 0 1383700 -3013.4735 -3013.4735 0.00099964083 -0.0011629869 0.00080306345 0.0033588459 -3013.4735 0 1383724 -3013.4735 -3013.4735 0.0010255022 0.00013097673 0.0063480542 -0.0034025244 -3013.4735 0 Loop time of 1.40967 on 1 procs for 791 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.44983204 -3013.47348565 -3013.47348565 Force two-norm initial, final = 10.5335 8.45534e-06 Force max component initial, final = 10.0762 6.04353e-06 Final line search alpha, max atom move = 1 6.04353e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 73.51 Neigh | 0.18893 | 0.18893 | 0.18893 | 0.0 | 13.40 Comm | 0.054829 | 0.054829 | 0.054829 | 0.0 | 3.89 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.06 Other | | 0.1286 | | | 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: 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 = 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 : 1383724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383724 -3014.2699 -3014.2699 -4567.0348 1267.0006 -655.28958 -14312.816 -3014.2699 0 1383800 -3014.3136 -3014.3136 24.637295 51.399353 -125.30606 147.81859 -3014.3136 0 1383900 -3014.3141 -3014.3141 -34.938263 29.101365 -79.262123 -54.654032 -3014.3141 0 1384000 -3014.3141 -3014.3141 -12.577353 -30.623945 36.565526 -43.67364 -3014.3141 0 1384100 -3014.3141 -3014.3141 0.69304704 3.1025966 0.62151837 -1.6449738 -3014.3141 0 1384200 -3014.3141 -3014.3141 1.1078621 0.60523594 -0.2597031 2.9780535 -3014.3141 0 1384300 -3014.3141 -3014.3141 -0.024999656 -0.14174269 0.15855024 -0.091806512 -3014.3141 0 1384400 -3014.3141 -3014.3141 0.038400123 -0.012861972 0.063804025 0.064258315 -3014.3141 0 1384475 -3014.3141 -3014.3141 0.0015930194 -0.01012053 -0.0027818222 0.017681411 -3014.3141 0 Loop time of 1.38058 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.26994734 -3014.31413719 -3014.31413719 Force two-norm initial, final = 14.2357 1.97285e-05 Force max component initial, final = 13.626 1.68329e-05 Final line search alpha, max atom move = 1 1.68329e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97411 | 0.97411 | 0.97411 | 0.0 | 70.56 Neigh | 0.22946 | 0.22946 | 0.22946 | 0.0 | 16.62 Comm | 0.055264 | 0.055264 | 0.055264 | 0.0 | 4.00 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.06 Other | | 0.1208 | | | 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: 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 = 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 : 1384475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384475 -3015.3222 -3015.3222 -5711.9812 1560.3667 -807.10433 -17889.206 -3015.3222 0 1384500 -3015.3843 -3015.3843 -1185.3812 -1528.8803 934.67218 -2961.9355 -3015.3843 0 1384600 -3015.3927 -3015.3927 8.8851414 -295.8657 -22.073154 344.59428 -3015.3927 0 1384700 -3015.3928 -3015.3928 -17.870559 25.82184 39.19839 -118.63191 -3015.3928 0 1384800 -3015.3928 -3015.3928 51.537371 60.62392 80.972599 13.015595 -3015.3928 0 1384900 -3015.3928 -3015.3928 -0.039098041 -0.026668694 -0.25993817 0.16931274 -3015.3928 0 1385000 -3015.3928 -3015.3928 0.18085341 0.20764268 0.18686915 0.1480484 -3015.3928 0 1385100 -3015.3928 -3015.3928 -0.093073599 -0.20888493 0.0028782635 -0.073214131 -3015.3928 0 1385200 -3015.3928 -3015.3928 -0.032241214 0.016201578 -0.069263555 -0.043661664 -3015.3928 0 1385300 -3015.3928 -3015.3928 -0.0030539363 2.7838734e-05 -0.0057459002 -0.0034437474 -3015.3928 0 1385342 -3015.3928 -3015.3928 -0.017882919 -0.0080071955 -0.040875524 -0.0047660363 -3015.3928 0 Loop time of 1.62789 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.32223643 -3015.39278368 -3015.39278368 Force two-norm initial, final = 17.7947 4.04875e-05 Force max component initial, final = 17.0263 3.88926e-05 Final line search alpha, max atom move = 1 3.88926e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 72.03 Neigh | 0.24075 | 0.24075 | 0.24075 | 0.0 | 14.79 Comm | 0.06402 | 0.06402 | 0.06402 | 0.0 | 3.93 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Other | | 0.1494 | | | 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: 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 = 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 : 1385342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385342 -3016.6104 -3016.6104 -6993.1886 1573.6586 -1143.6827 -21409.542 -3016.6104 0 1385400 -3016.7089 -3016.7089 -365.5094 -402.9738 -205.98022 -487.57418 -3016.7089 0 1385500 -3016.7128 -3016.7128 57.053138 82.420494 134.80985 -46.070927 -3016.7128 0 1385600 -3016.7128 -3016.7128 44.776563 105.33782 4.2258438 24.766024 -3016.7128 0 1385700 -3016.7128 -3016.7128 18.583282 11.302432 20.493255 23.954159 -3016.7128 0 1385800 -3016.7128 -3016.7128 -0.89285705 -0.73453966 -0.77262561 -1.1714059 -3016.7128 0 1385900 -3016.7128 -3016.7128 0.40011486 0.55828196 0.4944983 0.14756433 -3016.7128 0 1386000 -3016.7128 -3016.7128 -0.83876188 -0.8604168 -0.33745436 -1.3184145 -3016.7128 0 1386100 -3016.7128 -3016.7128 -0.16808358 0.067966292 -0.31951187 -0.25270517 -3016.7128 0 1386200 -3016.7128 -3016.7128 0.093261174 0.13131728 0.085309929 0.06315631 -3016.7128 0 1386300 -3016.7128 -3016.7128 0.0014073734 0.0024186289 0.019523872 -0.017720381 -3016.7128 0 1386346 -3016.7128 -3016.7128 0.00084674446 0.0012240512 0.0025373659 -0.0012211837 -3016.7128 0 Loop time of 1.84962 on 1 procs for 1004 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.61036392 -3016.71282114 -3016.71282114 Force two-norm initial, final = 21.2797 3.6199e-06 Force max component initial, final = 20.3702 2.41336e-06 Final line search alpha, max atom move = 1 2.41336e-06 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 73.10 Neigh | 0.25066 | 0.25066 | 0.25066 | 0.0 | 13.55 Comm | 0.073107 | 0.073107 | 0.073107 | 0.0 | 3.95 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.06 Other | | 0.1725 | | | 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: 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 = 221 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386346 -3018.1309 -3018.1309 -8034.4767 1663.551 -1198.4527 -24568.528 -3018.1309 0 1386400 -3018.2634 -3018.2634 -683.45558 -1106.0536 -482.19085 -462.12227 -3018.2634 0 1386500 -3018.2676 -3018.2676 -33.68554 -18.945908 -61.952889 -20.157822 -3018.2676 0 1386600 -3018.2677 -3018.2677 2.6054722 -4.1758055 15.521256 -3.5290339 -3018.2677 0 1386700 -3018.2677 -3018.2677 -1.8054763 -2.7819473 -1.5987176 -1.0357641 -3018.2677 0 1386800 -3018.2677 -3018.2677 -1.8172895 -1.4504011 -3.9061997 -0.09526788 -3018.2677 0 1386900 -3018.2677 -3018.2677 0.011793577 -0.048468415 0.003198418 0.080650727 -3018.2677 0 1387000 -3018.2677 -3018.2677 0.001886922 0.0030577992 0.0020871787 0.00051578805 -3018.2677 0 1387100 -3018.2677 -3018.2677 0.0010521355 0.00063935671 0.00087450853 0.0016425412 -3018.2677 0 1387188 -3018.2677 -3018.2677 -5.963081e-07 -7.9886209e-07 1.4234736e-07 -1.1324096e-06 -3018.2677 0 Loop time of 1.57485 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.13090537 -3018.2676825 -3018.2676825 Force two-norm initial, final = 24.4043 1.37426e-09 Force max component initial, final = 23.3667 1.07704e-09 Final line search alpha, max atom move = 1 1.07704e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 71.45 Neigh | 0.24221 | 0.24221 | 0.24221 | 0.0 | 15.38 Comm | 0.062926 | 0.062926 | 0.062926 | 0.0 | 4.00 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.1433 | | | 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: 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 = 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 : 1387188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387188 -3019.8612 -3019.8612 -8801.2237 1578.7464 -1152.4218 -26829.996 -3019.8612 0 1387200 -3019.995 -3019.995 1241.758 1342.5316 292.32314 2090.4193 -3019.995 0 1387300 -3020.0287 -3020.0287 338.08566 -251.65188 644.06282 621.84605 -3020.0287 0 1387400 -3020.0292 -3020.0292 41.975761 -17.3696 19.488777 123.8081 -3020.0292 0 1387500 -3020.0292 -3020.0292 4.4035396 18.282809 1.6513763 -6.7235662 -3020.0292 0 1387600 -3020.0292 -3020.0292 0.27160589 -0.60910339 1.0726766 0.35124444 -3020.0292 0 1387700 -3020.0292 -3020.0292 1.3824941 1.4442962 1.3382399 1.3649463 -3020.0292 0 1387800 -3020.0292 -3020.0292 -0.0088603274 -0.017448226 -0.10621712 0.097084364 -3020.0292 0 1387900 -3020.0292 -3020.0292 -0.00063231047 0.39390551 -0.21459677 -0.18120567 -3020.0292 0 1388000 -3020.0292 -3020.0292 3.1627934e-05 0.0001174305 0.00012813459 -0.00015068129 -3020.0292 0 1388100 -3020.0292 -3020.0292 -9.1751758e-07 -8.8261414e-06 1.6231022e-05 -1.0157434e-05 -3020.0292 0 1388194 -3020.0292 -3020.0292 1.8674099e-07 2.7198945e-07 -1.7242382e-08 3.054759e-07 -3020.0292 0 Loop time of 1.89119 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.86121186 -3020.02924578 -3020.02924578 Force two-norm initial, final = 26.6539 4.04051e-10 Force max component initial, final = 25.5062 2.90414e-10 Final line search alpha, max atom move = 1 2.90414e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.375 | 1.375 | 1.375 | 0.0 | 72.71 Neigh | 0.26852 | 0.26852 | 0.26852 | 0.0 | 14.20 Comm | 0.074056 | 0.074056 | 0.074056 | 0.0 | 3.92 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.02 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.06 Other | | 0.1722 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 241 Dangerous builds = 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 : 1388194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388194 -3021.7439 -3021.7439 -9246.7559 1292.7403 -1082.8443 -27950.164 -3021.7439 0 1388200 -3021.8708 -3021.8708 -3357.6788 -2376.7368 -7170.8271 -525.47258 -3021.8708 0 1388300 -3021.9307 -3021.9307 131.98801 247.07141 45.152127 103.74048 -3021.9307 0 1388400 -3021.9322 -3021.9322 30.75791 52.815661 88.441002 -48.982932 -3021.9322 0 1388500 -3021.9323 -3021.9323 -33.01006 -49.369501 -54.16033 4.4996501 -3021.9323 0 1388600 -3021.9323 -3021.9323 11.415934 -14.969234 20.460234 28.756802 -3021.9323 0 1388700 -3021.9323 -3021.9323 0.17443318 -0.2499603 0.6352374 0.13802245 -3021.9323 0 1388800 -3021.9323 -3021.9323 -0.35768135 -0.53725756 0.053825541 -0.58961204 -3021.9323 0 1388900 -3021.9323 -3021.9323 -0.024139416 0.025334633 -0.041827103 -0.055925776 -3021.9323 0 1389000 -3021.9323 -3021.9323 -8.2307678e-06 -3.7013483e-05 2.4101277e-05 -1.1780098e-05 -3021.9323 0 1389056 -3021.9323 -3021.9323 -3.5429575e-08 -1.4671962e-08 -4.4010265e-09 -8.7215735e-08 -3021.9323 0 Loop time of 1.67263 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 = -3021.74390906 -3021.93225872 -3021.93225872 Force two-norm initial, final = 27.778 1.10335e-10 Force max component initial, final = 26.5583 8.28772e-11 Final line search alpha, max atom move = 1 8.28772e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 67.51 Neigh | 0.33175 | 0.33175 | 0.33175 | 0.0 | 19.83 Comm | 0.068939 | 0.068939 | 0.068939 | 0.0 | 4.12 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.06 Other | | 0.1415 | | | 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: 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 = 294 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 : 1389056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389056 -3023.6652 -3023.6652 -9339.8502 619.44686 -925.10279 -27713.895 -3023.6652 0 1389100 -3023.8415 -3023.8415 183.42158 -2506.5703 1637.5715 1419.2635 -3023.8415 0 1389200 -3023.8519 -3023.8519 -20.860587 -68.086349 50.959119 -45.454531 -3023.8519 0 1389300 -3023.8522 -3023.8522 18.809051 12.962512 38.0609 5.4037426 -3023.8522 0 1389400 -3023.8522 -3023.8522 3.7991034 4.0005938 4.1201021 3.2766143 -3023.8522 0 1389500 -3023.8522 -3023.8522 -0.78464252 0.50936521 -0.4415595 -2.4217333 -3023.8522 0 1389600 -3023.8522 -3023.8522 0.41182291 1.5430944 0.67350373 -0.98112941 -3023.8522 0 1389700 -3023.8522 -3023.8522 0.033562711 -0.087748931 -0.052395475 0.24083254 -3023.8522 0 1389720 -3023.8522 -3023.8522 0.1853102 0.21539397 0.2991968 0.041339834 -3023.8522 0 Loop time of 1.25553 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.66515149 -3023.85224691 -3023.85224691 Force two-norm initial, final = 27.5261 0.000370296 Force max component initial, final = 26.3209 0.000284038 Final line search alpha, max atom move = 1 0.000284038 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84934 | 0.84934 | 0.84934 | 0.0 | 67.65 Neigh | 0.24864 | 0.24864 | 0.24864 | 0.0 | 19.80 Comm | 0.051223 | 0.051223 | 0.051223 | 0.0 | 4.08 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.06 Other | | 0.1055 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1389720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389720 -3025.4394 -3025.4394 -8314.4811 -83.372362 -290.96514 -24569.106 -3025.4394 0 1389800 -3025.5868 -3025.5868 -63.57554 700.59589 96.7346 -988.05711 -3025.5868 0 1389900 -3025.5893 -3025.5893 -14.9394 -42.275732 -43.363904 40.821438 -3025.5893 0 1390000 -3025.5894 -3025.5894 5.4914949 -17.308446 12.563396 21.219535 -3025.5894 0 1390100 -3025.5894 -3025.5894 0.27669703 -1.3509623 -0.082314619 2.263368 -3025.5894 0 1390200 -3025.5894 -3025.5894 -1.2542772 -0.48023956 -0.19074532 -3.0918468 -3025.5894 0 1390300 -3025.5894 -3025.5894 -0.24633636 0.22936244 -0.23803866 -0.73033287 -3025.5894 0 1390400 -3025.5894 -3025.5894 0.3989587 0.081428766 1.2120934 -0.096646074 -3025.5894 0 1390500 -3025.5894 -3025.5894 -0.0088439548 -0.018987561 -0.034458308 0.026914005 -3025.5894 0 1390600 -3025.5894 -3025.5894 -4.2269032e-05 -1.1864224e-05 -3.6519957e-05 -7.8422916e-05 -3025.5894 0 1390649 -3025.5894 -3025.5894 9.4369165e-06 9.8975577e-06 9.3249865e-06 9.0882053e-06 -3025.5894 0 Loop time of 1.81985 on 1 procs for 929 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 = -3025.43940076 -3025.58943602 -3025.58943602 Force two-norm initial, final = 24.4187 1.64021e-08 Force max component initial, final = 23.323 9.39057e-09 Final line search alpha, max atom move = 1 9.39057e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 72.23 Neigh | 0.26534 | 0.26534 | 0.26534 | 0.0 | 14.58 Comm | 0.07109 | 0.07109 | 0.07109 | 0.0 | 3.91 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.06 Other | | 0.1675 | | | 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 = 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 : 1390649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390649 -3026.8006 -3026.8006 -6246.059 -932.4613 465.04572 -18270.761 -3026.8006 0 1390700 -3026.8782 -3026.8782 -948.54501 -1742.0443 244.89285 -1348.4836 -3026.8782 0 1390800 -3026.8824 -3026.8824 72.652703 565.28602 -119.20663 -228.12127 -3026.8824 0 1390900 -3026.8826 -3026.8826 -12.71831 -14.80489 -11.892043 -11.457997 -3026.8826 0 1391000 -3026.8826 -3026.8826 -3.0968889 -2.1551573 -4.0684708 -3.0670385 -3026.8826 0 1391100 -3026.8826 -3026.8826 -6.5786199 -9.3948818 -4.6424456 -5.6985324 -3026.8826 0 1391200 -3026.8826 -3026.8826 -0.2990939 -0.12373501 -0.36648703 -0.40705967 -3026.8826 0 1391300 -3026.8826 -3026.8826 -0.0011877376 0.0098639808 -0.0068615353 -0.0065656584 -3026.8826 0 1391400 -3026.8826 -3026.8826 2.1708881e-07 1.7297797e-05 -1.082257e-05 -5.8239605e-06 -3026.8826 0 1391446 -3026.8826 -3026.8826 -1.163107e-08 -1.5601165e-08 1.2908682e-08 -3.2200727e-08 -3026.8826 0 Loop time of 1.38467 on 1 procs for 797 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 = -3026.80063557 -3026.88260552 -3026.88260552 Force two-norm initial, final = 18.1997 7.40009e-11 Force max component initial, final = 17.3369 3.05571e-11 Final line search alpha, max atom move = 1 3.05571e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99402 | 0.99402 | 0.99402 | 0.0 | 71.79 Neigh | 0.21845 | 0.21845 | 0.21845 | 0.0 | 15.78 Comm | 0.054624 | 0.054624 | 0.054624 | 0.0 | 3.94 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.1166 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 216 Dangerous builds = 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 : 1391446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391446 -3027.4656 -3027.4656 -3088.7913 -2038.7983 1441.7591 -8669.3347 -3027.4656 0 1391500 -3027.4828 -3027.4828 -210.53104 493.1172 -552.97908 -571.73123 -3027.4828 0 1391600 -3027.4834 -3027.4834 -13.312678 -23.415507 -20.835678 4.3131496 -3027.4834 0 1391700 -3027.4834 -3027.4834 7.8179407 18.12599 13.50415 -8.1763177 -3027.4834 0 1391800 -3027.4834 -3027.4834 -0.94893169 -0.76515381 -1.2716139 -0.81002736 -3027.4834 0 1391900 -3027.4834 -3027.4834 0.41341659 -0.41126045 2.5605655 -0.90905528 -3027.4834 0 1392000 -3027.4834 -3027.4834 0.2719721 0.059340157 0.28235898 0.47421715 -3027.4834 0 1392017 -3027.4834 -3027.4834 -0.18529867 -0.42436712 0.038699888 -0.17022878 -3027.4834 0 Loop time of 1.02419 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 = -3027.46562258 -3027.48342692 -3027.48342692 Force two-norm initial, final = 8.94276 0.000562947 Force max component initial, final = 8.22384 0.000402508 Final line search alpha, max atom move = 1 0.000402508 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68613 | 0.68613 | 0.68613 | 0.0 | 66.99 Neigh | 0.21397 | 0.21397 | 0.21397 | 0.0 | 20.89 Comm | 0.04334 | 0.04334 | 0.04334 | 0.0 | 4.23 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.08004 | | | 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: 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 = 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 : 1392017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392017 -3027.2924 -3027.2924 837.85649 -3034.5593 2687.563 2860.5658 -3027.2924 0 1392100 -3027.2945 -3027.2945 -3.0707652 -111.68304 11.94058 90.530161 -3027.2945 0 1392200 -3027.2946 -3027.2946 16.045847 38.837108 2.9964789 6.3039542 -3027.2946 0 1392300 -3027.2946 -3027.2946 0.88830286 -2.7488312 0.88484309 4.5288967 -3027.2946 0 1392400 -3027.2946 -3027.2946 -0.11889788 -0.10736383 0.34974138 -0.59907119 -3027.2946 0 1392401 -3027.2946 -3027.2946 -0.051004265 -1.6057156 0.65492023 0.79778252 -3027.2946 0 Loop time of 0.74438 on 1 procs for 384 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 = -3027.2923523 -3027.29457315 -3027.29457315 Force two-norm initial, final = 4.78894 0.0018314 Force max component initial, final = 2.87822 0.0015232 Final line search alpha, max atom move = 1 0.0015232 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4734 | 0.4734 | 0.4734 | 0.0 | 63.60 Neigh | 0.18209 | 0.18209 | 0.18209 | 0.0 | 24.46 Comm | 0.03149 | 0.03149 | 0.03149 | 0.0 | 4.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.05 Other | | 0.05692 | | | 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: 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 = 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 : 1392401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392401 -3026.3851 -3026.3851 4587.384 -3588.8095 3607.4212 13743.54 -3026.3851 0 1392500 -3026.4255 -3026.4255 -854.74373 -1984.0265 -1050.7227 470.51799 -3026.4255 0 1392600 -3026.4262 -3026.4262 12.408247 27.455327 0.80269325 8.9667207 -3026.4262 0 1392700 -3026.4262 -3026.4262 -14.617386 -13.323459 -14.561722 -15.966976 -3026.4262 0 1392800 -3026.4262 -3026.4262 -16.153086 -16.26445 -11.058533 -21.136275 -3026.4262 0 1392900 -3026.4262 -3026.4262 -0.31633343 -0.17916025 -0.40390334 -0.3659367 -3026.4262 0 1393000 -3026.4262 -3026.4262 -0.040183309 0.027632726 -0.13660512 -0.011577529 -3026.4262 0 1393075 -3026.4262 -3026.4262 0.052829124 0.075923038 0.0205146 0.062049734 -3026.4262 0 Loop time of 1.14659 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.38509826 -3026.426173 -3026.426173 Force two-norm initial, final = 14.4987 0.000108739 Force max component initial, final = 13.036 7.20394e-05 Final line search alpha, max atom move = 1 7.20394e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81794 | 0.81794 | 0.81794 | 0.0 | 71.34 Neigh | 0.18523 | 0.18523 | 0.18523 | 0.0 | 16.16 Comm | 0.045979 | 0.045979 | 0.045979 | 0.0 | 4.01 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.06 Other | | 0.09662 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1393075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393075 -3025.0277 -3025.0277 7294.1599 -3759.1426 4130.88 21510.742 -3025.0277 0 1393100 -3025.1136 -3025.1136 -3103.8958 -3196.1639 -446.53667 -5668.9869 -3025.1136 0 1393200 -3025.1214 -3025.1214 -122.06254 -462.27145 51.952512 44.131324 -3025.1214 0 1393300 -3025.1217 -3025.1217 -19.735699 -68.312194 11.257231 -2.1521344 -3025.1217 0 1393400 -3025.1217 -3025.1217 -0.91887356 -9.6693343 -10.33024 17.242953 -3025.1217 0 1393500 -3025.1217 -3025.1217 6.7264178 3.0996683 13.03661 4.0429749 -3025.1217 0 1393600 -3025.1217 -3025.1217 -1.2960674 -2.5189272 0.17688042 -1.5461554 -3025.1217 0 1393700 -3025.1217 -3025.1217 -1.689198 -1.806011 -2.8139352 -0.44764781 -3025.1217 0 1393800 -3025.1217 -3025.1217 -1.2678781 -1.3247044 -1.2006314 -1.2782985 -3025.1217 0 1393900 -3025.1217 -3025.1217 0.18941251 0.058207762 0.23823576 0.27179402 -3025.1217 0 1394000 -3025.1217 -3025.1217 0.70943126 1.0119319 0.18878636 0.92757553 -3025.1217 0 1394100 -3025.1217 -3025.1217 -0.03640514 0.012890244 -0.036889657 -0.085216008 -3025.1217 0 1394200 -3025.1217 -3025.1217 0.014684806 0.035269853 0.033682288 -0.024897722 -3025.1217 0 1394259 -3025.1217 -3025.1217 -0.0019551132 0.0025648832 -0.005559384 -0.0028708389 -3025.1217 0 Loop time of 1.97542 on 1 procs for 1184 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 = -3025.02774949 -3025.12172188 -3025.12172188 Force two-norm initial, final = 22.0161 1.239e-05 Force max component initial, final = 20.4072 5.27526e-06 Final line search alpha, max atom move = 1 5.27526e-06 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4462 | 1.4462 | 1.4462 | 0.0 | 73.21 Neigh | 0.27818 | 0.27818 | 0.27818 | 0.0 | 14.08 Comm | 0.077855 | 0.077855 | 0.077855 | 0.0 | 3.94 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.06 Other | | 0.1717 | | | 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: 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 = 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 : 1394259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394259 -3023.5148 -3023.5148 8367.2038 -3799.0773 4125.3947 24775.294 -3023.5148 0 1394300 -3023.6314 -3023.6314 303.9021 1213.9904 283.88431 -586.16841 -3023.6314 0 1394400 -3023.6376 -3023.6376 -18.47745 -25.774059 -26.423855 -3.2344351 -3023.6376 0 1394500 -3023.6376 -3023.6376 -102.93046 -42.276586 -175.46894 -91.045856 -3023.6376 0 1394600 -3023.6376 -3023.6376 2.1818946 0.82821206 4.4934017 1.2240701 -3023.6376 0 1394700 -3023.6376 -3023.6376 -0.019853294 -0.57230251 0.39891753 0.1138251 -3023.6376 0 1394800 -3023.6376 -3023.6376 -0.54098863 -0.6250629 -0.34553381 -0.65236917 -3023.6376 0 1394900 -3023.6376 -3023.6376 0.31060811 0.37610911 0.30956234 0.24615288 -3023.6376 0 1395000 -3023.6376 -3023.6376 -0.021136766 -0.064113674 -0.0079068626 0.0086102395 -3023.6376 0 1395100 -3023.6376 -3023.6376 -0.0089797266 -0.051431474 0.013036403 0.011455891 -3023.6376 0 1395200 -3023.6376 -3023.6376 -0.0064379425 -0.0057405006 -0.014743853 0.0011705261 -3023.6376 0 1395300 -3023.6376 -3023.6376 -0.0025249898 -0.0025408219 -0.0053903883 0.00035624086 -3023.6376 0 1395400 -3023.6376 -3023.6376 -0.00021725327 -6.3410728e-05 -0.00030937737 -0.00027897171 -3023.6376 0 1395459 -3023.6376 -3023.6376 6.0119149e-08 2.3599556e-09 1.303489e-07 4.7648592e-08 -3023.6376 0 Loop time of 1.94736 on 1 procs for 1200 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 = -3023.51477705 -3023.63764255 -3023.63764255 Force two-norm initial, final = 25.1936 3.63813e-10 Force max component initial, final = 23.5114 1.23732e-10 Final line search alpha, max atom move = 1 1.23732e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 75.68 Neigh | 0.2203 | 0.2203 | 0.2203 | 0.0 | 11.31 Comm | 0.075789 | 0.075789 | 0.075789 | 0.0 | 3.89 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.06 Other | | 0.176 | | | 9.04 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 216 Dangerous builds = 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 : 1395459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395459 -3022.0385 -3022.0385 8523.4024 -3430.8293 3811.7479 25189.289 -3022.0385 0 1395500 -3022.1559 -3022.1559 -370.69277 -433.79501 -328.75438 -349.52891 -3022.1559 0 1395600 -3022.1625 -3022.1625 25.235687 9.2295528 15.619341 50.858168 -3022.1625 0 1395700 -3022.1625 -3022.1625 -20.693743 -33.418333 1.8429563 -30.505853 -3022.1625 0 1395800 -3022.1626 -3022.1626 -7.920942 -20.999055 6.1314446 -8.8952161 -3022.1626 0 1395900 -3022.1626 -3022.1626 -0.68362976 -2.0486378 4.7314277 -4.7336791 -3022.1626 0 1396000 -3022.1626 -3022.1626 -0.73764291 -3.4772102 5.5022427 -4.2379612 -3022.1626 0 1396100 -3022.1626 -3022.1626 -0.2270749 -0.16158305 -0.39054639 -0.12909525 -3022.1626 0 1396109 -3022.1626 -3022.1626 -0.21240582 -0.07180726 -0.36214441 -0.20326578 -3022.1626 0 Loop time of 1.16938 on 1 procs for 650 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.0385053 -3022.16255378 -3022.16255378 Force two-norm initial, final = 25.4802 0.000401774 Force max component initial, final = 23.9127 0.000343897 Final line search alpha, max atom move = 1 0.000343897 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78682 | 0.78682 | 0.78682 | 0.0 | 67.29 Neigh | 0.23939 | 0.23939 | 0.23939 | 0.0 | 20.47 Comm | 0.048219 | 0.048219 | 0.048219 | 0.0 | 4.12 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.0941 | | | 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: 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 = 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 : 1396109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396109 -3020.7139 -3020.7139 7718.4942 -3231.9469 3272.2369 23115.193 -3020.7139 0 1396200 -3020.8168 -3020.8168 -37.807254 -1353.3297 300.29935 939.60863 -3020.8168 0 1396300 -3020.818 -3020.818 -113.7075 -123.84061 -27.532652 -189.74923 -3020.818 0 1396400 -3020.818 -3020.818 -31.356594 -54.716223 -26.750735 -12.602823 -3020.818 0 1396500 -3020.818 -3020.818 -9.6296112 -3.1198207 -10.604979 -15.164034 -3020.818 0 1396600 -3020.818 -3020.818 0.21906896 0.56829547 -0.46589001 0.55480142 -3020.818 0 1396700 -3020.818 -3020.818 0.21327598 0.19795483 -0.105667 0.54754012 -3020.818 0 1396800 -3020.818 -3020.818 0.0054265415 0.24037264 -0.27775809 0.053665069 -3020.818 0 1396900 -3020.818 -3020.818 -0.00027168236 -4.6377315e-05 -0.00059411455 -0.00017455521 -3020.818 0 1397000 -3020.818 -3020.818 -0.00027203208 3.0407098e-05 -0.00053004975 -0.00031645357 -3020.818 0 1397100 -3020.818 -3020.818 -2.0359409e-06 9.3141751e-07 -4.7145198e-06 -2.3247203e-06 -3020.818 0 1397134 -3020.818 -3020.818 -2.105793e-07 -2.4692729e-06 -1.1462944e-06 2.9838294e-06 -3020.818 0 Loop time of 1.66364 on 1 procs for 1025 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.71393347 -3020.81801364 -3020.81801364 Force two-norm initial, final = 23.3594 3.86447e-09 Force max component initial, final = 21.9519 2.83356e-09 Final line search alpha, max atom move = 1 2.83356e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 75.19 Neigh | 0.2057 | 0.2057 | 0.2057 | 0.0 | 12.36 Comm | 0.063854 | 0.063854 | 0.063854 | 0.0 | 3.84 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.06 Other | | 0.142 | | | 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: 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 = 211 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397134 -3019.5903 -3019.5903 6711.4459 -2547.7141 2741.0307 19941.021 -3019.5903 0 1397200 -3019.6654 -3019.6654 -257.82652 -362.81039 -1271.9202 861.251 -3019.6654 0 1397300 -3019.6676 -3019.6676 13.858411 38.445462 -0.14429355 3.274065 -3019.6676 0 1397400 -3019.6677 -3019.6677 -40.423314 -25.69171 -62.412154 -33.166079 -3019.6677 0 1397500 -3019.6677 -3019.6677 -3.1699869 -1.6265817 -6.2512049 -1.6321741 -3019.6677 0 1397600 -3019.6677 -3019.6677 -0.38911282 4.2602927 -0.91694301 -4.5106881 -3019.6677 0 1397700 -3019.6677 -3019.6677 -0.030948739 -0.0026500097 -0.1557945 0.06559829 -3019.6677 0 1397800 -3019.6677 -3019.6677 0.010924742 0.060643085 0.011834713 -0.039703574 -3019.6677 0 1397900 -3019.6677 -3019.6677 0.00010952337 0.0013306707 -0.00019414316 -0.00080795738 -3019.6677 0 1398000 -3019.6677 -3019.6677 3.8716803e-05 3.4306972e-05 5.5887809e-06 7.6254655e-05 -3019.6677 0 1398046 -3019.6677 -3019.6677 -8.8497347e-06 -1.0602786e-05 -1.046888e-05 -5.4775377e-06 -3019.6677 0 Loop time of 1.55504 on 1 procs for 912 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 = -3019.59030963 -3019.66766517 -3019.66766517 Force two-norm initial, final = 20.1018 1.51082e-08 Force max component initial, final = 18.944 1.00764e-08 Final line search alpha, max atom move = 1 1.00764e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.16 | 1.16 | 1.16 | 0.0 | 74.60 Neigh | 0.20648 | 0.20648 | 0.20648 | 0.0 | 13.28 Comm | 0.058488 | 0.058488 | 0.058488 | 0.0 | 3.76 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1289 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1398046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398046 -3018.6941 -3018.6941 5313.9066 -2183.1885 2111.9401 16012.968 -3018.6941 0 1398100 -3018.7423 -3018.7423 -218.36149 125.2073 88.115203 -868.40699 -3018.7423 0 1398200 -3018.7444 -3018.7444 39.307135 43.141358 125.74851 -50.968461 -3018.7444 0 1398300 -3018.7444 -3018.7444 -7.436958 -6.1465763 -4.6168355 -11.547462 -3018.7444 0 1398400 -3018.7444 -3018.7444 -3.3131865 -8.7729567 -8.3697224 7.2031197 -3018.7444 0 1398500 -3018.7444 -3018.7444 -0.23184176 -0.69374649 -0.010021449 0.0082426649 -3018.7444 0 1398600 -3018.7444 -3018.7444 0.84627866 1.6957837 0.25945238 0.58359995 -3018.7444 0 1398700 -3018.7444 -3018.7444 0.1302037 0.56799725 0.29165221 -0.46903838 -3018.7444 0 1398800 -3018.7444 -3018.7444 0.003759434 -0.028404095 0.014113009 0.025569389 -3018.7444 0 1398900 -3018.7444 -3018.7444 0.0014548132 -0.00040522144 -0.0036596297 0.0084292906 -3018.7444 0 1399000 -3018.7444 -3018.7444 2.8086939e-05 -3.8831088e-05 3.199911e-05 9.1092795e-05 -3018.7444 0 1399100 -3018.7444 -3018.7444 3.1999444e-06 3.8514016e-06 1.6744784e-06 4.0739531e-06 -3018.7444 0 1399200 -3018.7444 -3018.7444 2.2288508e-08 -1.2364679e-07 1.0168735e-07 8.8824963e-08 -3018.7444 0 1399235 -3018.7444 -3018.7444 1.1637524e-07 8.8356063e-08 1.3724351e-07 1.2352614e-07 -3018.7444 0 Loop time of 1.87551 on 1 procs for 1189 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 = -3018.6941161 -3018.74439534 -3018.74439534 Force two-norm initial, final = 16.1435 2.07627e-10 Force max component initial, final = 15.2171 1.30451e-10 Final line search alpha, max atom move = 1 1.30451e-10 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4241 | 1.4241 | 1.4241 | 0.0 | 75.93 Neigh | 0.21219 | 0.21219 | 0.21219 | 0.0 | 11.31 Comm | 0.07211 | 0.07211 | 0.07211 | 0.0 | 3.84 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.06 Other | | 0.1657 | | | 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: 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 = 207 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399235 -3018.0325 -3018.0325 3992.1763 -1545.4827 1580.2501 11941.762 -3018.0325 0 1399300 -3018.0596 -3018.0596 -64.256327 -13.293366 -37.868967 -141.60665 -3018.0596 0 1399400 -3018.0604 -3018.0604 0.74087255 2.9484727 -22.887305 22.16145 -3018.0604 0 1399500 -3018.0604 -3018.0604 15.118569 18.414419 14.672234 12.269052 -3018.0604 0 1399600 -3018.0604 -3018.0604 1.0509851 0.74905017 1.3076137 1.0962914 -3018.0604 0 1399700 -3018.0604 -3018.0604 0.21672727 0.1534545 0.055372173 0.44135512 -3018.0604 0 1399800 -3018.0604 -3018.0604 0.078228715 0.12126719 0.030425128 0.082993827 -3018.0604 0 1399861 -3018.0604 -3018.0604 0.0013864938 2.3929618e-05 -0.0064890401 0.010624592 -3018.0604 0 Loop time of 1.06537 on 1 procs for 626 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 = -3018.03251999 -3018.06043429 -3018.06043429 Force two-norm initial, final = 12.0188 1.23117e-05 Force max component initial, final = 11.3511 1.0099e-05 Final line search alpha, max atom move = 1 1.0099e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73239 | 0.73239 | 0.73239 | 0.0 | 68.74 Neigh | 0.20339 | 0.20339 | 0.20339 | 0.0 | 19.09 Comm | 0.043601 | 0.043601 | 0.043601 | 0.0 | 4.09 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.05 Other | | 0.08527 | | | 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: 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 = 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 : 1399861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399861 -3017.6106 -3017.6106 2415.8628 -1202.939 936.51784 7514.0096 -3017.6106 0 1399900 -3017.6214 -3017.6214 12.603998 1558.5766 -659.39178 -861.37286 -3017.6214 0 1400000 -3017.622 -3017.622 44.735009 110.02749 34.437237 -10.259702 -3017.622 0 1400100 -3017.622 -3017.622 0.57505365 -6.1029057 -0.85367703 8.6817437 -3017.622 0 1400200 -3017.622 -3017.622 0.31712031 30.268102 -2.3837653 -26.932975 -3017.622 0 1400300 -3017.622 -3017.622 -0.010046416 -0.052353686 0.0017378958 0.020476543 -3017.622 0 1400400 -3017.622 -3017.622 0.01021859 0.0423479 -0.021421707 0.009729576 -3017.622 0 1400500 -3017.622 -3017.622 0.0010288748 -0.00065916442 -0.0063754777 0.010121267 -3017.622 0 1400600 -3017.622 -3017.622 -0.00016419405 -0.00019931154 -0.00015184207 -0.00014142855 -3017.622 0 1400700 -3017.622 -3017.622 4.5295074e-08 3.9442873e-08 -1.091774e-08 1.0736009e-07 -3017.622 0 1400749 -3017.622 -3017.622 6.5270812e-08 5.4082155e-08 7.355381e-08 6.8176472e-08 -3017.622 0 Loop time of 1.43075 on 1 procs for 888 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 = -3017.61058336 -3017.62197264 -3017.62197264 Force two-norm initial, final = 7.59133 1.14977e-10 Force max component initial, final = 7.1437 6.99365e-11 Final line search alpha, max atom move = 1 6.99365e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 77.09 Neigh | 0.13995 | 0.13995 | 0.13995 | 0.0 | 9.78 Comm | 0.054717 | 0.054717 | 0.054717 | 0.0 | 3.82 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.132 | | | 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: 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 = 133 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400749 -3017.428 -3017.428 1189.9794 -371.01043 428.55985 3512.3887 -3017.428 0 1400800 -3017.4302 -3017.4302 104.06167 79.295359 162.06182 70.827838 -3017.4302 0 1400900 -3017.4303 -3017.4303 -44.232303 21.276516 -57.116475 -96.85695 -3017.4303 0 1401000 -3017.4303 -3017.4303 5.2645916 7.6466524 5.5873998 2.5597226 -3017.4303 0 1401100 -3017.4303 -3017.4303 0.35027401 0.90124577 -0.56366781 0.71324409 -3017.4303 0 1401200 -3017.4303 -3017.4303 -0.23790943 -0.19143418 -0.24880884 -0.27348528 -3017.4303 0 1401288 -3017.4303 -3017.4303 0.12186463 0.57796496 0.32932916 -0.54170024 -3017.4303 0 Loop time of 0.872369 on 1 procs for 539 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 = -3017.42799352 -3017.43030578 -3017.43030578 Force two-norm initial, final = 3.5089 0.000818964 Force max component initial, final = 3.33969 0.000549583 Final line search alpha, max atom move = 1 0.000549583 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64511 | 0.64511 | 0.64511 | 0.0 | 73.95 Neigh | 0.11613 | 0.11613 | 0.11613 | 0.0 | 13.31 Comm | 0.034542 | 0.034542 | 0.034542 | 0.0 | 3.96 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.07596 | | | 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: 59750 ave 59750 max 59750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59750 Ave neighs/atom = 515.086 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 : 1401288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401288 -3017.4839 -3017.4839 -391.4009 88.91857 -151.8026 -1111.3187 -3017.4839 0 1401300 -3017.4841 -3017.4841 8.7352133 13.040935 -19.666407 32.831113 -3017.4841 0 1401400 -3017.4841 -3017.4841 -31.572771 -42.946785 -41.885648 -9.8858791 -3017.4841 0 1401500 -3017.4841 -3017.4841 0.48072501 1.0649613 0.2225896 0.15462411 -3017.4841 0 1401600 -3017.4841 -3017.4841 -0.17361298 1.7789366 -1.4538067 -0.8459689 -3017.4841 0 1401700 -3017.4841 -3017.4841 0.081042752 0.13045402 0.090505079 0.022169154 -3017.4841 0 1401800 -3017.4841 -3017.4841 -0.069389552 -0.20929986 0.1919501 -0.19081889 -3017.4841 0 1401875 -3017.4841 -3017.4841 -0.0059549206 0.0022422441 0.022286505 -0.042393511 -3017.4841 0 Loop time of 0.892399 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.48392388 -3017.48410757 -3017.48410757 Force two-norm initial, final = 1.09838 5.3388e-05 Force max component initial, final = 1.05674 4.03115e-05 Final line search alpha, max atom move = 1 4.03115e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68608 | 0.68608 | 0.68608 | 0.0 | 76.88 Neigh | 0.088264 | 0.088264 | 0.088264 | 0.0 | 9.89 Comm | 0.034839 | 0.034839 | 0.034839 | 0.0 | 3.90 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.08249 | | | 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: 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 = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401875 -3017.7789 -3017.7789 -1628.3584 777.72056 -631.62854 -5031.1671 -3017.7789 0 1401900 -3017.7835 -3017.7835 0.42019167 61.057113 -154.78472 94.988186 -3017.7835 0 1402000 -3017.7841 -3017.7841 2.9305462 -1.8906057 -14.125064 24.807308 -3017.7841 0 1402100 -3017.7841 -3017.7841 1.8725306 1.5602153 2.1940229 1.8633536 -3017.7841 0 1402200 -3017.7841 -3017.7841 0.20431219 0.37441658 -0.36955204 0.60807202 -3017.7841 0 1402300 -3017.7841 -3017.7841 -0.0036764005 -0.18048667 0.31840848 -0.14895101 -3017.7841 0 1402400 -3017.7841 -3017.7841 0.00053930216 0.00035940687 0.00036405091 0.00089444869 -3017.7841 0 1402410 -3017.7841 -3017.7841 2.7652113e-05 0.00044845378 0.00023572054 -0.00060121797 -3017.7841 0 Loop time of 0.870472 on 1 procs for 535 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.77891145 -3017.78406464 -3017.78406464 Force two-norm initial, final = 5.06773 9.79809e-07 Force max component initial, final = 4.78399 5.71683e-07 Final line search alpha, max atom move = 1 5.71683e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62356 | 0.62356 | 0.62356 | 0.0 | 71.63 Neigh | 0.13591 | 0.13591 | 0.13591 | 0.0 | 15.61 Comm | 0.035574 | 0.035574 | 0.035574 | 0.0 | 4.09 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.07472 | | | 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: 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 = 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 : 1402410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402410 -3018.3124 -3018.3124 -2896.6204 1258.0244 -1111.3097 -8836.5758 -3018.3124 0 1402500 -3018.3289 -3018.3289 6.2095821 72.931066 -99.787299 45.48498 -3018.3289 0 1402600 -3018.3292 -3018.3292 -4.886825 -11.816525 5.8933653 -8.7373152 -3018.3292 0 1402700 -3018.3292 -3018.3292 3.1474431 8.7345576 3.4458793 -2.7381076 -3018.3292 0 1402800 -3018.3292 -3018.3292 -0.49277896 0.1229929 -3.0973009 1.4959711 -3018.3292 0 1402900 -3018.3292 -3018.3292 0.91059536 0.23247373 1.1107423 1.3885701 -3018.3292 0 1403000 -3018.3292 -3018.3292 -0.2797754 -0.21947684 -0.45717899 -0.16267036 -3018.3292 0 1403100 -3018.3292 -3018.3292 -0.073767811 -0.51944353 0.29956454 -0.0014244471 -3018.3292 0 1403200 -3018.3292 -3018.3292 0.01945645 0.028851082 0.0071104599 0.022407809 -3018.3292 0 1403300 -3018.3292 -3018.3292 0.0034415589 0.024726955 -0.018843652 0.0044413742 -3018.3292 0 1403400 -3018.3292 -3018.3292 0.00034806883 0.00091825092 -0.00031960083 0.0004455564 -3018.3292 0 1403500 -3018.3292 -3018.3292 1.8557849e-06 2.9286929e-06 2.5096422e-06 1.2901964e-07 -3018.3292 0 1403600 -3018.3292 -3018.3292 6.2431622e-07 1.3736705e-06 7.0876798e-08 4.2840135e-07 -3018.3292 0 1403653 -3018.3292 -3018.3292 -6.3934045e-08 -1.8698144e-08 -8.4302675e-08 -8.8801316e-08 -3018.3292 0 Loop time of 1.93061 on 1 procs for 1243 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.31242543 -3018.32918004 -3018.32918004 Force two-norm initial, final = 8.90263 1.95321e-10 Force max component initial, final = 8.40173 8.44321e-11 Final line search alpha, max atom move = 1 8.44321e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 76.32 Neigh | 0.20509 | 0.20509 | 0.20509 | 0.0 | 10.62 Comm | 0.075069 | 0.075069 | 0.075069 | 0.0 | 3.89 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.06 Other | | 0.1756 | | | 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: 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 = 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 : 1403653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403653 -3019.0822 -3019.0822 -4206.9319 1589.6298 -1635.8466 -12574.579 -3019.0822 0 1403700 -3019.1153 -3019.1153 -197.01343 381.75444 166.52899 -1139.3237 -3019.1153 0 1403800 -3019.1168 -3019.1168 20.378802 92.136791 -139.79115 108.79076 -3019.1168 0 1403900 -3019.1168 -3019.1168 -15.620405 4.5801388 -18.087809 -33.353545 -3019.1168 0 1404000 -3019.1168 -3019.1168 9.7069134 12.649642 11.070484 5.4006139 -3019.1168 0 1404100 -3019.1168 -3019.1168 0.57029842 1.0051981 0.90232158 -0.19662438 -3019.1168 0 1404200 -3019.1168 -3019.1168 -0.033715359 0.21255704 -0.075717568 -0.23798555 -3019.1168 0 1404214 -3019.1168 -3019.1168 -0.15870191 -0.1382428 -0.09360396 -0.24425898 -3019.1168 0 Loop time of 1.01367 on 1 procs for 561 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 = -3019.082242 -3019.11681555 -3019.11681555 Force two-norm initial, final = 12.6514 0.000357964 Force max component initial, final = 11.954 0.000232206 Final line search alpha, max atom move = 1 0.000232206 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.671 | 0.671 | 0.671 | 0.0 | 66.19 Neigh | 0.21898 | 0.21898 | 0.21898 | 0.0 | 21.60 Comm | 0.042283 | 0.042283 | 0.042283 | 0.0 | 4.17 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.08071 | | | 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: 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 = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404214 -3020.084 -3020.084 -5251.1776 2092.3814 -2009.6656 -15836.249 -3020.084 0 1404300 -3020.1401 -3020.1401 -1310.9624 -1406.2599 -1258.2763 -1268.3512 -3020.1401 0 1404400 -3020.1407 -3020.1407 -3.0152527 5.3142128 -6.2023235 -8.1576474 -3020.1407 0 1404500 -3020.1407 -3020.1407 -12.085272 -9.1903118 -36.999584 9.934081 -3020.1407 0 1404600 -3020.1407 -3020.1407 -0.058781691 -0.076079395 -0.04286129 -0.057404387 -3020.1407 0 1404700 -3020.1407 -3020.1407 -0.0073120992 -0.0020125825 0.059453109 -0.079376824 -3020.1407 0 1404800 -3020.1407 -3020.1407 0.069842361 0.0032105192 -0.11626198 0.32257855 -3020.1407 0 1404900 -3020.1407 -3020.1407 0.09430731 0.19264976 0.1552745 -0.065002329 -3020.1407 0 1405000 -3020.1407 -3020.1407 0.010588909 -0.0063859765 0.021524897 0.016627806 -3020.1407 0 1405100 -3020.1407 -3020.1407 0.0052688728 -0.0030814091 0.0043415094 0.014546518 -3020.1407 0 1405200 -3020.1407 -3020.1407 0.00098218799 0.0012491257 0.00053490483 0.0011625335 -3020.1407 0 1405268 -3020.1407 -3020.1407 0.0015547644 0.0024246783 9.7278424e-05 0.0021423364 -3020.1407 0 Loop time of 1.60108 on 1 procs for 1054 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 = -3020.0840171 -3020.1406971 -3020.1406971 Force two-norm initial, final = 15.952 3.71463e-06 Force max component initial, final = 15.0514 2.30377e-06 Final line search alpha, max atom move = 1 2.30377e-06 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.232 | 1.232 | 1.232 | 0.0 | 76.95 Neigh | 0.16036 | 0.16036 | 0.16036 | 0.0 | 10.02 Comm | 0.061797 | 0.061797 | 0.061797 | 0.0 | 3.86 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.07 Other | | 0.1456 | | | 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: 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 = 160 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405268 -3021.2995 -3021.2995 -6222.5179 2599.3537 -2447.8481 -18819.059 -3021.2995 0 1405300 -3021.3754 -3021.3754 -1745.3433 -2448.2751 -1622.1607 -1165.594 -3021.3754 0 1405400 -3021.3807 -3021.3807 -85.015254 -246.71756 19.069299 -27.3975 -3021.3807 0 1405500 -3021.3808 -3021.3808 -6.9961816 -12.405495 -4.1041924 -4.478857 -3021.3808 0 1405600 -3021.3808 -3021.3808 -2.9834361 -4.7191931 0.4915381 -4.7226533 -3021.3808 0 1405700 -3021.3808 -3021.3808 0.10979581 -3.5329116 0.48544523 3.3768538 -3021.3808 0 1405800 -3021.3808 -3021.3808 -0.10950703 -0.037823334 -0.1368539 -0.15384387 -3021.3808 0 1405900 -3021.3808 -3021.3808 -0.0075673188 -0.023747826 0.016530763 -0.015484893 -3021.3808 0 1406000 -3021.3808 -3021.3808 -7.7544943e-05 -0.0010666579 -0.00055779035 0.0013918134 -3021.3808 0 1406100 -3021.3808 -3021.3808 3.9623582e-07 -4.1894001e-06 6.6889375e-06 -1.31083e-06 -3021.3808 0 1406124 -3021.3808 -3021.3808 5.3813367e-08 4.3441325e-07 -4.088637e-07 1.3589055e-07 -3021.3808 0 Loop time of 1.43601 on 1 procs for 856 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 = -3021.29951829 -3021.38078509 -3021.38078509 Force two-norm initial, final = 18.9762 6.95658e-10 Force max component initial, final = 17.8815 4.12608e-10 Final line search alpha, max atom move = 1 4.12608e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 71.91 Neigh | 0.21791 | 0.21791 | 0.21791 | 0.0 | 15.17 Comm | 0.05809 | 0.05809 | 0.05809 | 0.0 | 4.05 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.07 Other | | 0.1262 | | | 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: 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 = 208 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406124 -3022.6896 -3022.6896 -7018.9859 2903.0065 -2977.1416 -20982.823 -3022.6896 0 1406200 -3022.7907 -3022.7907 -562.27617 -7.081506 -604.16158 -1075.5854 -3022.7907 0 1406300 -3022.793 -3022.793 82.011643 123.25232 80.526345 42.256266 -3022.793 0 1406400 -3022.7931 -3022.7931 -36.449032 -86.494708 22.726619 -45.579005 -3022.7931 0 1406500 -3022.7931 -3022.7931 0.52362259 0.0094422636 -3.8039968 5.3654223 -3022.7931 0 1406600 -3022.7931 -3022.7931 0.68459975 -3.9841395 4.368187 1.6697518 -3022.7931 0 1406700 -3022.7931 -3022.7931 -1.0369977 -0.51996061 -0.75775443 -1.8332782 -3022.7931 0 1406740 -3022.7931 -3022.7931 0.16237349 -0.52464009 -0.40868183 1.4204424 -3022.7931 0 Loop time of 1.13216 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.68959528 -3022.79307662 -3022.79307662 Force two-norm initial, final = 21.1953 0.00152544 Force max component initial, final = 19.931 0.0013493 Final line search alpha, max atom move = 1 0.0013493 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73371 | 0.73371 | 0.73371 | 0.0 | 64.81 Neigh | 0.25946 | 0.25946 | 0.25946 | 0.0 | 22.92 Comm | 0.048105 | 0.048105 | 0.048105 | 0.0 | 4.25 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.09011 | | | 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: 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 = 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 : 1406740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406740 -3024.179 -3024.179 -7448.7666 3038.3278 -3414.9775 -21969.65 -3024.179 0 1406800 -3024.29 -3024.29 -302.46207 -843.52258 -135.54347 71.679844 -3024.29 0 1406900 -3024.2932 -3024.2932 15.015278 133.74072 -47.203418 -41.491468 -3024.2932 0 1407000 -3024.2934 -3024.2934 -9.8032923 -41.66047 -24.189236 36.439829 -3024.2934 0 1407100 -3024.2934 -3024.2934 1.5147855 -12.624016 -3.1111681 20.27954 -3024.2934 0 1407200 -3024.2934 -3024.2934 -1.1062315 -0.57577269 -1.1787348 -1.5641869 -3024.2934 0 1407300 -3024.2934 -3024.2934 0.030438498 -0.33383847 0.40847782 0.016676152 -3024.2934 0 1407400 -3024.2934 -3024.2934 0.018180335 0.010774265 -0.020234239 0.064000977 -3024.2934 0 1407433 -3024.2934 -3024.2934 -0.034874088 0.032370367 -0.031694054 -0.10529858 -3024.2934 0 Loop time of 1.18709 on 1 procs for 693 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 = -3024.17903147 -3024.29336868 -3024.29336868 Force two-norm initial, final = 22.2336 0.000109117 Force max component initial, final = 20.8609 9.99897e-05 Final line search alpha, max atom move = 1 9.99897e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81409 | 0.81409 | 0.81409 | 0.0 | 68.58 Neigh | 0.22497 | 0.22497 | 0.22497 | 0.0 | 18.95 Comm | 0.04934 | 0.04934 | 0.04934 | 0.0 | 4.16 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.09783 | | | 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: 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 = 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 : 1407433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407433 -3025.6268 -3025.6268 -7008.1134 3259.0898 -3566.9504 -20716.48 -3025.6268 0 1407500 -3025.7278 -3025.7278 415.7953 1617.6104 176.58506 -546.80959 -3025.7278 0 1407600 -3025.7305 -3025.7305 0.64409532 6.3942649 4.1890614 -8.6510404 -3025.7305 0 1407700 -3025.7305 -3025.7305 -27.356078 17.096368 -67.422565 -31.742039 -3025.7305 0 1407800 -3025.7305 -3025.7305 2.3089721 8.5283715 12.276184 -13.87764 -3025.7305 0 1407900 -3025.7305 -3025.7305 -14.796321 -1.8643516 -24.938583 -17.586029 -3025.7305 0 1408000 -3025.7305 -3025.7305 0.12424635 0.12659126 0.29339526 -0.047247463 -3025.7305 0 1408100 -3025.7305 -3025.7305 -0.037355748 -0.047952413 -0.0020755349 -0.062039296 -3025.7305 0 1408185 -3025.7305 -3025.7305 -0.0010767409 -0.0030204036 -0.0035088051 0.003298986 -3025.7305 0 Loop time of 1.3322 on 1 procs for 752 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 = -3025.626817 -3025.73054232 -3025.73054232 Force two-norm initial, final = 21.0863 5.46838e-06 Force max component initial, final = 19.6637 3.32966e-06 Final line search alpha, max atom move = 1 3.32966e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87868 | 0.87868 | 0.87868 | 0.0 | 65.96 Neigh | 0.28824 | 0.28824 | 0.28824 | 0.0 | 21.64 Comm | 0.056697 | 0.056697 | 0.056697 | 0.0 | 4.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1077 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1408185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408185 -3026.8165 -3026.8165 -5762.8196 3157.3161 -3527.4311 -16918.344 -3026.8165 0 1408200 -3026.8745 -3026.8745 -2673.7187 -4742.3827 1683.6131 -4962.3863 -3026.8745 0 1408300 -3026.8837 -3026.8837 37.948948 166.75155 -43.295305 -9.6093995 -3026.8837 0 1408400 -3026.8844 -3026.8844 -66.528885 9.8771646 -84.828945 -124.63488 -3026.8844 0 1408500 -3026.8844 -3026.8844 0.47128649 4.8071563 3.0604523 -6.4537492 -3026.8844 0 1408600 -3026.8844 -3026.8844 0.79378088 1.1106063 0.75502572 0.51571063 -3026.8844 0 1408700 -3026.8844 -3026.8844 -0.077527393 0.0019874055 -0.018525011 -0.21604457 -3026.8844 0 1408800 -3026.8844 -3026.8844 0.0013166693 -0.069397224 0.024848719 0.048498513 -3026.8844 0 1408900 -3026.8844 -3026.8844 -0.00015663028 0.00083755996 0.001052157 -0.0023596078 -3026.8844 0 1409000 -3026.8844 -3026.8844 4.3862993e-08 -6.5863054e-07 9.4579452e-07 -1.55575e-07 -3026.8844 0 1409014 -3026.8844 -3026.8844 5.1946199e-08 -1.2781227e-06 4.3659626e-07 9.9736506e-07 -3026.8844 0 Loop time of 1.32838 on 1 procs for 829 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 = -3026.81647114 -3026.88437551 -3026.88437551 Force two-norm initial, final = 17.3873 2.21464e-09 Force max component initial, final = 16.0531 1.21223e-09 Final line search alpha, max atom move = 1 1.21223e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96663 | 0.96663 | 0.96663 | 0.0 | 72.77 Neigh | 0.1899 | 0.1899 | 0.1899 | 0.0 | 14.30 Comm | 0.05377 | 0.05377 | 0.05377 | 0.0 | 4.05 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.117 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 198 Dangerous builds = 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 : 1409014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409014 -3027.4716 -3027.4716 -3045.0953 3031.6327 -3141.8174 -9025.1013 -3027.4716 0 1409100 -3027.4907 -3027.4907 -182.79763 108.14427 -186.64213 -469.89503 -3027.4907 0 1409200 -3027.4912 -3027.4912 -36.351101 -40.804866 -48.45515 -19.793289 -3027.4912 0 1409300 -3027.4912 -3027.4912 -0.23920555 -22.919597 -8.5533588 30.755339 -3027.4912 0 1409400 -3027.4912 -3027.4912 -0.12077278 -3.8496058 1.9970005 1.490287 -3027.4912 0 1409500 -3027.4912 -3027.4912 0.31934062 -0.22942591 0.92751227 0.2599355 -3027.4912 0 1409600 -3027.4912 -3027.4912 0.18457417 0.39452978 0.07713042 0.082062327 -3027.4912 0 1409700 -3027.4912 -3027.4912 0.083099939 0.29663658 -0.097972439 0.050635679 -3027.4912 0 1409800 -3027.4912 -3027.4912 0.0077360522 -0.032549474 0.070029889 -0.014272259 -3027.4912 0 1409900 -3027.4912 -3027.4912 0.00026057628 7.0166877e-05 0.0004989876 0.00021257436 -3027.4912 0 1410000 -3027.4912 -3027.4912 0.00057082989 0.00061152111 0.00059293586 0.00050803269 -3027.4912 0 1410100 -3027.4912 -3027.4912 1.1440702e-07 -2.4854061e-08 2.9772092e-06 -2.6091341e-06 -3027.4912 0 1410200 -3027.4912 -3027.4912 5.5410607e-08 1.0150997e-07 -1.1920744e-08 7.6642601e-08 -3027.4912 0 1410218 -3027.4912 -3027.4912 3.4277259e-08 1.1135529e-07 -1.1535622e-08 3.0121102e-09 -3027.4912 0 Loop time of 1.82399 on 1 procs for 1204 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 = -3027.47158371 -3027.49119961 -3027.49119961 Force two-norm initial, final = 9.88378 1.19496e-10 Force max component initial, final = 8.56127 1.05603e-10 Final line search alpha, max atom move = 1 1.05603e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 76.77 Neigh | 0.18467 | 0.18467 | 0.18467 | 0.0 | 10.12 Comm | 0.071181 | 0.071181 | 0.071181 | 0.0 | 3.90 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.06 Other | | 0.1664 | | | 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: 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 = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410218 -3027.3462 -3027.3462 751.18647 2659.176 -2392.7428 1987.1262 -3027.3462 0 1410300 -3027.3473 -3027.3473 28.584487 33.746106 -28.725398 80.732754 -3027.3473 0 1410400 -3027.3473 -3027.3473 -1.4468671 -1.5087982 -2.6184183 -0.21338489 -3027.3473 0 1410500 -3027.3473 -3027.3473 -0.7283224 -0.68281124 -0.10854696 -1.393609 -3027.3473 0 1410600 -3027.3473 -3027.3473 0.037505515 -0.077724503 0.14207478 0.048166271 -3027.3473 0 1410700 -3027.3473 -3027.3473 0.0065094236 0.0014866676 0.0070952756 0.010946328 -3027.3473 0 1410800 -3027.3473 -3027.3473 -4.973907e-05 8.4142606e-05 -3.2426758e-05 -0.00020093306 -3027.3473 0 1410900 -3027.3473 -3027.3473 -5.9440712e-06 -4.14964e-06 -7.2696425e-06 -6.4129311e-06 -3027.3473 0 1410921 -3027.3473 -3027.3473 -2.863647e-07 5.6765703e-07 -4.6749481e-07 -9.5925634e-07 -3027.3473 0 Loop time of 1.06916 on 1 procs for 703 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 = -3027.34623979 -3027.3472835 -3027.3472835 Force two-norm initial, final = 3.92625 2.22532e-09 Force max component initial, final = 2.52217 9.09831e-10 Final line search alpha, max atom move = 1 9.09831e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81143 | 0.81143 | 0.81143 | 0.0 | 75.89 Neigh | 0.11913 | 0.11913 | 0.11913 | 0.0 | 11.14 Comm | 0.042066 | 0.042066 | 0.042066 | 0.0 | 3.93 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.09564 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 126 Dangerous builds = 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 : 1410921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410921 -3026.3849 -3026.3849 4988.3569 1816.5506 -1095.8523 14244.372 -3026.3849 0 1411000 -3026.4273 -3026.4273 132.44487 -175.38838 422.37038 150.35261 -3026.4273 0 1411100 -3026.4287 -3026.4287 102.73077 201.31094 -34.348911 141.23029 -3026.4287 0 1411200 -3026.4287 -3026.4287 -11.931777 -43.399434 -57.191055 64.795159 -3026.4287 0 1411300 -3026.4287 -3026.4287 -1.0840324 -2.2566214 -1.2955356 0.30005988 -3026.4287 0 1411400 -3026.4287 -3026.4287 -0.79482722 -0.60428015 2.2492391 -4.0294406 -3026.4287 0 1411477 -3026.4287 -3026.4287 -0.085612171 0.24886672 -0.19081369 -0.31488954 -3026.4287 0 Loop time of 1.05663 on 1 procs for 556 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 = -3026.38492136 -3026.42873549 -3026.42873549 Force two-norm initial, final = 14.3135 0.000517209 Force max component initial, final = 13.5109 0.000298661 Final line search alpha, max atom move = 1 0.000298661 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69282 | 0.69282 | 0.69282 | 0.0 | 65.57 Neigh | 0.22512 | 0.22512 | 0.22512 | 0.0 | 21.31 Comm | 0.054902 | 0.054902 | 0.054902 | 0.0 | 5.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.08311 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1411477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411477 -3024.7846 -3024.7846 8628.6214 943.37838 82.819298 24859.666 -3024.7846 0 1411500 -3024.8972 -3024.8972 -252.86989 -302.08686 115.99327 -572.5161 -3024.8972 0 1411600 -3024.9098 -3024.9098 -43.143736 -359.44399 113.36601 116.64677 -3024.9098 0 1411700 -3024.9102 -3024.9102 27.970029 64.670841 55.008884 -35.769638 -3024.9102 0 1411800 -3024.9103 -3024.9103 -0.99788371 -9.1906135 -13.392924 19.589887 -3024.9103 0 1411889 -3024.9103 -3024.9103 -0.042768314 -1.5296705 1.1804114 0.22095416 -3024.9103 0 Loop time of 0.774047 on 1 procs for 412 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.78462941 -3024.91028867 -3024.91028867 Force two-norm initial, final = 24.7319 0.0021502 Force max component initial, final = 23.5846 0.00145187 Final line search alpha, max atom move = 1 0.00145187 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48661 | 0.48661 | 0.48661 | 0.0 | 62.87 Neigh | 0.19366 | 0.19366 | 0.19366 | 0.0 | 25.02 Comm | 0.033483 | 0.033483 | 0.033483 | 0.0 | 4.33 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.05979 | | | 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: 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 = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411889 -3022.8705 -3022.8705 10550.024 -508.42406 818.506 31339.991 -3022.8705 0 1411900 -3023.0262 -3023.0262 -1535.6282 -538.3841 -2057.4072 -2011.0931 -3023.0262 0 1412000 -3023.0609 -3023.0609 -487.75359 -665.27249 -439.79719 -358.19109 -3023.0609 0 1412100 -3023.0626 -3023.0626 -41.307606 10.144529 -61.550712 -72.516636 -3023.0626 0 1412200 -3023.0627 -3023.0627 -4.7597064 0.37716462 -6.3429853 -8.3132984 -3023.0627 0 1412300 -3023.0627 -3023.0627 17.468223 68.15288 18.315519 -34.06373 -3023.0627 0 1412400 -3023.0627 -3023.0627 2.1363368 1.2451203 1.5607898 3.6031004 -3023.0627 0 1412500 -3023.0627 -3023.0627 -0.017146312 0.11431766 -0.2233888 0.057632198 -3023.0627 0 1412600 -3023.0627 -3023.0627 0.027851533 0.0013813061 -0.016308323 0.098481616 -3023.0627 0 1412700 -3023.0627 -3023.0627 1.3491998e-05 0.00046438064 0.00024150267 -0.00066540731 -3023.0627 0 1412800 -3023.0627 -3023.0627 -1.9852176e-06 2.3707849e-07 -2.48837e-06 -3.7043614e-06 -3023.0627 0 1412843 -3023.0627 -3023.0627 -3.3768134e-07 5.7840388e-07 -3.4395645e-07 -1.2474914e-06 -3023.0627 0 Loop time of 1.56805 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 = -3022.87047881 -3023.0626736 -3023.0626736 Force two-norm initial, final = 31.1671 1.35736e-09 Force max component initial, final = 29.7431 1.18383e-09 Final line search alpha, max atom move = 1 1.18383e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 70.53 Neigh | 0.26275 | 0.26275 | 0.26275 | 0.0 | 16.76 Comm | 0.064985 | 0.064985 | 0.064985 | 0.0 | 4.14 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.1332 | | | 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: 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 = 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 : 1412843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412843 -3020.9077 -3020.9077 11468.827 -1032.1633 1265.0281 34173.615 -3020.9077 0 1412900 -3021.117 -3021.117 -542.00529 752.99161 -770.44944 -1608.558 -3021.117 0 1413000 -3021.1269 -3021.1269 45.230361 7.641938 58.695536 69.353608 -3021.1269 0 1413100 -3021.1272 -3021.1272 -27.799472 22.607519 -50.74189 -55.264046 -3021.1272 0 1413200 -3021.1272 -3021.1272 12.399116 10.055984 21.94833 5.1930325 -3021.1272 0 1413300 -3021.1273 -3021.1273 -1.6569101 7.3551556 -19.674533 7.3486469 -3021.1273 0 1413400 -3021.1273 -3021.1273 -0.25722476 1.4964771 -0.8851477 -1.3830037 -3021.1273 0 1413500 -3021.1273 -3021.1273 -0.32544486 -0.63892425 -0.20442475 -0.13298558 -3021.1273 0 1413600 -3021.1273 -3021.1273 0.011794862 0.054420858 0.33010781 -0.34914408 -3021.1273 0 1413640 -3021.1273 -3021.1273 0.031873191 -0.044920281 -0.046237016 0.18677687 -3021.1273 0 Loop time of 1.38869 on 1 procs for 797 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 = -3020.90773286 -3021.1272537 -3021.1272537 Force two-norm initial, final = 33.9626 0.00019122 Force max component initial, final = 32.4467 0.000177327 Final line search alpha, max atom move = 1 0.000177327 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92043 | 0.92043 | 0.92043 | 0.0 | 66.28 Neigh | 0.29646 | 0.29646 | 0.29646 | 0.0 | 21.35 Comm | 0.058851 | 0.058851 | 0.058851 | 0.0 | 4.24 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1119 | | | 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: 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 = 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 : 1413640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413640 -3019.0607 -3019.0607 11045.765 -1737.3799 1404.4885 33470.188 -3019.0607 0 1413700 -3019.2603 -3019.2603 -332.63637 -738.23069 -787.83197 528.15356 -3019.2603 0 1413800 -3019.2686 -3019.2686 -43.523931 -65.885592 -27.040908 -37.645292 -3019.2686 0 1413900 -3019.2687 -3019.2687 10.775736 -11.170167 48.84395 -5.3465765 -3019.2687 0 1414000 -3019.2687 -3019.2687 8.8166653 -7.1367351 -20.75749 54.344221 -3019.2687 0 1414100 -3019.2687 -3019.2687 1.1528581 28.006184 -13.728039 -10.819571 -3019.2687 0 1414200 -3019.2687 -3019.2687 -0.13629629 -0.80151785 -0.91438725 1.3070162 -3019.2687 0 1414300 -3019.2687 -3019.2687 0.16014227 0.3356852 0.15629589 -0.011554274 -3019.2687 0 1414400 -3019.2687 -3019.2687 -0.00062544883 0.0015086234 -0.0018026619 -0.001582308 -3019.2687 0 1414500 -3019.2687 -3019.2687 -2.4448504e-05 -0.00044813513 -6.4440375e-05 0.00043922999 -3019.2687 0 1414588 -3019.2687 -3019.2687 -4.8254108e-07 -9.8232196e-07 -7.1290791e-07 2.4760662e-07 -3019.2687 0 Loop time of 1.63813 on 1 procs for 948 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 = -3019.06072515 -3019.2686697 -3019.2686697 Force two-norm initial, final = 33.2815 3.66881e-09 Force max component initial, final = 31.7944 9.33696e-10 Final line search alpha, max atom move = 1 9.33696e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 69.47 Neigh | 0.29312 | 0.29312 | 0.29312 | 0.0 | 17.89 Comm | 0.067477 | 0.067477 | 0.067477 | 0.0 | 4.12 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.06 Other | | 0.1383 | | | 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: 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 = 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 : 1414588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414588 -3020.0104 -3020.0104 -4057.1944 -883.73653 972.39607 -12260.243 -3020.0104 0 1414600 -3020.0371 -3020.0371 -755.10686 -650.21418 -351.50448 -1263.6019 -3020.0371 0 1414700 -3020.0435 -3020.0435 -684.79522 -681.98252 -1775.249 402.84582 -3020.0435 0 1414800 -3020.0437 -3020.0437 84.194504 89.653045 109.60807 53.322402 -3020.0437 0 1414900 -3020.0437 -3020.0437 -26.149529 -39.93155 -17.087767 -21.429268 -3020.0437 0 1415000 -3020.0437 -3020.0437 1.1610251 2.9949675 -0.26701886 0.75512665 -3020.0437 0 1415100 -3020.0437 -3020.0437 0.42794607 0.4727846 0.38748741 0.4235662 -3020.0437 0 1415200 -3020.0437 -3020.0437 -0.51878976 -0.20033958 -0.6254304 -0.7305993 -3020.0437 0 1415300 -3020.0437 -3020.0437 -0.0045597997 0.0021284089 -0.052012505 0.036204696 -3020.0437 0 1415400 -3020.0437 -3020.0437 -0.036367885 0.023443479 -0.087670608 -0.044876525 -3020.0437 0 1415500 -3020.0437 -3020.0437 0.11856201 0.087497005 0.21316661 0.055022421 -3020.0437 0 1415600 -3020.0437 -3020.0437 0.090673064 0.091025569 0.10612143 0.07487219 -3020.0437 0 1415700 -3020.0437 -3020.0437 0.0028213339 0.0047280322 0.0029806528 0.00075531669 -3020.0437 0 1415742 -3020.0437 -3020.0437 -0.00026591549 -0.0022712799 -0.0042140379 0.0056875713 -3020.0437 0 Loop time of 1.80966 on 1 procs for 1154 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 = -3020.01037746 -3020.04368777 -3020.04368777 Force two-norm initial, final = 12.2236 8.10868e-06 Force max component initial, final = 11.6521 5.40554e-06 Final line search alpha, max atom move = 1 5.40554e-06 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 74.87 Neigh | 0.22067 | 0.22067 | 0.22067 | 0.0 | 12.19 Comm | 0.071275 | 0.071275 | 0.071275 | 0.0 | 3.94 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.06 Other | | 0.1614 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 220 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415742 -3018.2025 -3018.2025 10040.691 -2179.9459 1720.1767 30581.841 -3018.2025 0 1415800 -3018.3687 -3018.3687 -2129.7279 -1328.8192 -2578.1252 -2482.2393 -3018.3687 0 1415900 -3018.3736 -3018.3736 -5.1546078 144.15235 49.521297 -209.13747 -3018.3736 0 1416000 -3018.3737 -3018.3737 6.381676 1.6709562 30.230978 -12.756907 -3018.3737 0 1416100 -3018.3738 -3018.3738 34.02354 -8.0296985 76.112498 33.987821 -3018.3738 0 1416200 -3018.3738 -3018.3738 0.095826748 -0.19517754 0.38299623 0.099661553 -3018.3738 0 1416300 -3018.3738 -3018.3738 -1.6389161 -0.67181403 -1.4524696 -2.7924646 -3018.3738 0 1416400 -3018.3738 -3018.3738 -0.064174741 -0.092256685 -0.01486818 -0.085399358 -3018.3738 0 1416500 -3018.3738 -3018.3738 0.0013064877 -0.009783605 0.0061796009 0.0075234672 -3018.3738 0 1416600 -3018.3738 -3018.3738 0.00012821829 -0.00020255625 -0.00016783618 0.00075504729 -3018.3738 0 1416700 -3018.3738 -3018.3738 0.00013691656 -1.7375343e-05 0.00052135267 -9.3227634e-05 -3018.3738 0 1416800 -3018.3738 -3018.3738 1.966765e-06 3.1385076e-06 1.0148089e-05 -7.3863016e-06 -3018.3738 0 1416900 -3018.3738 -3018.3738 6.9056568e-07 7.3685527e-07 4.3733913e-07 8.9750263e-07 -3018.3738 0 1416918 -3018.3738 -3018.3738 6.9366542e-07 4.500602e-07 8.8589355e-07 7.4504253e-07 -3018.3738 0 Loop time of 1.90696 on 1 procs for 1176 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 = -3018.20254514 -3018.37377005 -3018.37377005 Force two-norm initial, final = 30.4256 1.18709e-09 Force max component initial, final = 29.0588 8.42114e-10 Final line search alpha, max atom move = 1 8.42114e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3843 | 1.3843 | 1.3843 | 0.0 | 72.59 Neigh | 0.27867 | 0.27867 | 0.27867 | 0.0 | 14.61 Comm | 0.076348 | 0.076348 | 0.076348 | 0.0 | 4.00 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.02 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.06 Other | | 0.1662 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 271 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416918 -3016.7772 -3016.7772 8706.2988 -2249.4395 1607.7371 26760.599 -3016.7772 0 1417000 -3016.9096 -3016.9096 -377.91813 529.93485 -1132.9436 -530.74568 -3016.9096 0 1417100 -3016.9112 -3016.9112 22.208004 24.417378 18.927968 23.278668 -3016.9112 0 1417200 -3016.9112 -3016.9112 5.9686614 7.1278902 -0.40755731 11.185651 -3016.9112 0 1417300 -3016.9112 -3016.9112 1.3811594 -16.33187 -3.2568898 23.732238 -3016.9112 0 1417400 -3016.9112 -3016.9112 -6.8188828 -11.290473 -5.193791 -3.9723842 -3016.9112 0 1417500 -3016.9112 -3016.9112 -1.7854098 -3.2946122 -2.0219707 -0.039646485 -3016.9112 0 1417600 -3016.9112 -3016.9112 -0.12202808 0.065607895 -0.2695425 -0.16214963 -3016.9112 0 1417676 -3016.9112 -3016.9112 -0.0020222419 -0.0017926001 -0.0020517942 -0.0022223313 -3016.9112 0 Loop time of 1.2714 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.77723935 -3016.91121603 -3016.91121603 Force two-norm initial, final = 26.6681 3.90082e-06 Force max component initial, final = 25.4395 2.11259e-06 Final line search alpha, max atom move = 1 2.11259e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8654 | 0.8654 | 0.8654 | 0.0 | 68.07 Neigh | 0.25125 | 0.25125 | 0.25125 | 0.0 | 19.76 Comm | 0.052651 | 0.052651 | 0.052651 | 0.0 | 4.14 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1012 | | | 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: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 261 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 : 1417676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417676 -3015.5852 -3015.5852 7397.6173 -2117.9009 1334.1719 22976.581 -3015.5852 0 1417700 -3015.6723 -3015.6723 -432.44753 -739.45346 -133.68864 -424.20049 -3015.6723 0 1417800 -3015.6821 -3015.6821 21.323373 53.351761 16.063429 -5.4450708 -3015.6821 0 1417900 -3015.6826 -3015.6826 9.1549106 -14.427187 25.160211 16.731708 -3015.6826 0 1418000 -3015.6826 -3015.6826 0.36129142 9.9049234 -16.318596 7.4975467 -3015.6826 0 1418100 -3015.6826 -3015.6826 4.743209 2.6180858 5.1415103 6.4700309 -3015.6826 0 1418200 -3015.6826 -3015.6826 -0.9411036 -1.2850825 0.38502445 -1.9232528 -3015.6826 0 1418276 -3015.6826 -3015.6826 -0.73726485 -0.75799176 -1.6850357 0.2312329 -3015.6826 0 Loop time of 1.0414 on 1 procs for 600 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 = -3015.58522935 -3015.682608 -3015.682608 Force two-norm initial, final = 22.879 0.00183818 Force max component initial, final = 21.8513 0.00160303 Final line search alpha, max atom move = 1 0.00160303 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69517 | 0.69517 | 0.69517 | 0.0 | 66.75 Neigh | 0.21964 | 0.21964 | 0.21964 | 0.0 | 21.09 Comm | 0.04386 | 0.04386 | 0.04386 | 0.0 | 4.21 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.05 Other | | 0.08205 | | | 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: 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 = 225 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418276 -3014.6284 -3014.6284 5878.2844 -1799.6938 1042.9327 18391.614 -3014.6284 0 1418300 -3014.6855 -3014.6855 -401.90763 -687.02635 -123.76224 -394.93429 -3014.6855 0 1418400 -3014.6921 -3014.6921 133.8084 89.579582 309.91357 1.9320348 -3014.6921 0 1418500 -3014.6922 -3014.6922 -3.7756964 -1.7183279 -0.78423835 -8.824523 -3014.6922 0 1418600 -3014.6923 -3014.6923 19.34235 37.304796 3.2865867 17.435669 -3014.6923 0 1418700 -3014.6923 -3014.6923 -0.93334465 -3.1997901 -3.1617037 3.5614598 -3014.6923 0 1418800 -3014.6923 -3014.6923 0.23732643 0.55353443 0.63960447 -0.48115962 -3014.6923 0 1418900 -3014.6923 -3014.6923 0.014380265 0.021226578 0.013166951 0.0087472647 -3014.6923 0 1418992 -3014.6923 -3014.6923 0.0031871456 -0.0067940507 0.013828977 0.0025265103 -3014.6923 0 Loop time of 1.23452 on 1 procs for 716 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 = -3014.62835378 -3014.69225756 -3014.69225756 Force two-norm initial, final = 18.3276 1.52699e-05 Force max component initial, final = 17.4972 1.316e-05 Final line search alpha, max atom move = 1 1.316e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83622 | 0.83622 | 0.83622 | 0.0 | 67.74 Neigh | 0.24663 | 0.24663 | 0.24663 | 0.0 | 19.98 Comm | 0.051127 | 0.051127 | 0.051127 | 0.0 | 4.14 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.09967 | | | 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: 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 = 256 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 : 1418992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418992 -3013.9022 -3013.9022 4444.8045 -1407.1722 766.64612 13974.94 -3013.9022 0 1419000 -3013.927 -3013.927 -3208.8397 -2853.4728 -6241.2835 -531.76288 -3013.927 0 1419100 -3013.9389 -3013.9389 -597.9798 -434.6235 195.26115 -1554.5771 -3013.9389 0 1419200 -3013.9395 -3013.9395 8.5915186 6.9774092 5.4069448 13.390202 -3013.9395 0 1419300 -3013.9395 -3013.9395 0.040996706 0.69376164 0.098619182 -0.6693907 -3013.9395 0 1419383 -3013.9395 -3013.9395 -0.042751677 0.39111011 0.046505819 -0.56587096 -3013.9395 0 Loop time of 0.724778 on 1 procs for 391 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 = -3013.90216214 -3013.93950376 -3013.93950376 Force two-norm initial, final = 13.9248 0.000662701 Force max component initial, final = 13.2993 0.00053851 Final line search alpha, max atom move = 1 0.00053851 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46996 | 0.46996 | 0.46996 | 0.0 | 64.84 Neigh | 0.16561 | 0.16561 | 0.16561 | 0.0 | 22.85 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 4.26 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.05 Other | | 0.05784 | | | 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: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419383 -3013.4026 -3013.4026 2966.1637 -1186.0902 520.8264 9563.7549 -3013.4026 0 1419400 -3013.418 -3013.418 -125.7707 -93.587235 -88.433557 -195.29129 -3013.418 0 1419500 -3013.4204 -3013.4204 15.822939 -9.0726983 -69.238989 125.7805 -3013.4204 0 1419600 -3013.4204 -3013.4204 -2.7816384 -1.7991419 -11.161044 4.6152704 -3013.4204 0 1419700 -3013.4204 -3013.4204 0.88202754 2.7887422 -1.0185234 0.8758638 -3013.4204 0 1419800 -3013.4204 -3013.4204 -1.7515712 -1.85396 -2.6337361 -0.76701748 -3013.4204 0 1419900 -3013.4204 -3013.4204 -0.049613082 -0.018625041 -0.0091389495 -0.12107526 -3013.4204 0 1420000 -3013.4204 -3013.4204 -0.0054164936 -0.0037303221 -0.0027008016 -0.0098183572 -3013.4204 0 1420100 -3013.4204 -3013.4204 -0.00010269225 -0.00011218025 -9.8680086e-05 -9.7216411e-05 -3013.4204 0 1420200 -3013.4204 -3013.4204 -3.2693847e-08 -3.5370453e-08 -5.0312531e-08 -1.2398557e-08 -3013.4204 0 1420209 -3013.4204 -3013.4204 2.4919049e-08 3.6514515e-08 6.7778059e-09 3.1464827e-08 -3013.4204 0 Loop time of 1.34273 on 1 procs for 826 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 = -3013.40263775 -3013.42044068 -3013.42044068 Force two-norm initial, final = 9.55209 6.32872e-11 Force max component initial, final = 9.10344 3.47631e-11 Final line search alpha, max atom move = 1 3.47631e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99279 | 0.99279 | 0.99279 | 0.0 | 73.94 Neigh | 0.17473 | 0.17473 | 0.17473 | 0.0 | 13.01 Comm | 0.053193 | 0.053193 | 0.053193 | 0.0 | 3.96 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.121 | | | 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: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420209 -3013.1251 -3013.1251 1814.1808 -391.39777 354.0906 5479.8495 -3013.1251 0 1420300 -3013.1308 -3013.1308 37.523321 32.353829 153.26493 -73.0488 -3013.1308 0 1420400 -3013.1308 -3013.1308 -6.5037549 -7.036441 14.732746 -27.20757 -3013.1308 0 1420500 -3013.1308 -3013.1308 3.284118 6.3981601 2.2840969 1.1700969 -3013.1308 0 1420600 -3013.1308 -3013.1308 7.0363099 10.137982 4.6203451 6.3506023 -3013.1308 0 1420700 -3013.1308 -3013.1308 1.3825077 1.1978222 1.054829 1.8948718 -3013.1308 0 1420800 -3013.1308 -3013.1308 -0.11606269 -0.0069691374 0.0492454 -0.39046434 -3013.1308 0 1420900 -3013.1308 -3013.1308 -0.06321096 -0.14749044 -0.34442186 0.30227943 -3013.1308 0 1421000 -3013.1308 -3013.1308 -0.15941856 -0.32348414 -0.29577138 0.14099985 -3013.1308 0 1421100 -3013.1308 -3013.1308 -1.5053541e-05 -0.00064219529 0.00032198005 0.00027505462 -3013.1308 0 1421200 -3013.1308 -3013.1308 1.9302375e-05 1.8320191e-05 2.3015349e-05 1.6571584e-05 -3013.1308 0 1421266 -3013.1308 -3013.1308 6.6977031e-06 6.7931651e-06 7.2121106e-06 6.0878336e-06 -3013.1308 0 Loop time of 1.9081 on 1 procs for 1057 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 = -3013.12507304 -3013.13080434 -3013.13080434 Force two-norm initial, final = 5.43959 1.16507e-08 Force max component initial, final = 5.21692 6.86667e-09 Final line search alpha, max atom move = 1 6.86667e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5075 | 1.5075 | 1.5075 | 0.0 | 79.01 Neigh | 0.16824 | 0.16824 | 0.16824 | 0.0 | 8.82 Comm | 0.07396 | 0.07396 | 0.07396 | 0.0 | 3.88 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.1571 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 171 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421266 -3013.0669 -3013.0669 317.15723 -149.92952 44.49659 1056.9046 -3013.0669 0 1421300 -3013.0672 -3013.0672 -143.79757 -94.452135 -183.48861 -153.45196 -3013.0672 0 1421400 -3013.0672 -3013.0672 3.7904499 24.156993 -26.863139 14.077496 -3013.0672 0 1421500 -3013.0672 -3013.0672 -0.49894235 7.9734648 -0.51684137 -8.9534505 -3013.0672 0 1421600 -3013.0672 -3013.0672 1.3656502 -0.18861002 2.3549812 1.9305794 -3013.0672 0 1421700 -3013.0672 -3013.0672 0.21401699 0.71429151 0.35601205 -0.4282526 -3013.0672 0 1421800 -3013.0672 -3013.0672 -0.006015447 -0.0070088629 -0.0070974897 -0.0039399885 -3013.0672 0 1421900 -3013.0672 -3013.0672 -0.0010394615 -0.00033682981 -0.0026541006 -0.00012745397 -3013.0672 0 1421910 -3013.0672 -3013.0672 0.0017984159 0.0019373797 0.0022757995 0.0011820684 -3013.0672 0 Loop time of 1.03848 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.066933 -3013.06719013 -3013.06719013 Force two-norm initial, final = 1.065 3.09139e-06 Force max component initial, final = 1.00629 2.16685e-06 Final line search alpha, max atom move = 1 2.16685e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81706 | 0.81706 | 0.81706 | 0.0 | 78.68 Neigh | 0.081205 | 0.081205 | 0.081205 | 0.0 | 7.82 Comm | 0.039058 | 0.039058 | 0.039058 | 0.0 | 3.76 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.06 Other | | 0.1003 | | | 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: 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 = 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 : 1421910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421910 -3013.2287 -3013.2287 -837.5001 414.37841 -105.25961 -2821.6191 -3013.2287 0 1422000 -3013.2303 -3013.2303 -50.840265 4.2237328 -92.768529 -63.976 -3013.2303 0 1422100 -3013.2303 -3013.2303 1.222544 1.4729451 1.5493971 0.64528979 -3013.2303 0 1422200 -3013.2303 -3013.2303 -0.85465724 -1.8293528 -1.0228406 0.28822172 -3013.2303 0 1422300 -3013.2303 -3013.2303 -0.089013783 0.13328088 -0.081054052 -0.31926818 -3013.2303 0 1422306 -3013.2303 -3013.2303 -0.24963566 0.042631387 -0.60380049 -0.18773787 -3013.2303 0 Loop time of 0.694656 on 1 procs for 396 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.22865737 -3013.23031348 -3013.23031348 Force two-norm initial, final = 2.82609 0.000795524 Force max component initial, final = 2.68654 0.00057487 Final line search alpha, max atom move = 1 0.00057487 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49501 | 0.49501 | 0.49501 | 0.0 | 71.26 Neigh | 0.1109 | 0.1109 | 0.1109 | 0.0 | 15.97 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 4.01 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.06 Other | | 0.0604 | | | 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: 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 = 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 : 1422306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422306 -3013.6103 -3013.6103 -2139.2362 783.90499 -377.45703 -6824.1565 -3013.6103 0 1422400 -3013.6199 -3013.6199 -8.2589838 101.69562 -45.832636 -80.639934 -3013.6199 0 1422500 -3013.62 -3013.62 -1.6165471 -14.293891 2.8517039 6.5925463 -3013.62 0 1422600 -3013.62 -3013.62 1.5497653 4.3382939 1.9872355 -1.6762334 -3013.62 0 1422700 -3013.62 -3013.62 0.029629394 -0.14729279 0.18479307 0.051387909 -3013.62 0 1422800 -3013.62 -3013.62 -0.02280685 -0.017302959 -0.026235306 -0.024882284 -3013.62 0 1422900 -3013.62 -3013.62 -4.5477573e-05 -0.00084719827 0.00031761577 0.00039314978 -3013.62 0 1423000 -3013.62 -3013.62 -5.9568869e-07 -9.0860424e-07 2.8516436e-07 -1.1636262e-06 -3013.62 0 1423100 -3013.62 -3013.62 -2.072986e-07 -3.6542451e-07 1.2058074e-07 -3.7705204e-07 -3013.62 0 1423175 -3013.62 -3013.62 -9.8764899e-08 -1.8451415e-07 3.1678619e-08 -1.4345917e-07 -3013.62 0 Loop time of 1.51354 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 = -3013.61032607 -3013.61999734 -3013.61999734 Force two-norm initial, final = 6.80605 2.29559e-10 Force max component initial, final = 6.49716 1.75649e-10 Final line search alpha, max atom move = 1 1.75649e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 73.28 Neigh | 0.20689 | 0.20689 | 0.20689 | 0.0 | 13.67 Comm | 0.059144 | 0.059144 | 0.059144 | 0.0 | 3.91 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.1373 | | | 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: 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 = 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 : 1423175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423175 -3014.2154 -3014.2154 -3363.3951 1126.2988 -559.77535 -10656.709 -3014.2154 0 1423200 -3014.237 -3014.237 -153.36077 -391.58455 1827.7661 -1896.2639 -3014.237 0 1423300 -3014.2394 -3014.2394 10.228655 76.173262 -47.358548 1.8712506 -3014.2394 0 1423400 -3014.2395 -3014.2395 -5.5539598 1.2625965 -3.8430391 -14.081437 -3014.2395 0 1423500 -3014.2395 -3014.2395 1.5627567 2.6467557 0.47372407 1.5677904 -3014.2395 0 1423600 -3014.2395 -3014.2395 -5.4499046 -7.4187615 -2.2636185 -6.6673338 -3014.2395 0 1423700 -3014.2395 -3014.2395 -0.0054586792 0.45885539 -0.64295314 0.16772172 -3014.2395 0 1423800 -3014.2395 -3014.2395 0.0009349825 0.0064686064 0.015949303 -0.019612962 -3014.2395 0 1423900 -3014.2395 -3014.2395 1.2923694e-05 7.8821705e-05 2.4011221e-05 -6.4061845e-05 -3014.2395 0 1424000 -3014.2395 -3014.2395 -7.6712964e-06 -7.6547361e-06 -1.3194454e-05 -2.164699e-06 -3014.2395 0 1424056 -3014.2395 -3014.2395 -4.4177081e-08 -1.6192076e-07 1.4752201e-07 -1.181325e-07 -3014.2395 0 Loop time of 1.52695 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.21540546 -3014.23948211 -3014.23948211 Force two-norm initial, final = 10.6188 2.45458e-10 Force max component initial, final = 10.1448 1.54111e-10 Final line search alpha, max atom move = 1 1.54111e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1341 | 1.1341 | 1.1341 | 0.0 | 74.27 Neigh | 0.19321 | 0.19321 | 0.19321 | 0.0 | 12.65 Comm | 0.059719 | 0.059719 | 0.059719 | 0.0 | 3.91 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.06 Other | | 0.1388 | | | 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: 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 = 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 : 1424056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424056 -3015.0491 -3015.0491 -4614.5544 1340.4503 -808.18272 -14375.931 -3015.0491 0 1424100 -3015.0915 -3015.0915 1259.9489 1321.6639 1165.3873 1292.7955 -3015.0915 0 1424200 -3015.0938 -3015.0938 -16.569491 34.725217 5.9680886 -90.401778 -3015.0938 0 1424300 -3015.0939 -3015.0939 3.3337727 3.1434918 3.7119099 3.1459163 -3015.0939 0 1424400 -3015.0939 -3015.0939 11.368472 16.784483 21.408932 -4.0879967 -3015.0939 0 1424500 -3015.0939 -3015.0939 0.63046113 0.94228562 -0.4144095 1.3635073 -3015.0939 0 1424600 -3015.0939 -3015.0939 -0.33396947 -0.42018362 -0.69408797 0.11236318 -3015.0939 0 1424700 -3015.0939 -3015.0939 0.0062104227 0.0048399691 0.0043415963 0.0094497025 -3015.0939 0 1424800 -3015.0939 -3015.0939 0.00010108269 0.00045139968 0.00051613229 -0.00066428391 -3015.0939 0 1424900 -3015.0939 -3015.0939 -1.8760842e-07 -4.9008488e-07 -1.7024472e-07 9.7504331e-08 -3015.0939 0 1424947 -3015.0939 -3015.0939 3.3715153e-07 2.8796304e-07 2.8323477e-07 4.4025679e-07 -3015.0939 0 Loop time of 1.63189 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.04910838 -3015.09385641 -3015.09385641 Force two-norm initial, final = 14.3139 5.82859e-10 Force max component initial, final = 13.6828 4.19032e-10 Final line search alpha, max atom move = 1 4.19032e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 72.28 Neigh | 0.23948 | 0.23948 | 0.23948 | 0.0 | 14.67 Comm | 0.063897 | 0.063897 | 0.063897 | 0.0 | 3.92 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.06 Other | | 0.1478 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1424947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424947 -3016.1159 -3016.1159 -5830.8558 1627.3802 -1092.567 -18027.381 -3016.1159 0 1425000 -3016.1838 -3016.1838 -122.01865 264.67718 -326.65708 -304.07605 -3016.1838 0 1425100 -3016.1872 -3016.1872 -12.269602 10.419174 -33.255506 -13.972473 -3016.1872 0 1425200 -3016.1873 -3016.1873 -12.808964 -15.293739 21.234464 -44.367618 -3016.1873 0 1425300 -3016.1873 -3016.1873 6.4026618 -3.3093844 11.707976 10.809394 -3016.1873 0 1425400 -3016.1873 -3016.1873 -0.14917862 0.2036999 0.11866807 -0.76990382 -3016.1873 0 1425500 -3016.1873 -3016.1873 1.2781503 1.2860679 1.701726 0.846657 -3016.1873 0 1425600 -3016.1873 -3016.1873 0.57867387 0.6158394 0.31350033 0.80668187 -3016.1873 0 1425700 -3016.1873 -3016.1873 0.032548852 -0.014901211 0.024381563 0.088166203 -3016.1873 0 1425800 -3016.1873 -3016.1873 -0.00094591182 -0.0021246408 -0.0014719589 0.00075886424 -3016.1873 0 1425900 -3016.1873 -3016.1873 -8.0585349e-06 3.0884132e-05 -5.634881e-05 1.2890735e-06 -3016.1873 0 1425962 -3016.1873 -3016.1873 -9.5561976e-07 -1.2878381e-06 -7.3640508e-07 -8.4261611e-07 -3016.1873 0 Loop time of 1.91583 on 1 procs for 1015 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 = -3016.11592663 -3016.18725832 -3016.18725832 Force two-norm initial, final = 17.946 2.42557e-09 Force max component initial, final = 17.1538 1.22498e-09 Final line search alpha, max atom move = 1 1.22498e-09 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4631 | 1.4631 | 1.4631 | 0.0 | 76.37 Neigh | 0.2126 | 0.2126 | 0.2126 | 0.0 | 11.10 Comm | 0.068007 | 0.068007 | 0.068007 | 0.0 | 3.55 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.06 Other | | 0.1708 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 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 : 1425962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425962 -3017.4162 -3017.4162 -6960.3145 1728.336 -1246.0667 -21363.213 -3017.4162 0 1426000 -3017.5113 -3017.5113 -199.37515 -598.1755 298.29065 -298.24059 -3017.5113 0 1426100 -3017.5185 -3017.5185 53.651743 29.843382 220.8602 -89.748358 -3017.5185 0 1426200 -3017.5186 -3017.5186 56.282804 63.641925 47.189335 58.017153 -3017.5186 0 1426300 -3017.5186 -3017.5186 -0.690952 -0.14696474 1.6223095 -3.5482008 -3017.5186 0 1426400 -3017.5186 -3017.5186 -7.8130293 -8.3204499 -10.138514 -4.980124 -3017.5186 0 1426500 -3017.5186 -3017.5186 -0.0096381276 -0.010383532 0.040614101 -0.059144951 -3017.5186 0 1426600 -3017.5186 -3017.5186 0.026585746 0.065314564 -0.088353186 0.10279586 -3017.5186 0 1426700 -3017.5186 -3017.5186 5.1293932e-05 -0.0013554825 0.0028807151 -0.0013713508 -3017.5186 0 1426800 -3017.5186 -3017.5186 6.751967e-07 7.3271968e-08 2.2688861e-06 -3.1656795e-07 -3017.5186 0 1426867 -3017.5186 -3017.5186 6.867387e-08 7.6803119e-08 1.4937413e-07 -2.0155638e-08 -3017.5186 0 Loop time of 1.60945 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.41620226 -3017.51864875 -3017.51864875 Force two-norm initial, final = 21.2535 2.02519e-10 Force max component initial, final = 20.3214 1.4204e-10 Final line search alpha, max atom move = 1 1.4204e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 72.85 Neigh | 0.22565 | 0.22565 | 0.22565 | 0.0 | 14.02 Comm | 0.063933 | 0.063933 | 0.063933 | 0.0 | 3.97 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.06 Other | | 0.1462 | | | 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: 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 = 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 : 1426867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426867 -3018.9396 -3018.9396 -7871.1964 1848.3901 -1408.3592 -24053.62 -3018.9396 0 1426900 -3019.0638 -3019.0638 -293.8181 -176.20579 -578.83716 -126.41135 -3019.0638 0 1427000 -3019.0733 -3019.0733 38.481385 20.637515 86.540227 8.2664117 -3019.0733 0 1427100 -3019.0734 -3019.0734 -55.795993 -52.6758 -76.487896 -38.224283 -3019.0734 0 1427200 -3019.0734 -3019.0734 -16.916213 -6.4232881 -31.818402 -12.506949 -3019.0734 0 1427300 -3019.0734 -3019.0734 -3.0070642 -0.53115486 -6.6289161 -1.8611216 -3019.0734 0 1427400 -3019.0734 -3019.0734 -0.32465846 -0.16907946 -0.43389395 -0.37100197 -3019.0734 0 1427418 -3019.0734 -3019.0734 0.021326872 0.084786094 -0.021761092 0.00095561431 -3019.0734 0 Loop time of 1.0902 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.93962739 -3019.0733959 -3019.0733959 Force two-norm initial, final = 23.9447 0.000207083 Force max component initial, final = 22.8717 8.05789e-05 Final line search alpha, max atom move = 1 8.05789e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70326 | 0.70326 | 0.70326 | 0.0 | 64.51 Neigh | 0.25377 | 0.25377 | 0.25377 | 0.0 | 23.28 Comm | 0.045225 | 0.045225 | 0.045225 | 0.0 | 4.15 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.05 Other | | 0.0872 | | | 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: 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 = 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 : 1427418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427418 -3020.6514 -3020.6514 -8713.5905 1707.2876 -1448.1226 -26399.937 -3020.6514 0 1427500 -3020.8108 -3020.8108 -324.51727 -1120.7727 414.35162 -267.13076 -3020.8108 0 1427600 -3020.8136 -3020.8136 -107.87911 -40.431066 -100.18303 -183.02323 -3020.8136 0 1427700 -3020.8137 -3020.8137 6.5821613 6.0534333 9.4129088 4.2801417 -3020.8137 0 1427800 -3020.8137 -3020.8137 -0.31551797 1.6224477 -1.8698157 -0.69918599 -3020.8137 0 1427900 -3020.8137 -3020.8137 -0.37939098 -0.0019554208 -0.41611073 -0.72010678 -3020.8137 0 1428000 -3020.8137 -3020.8137 -0.14896837 -0.21767388 -0.098153405 -0.13107782 -3020.8137 0 1428100 -3020.8137 -3020.8137 -0.15961145 -0.27809938 -0.07335972 -0.12737526 -3020.8137 0 1428118 -3020.8137 -3020.8137 -0.26616983 -0.30337339 0.19963578 -0.69477188 -3020.8137 0 Loop time of 1.29595 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.65140713 -3020.81366865 -3020.81366865 Force two-norm initial, final = 26.2478 0.000859757 Force max component initial, final = 25.0918 0.000660374 Final line search alpha, max atom move = 1 0.000660374 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91264 | 0.91264 | 0.91264 | 0.0 | 70.42 Neigh | 0.21691 | 0.21691 | 0.21691 | 0.0 | 16.74 Comm | 0.051868 | 0.051868 | 0.051868 | 0.0 | 4.00 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.1136 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 200 Dangerous builds = 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 : 1428118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428118 -3022.4806 -3022.4806 -8856.174 1569.045 -1364.9049 -26772.662 -3022.4806 0 1428200 -3022.6516 -3022.6516 123.68443 352.40346 845.52523 -826.8754 -3022.6516 0 1428300 -3022.6552 -3022.6552 -817.46772 -946.81631 -840.43539 -665.15147 -3022.6552 0 1428400 -3022.6553 -3022.6553 8.8233093 11.438127 -1.6658714 16.697672 -3022.6553 0 1428500 -3022.6553 -3022.6553 -2.7882579 -2.7792285 -4.3487437 -1.2368016 -3022.6553 0 1428600 -3022.6553 -3022.6553 2.2143626 -1.416302 4.1366089 3.922781 -3022.6553 0 1428700 -3022.6553 -3022.6553 -0.12323225 -0.051210143 -0.17484286 -0.14364375 -3022.6553 0 1428800 -3022.6553 -3022.6553 -8.3577919e-05 -0.00081011264 0.00036363013 0.00019574876 -3022.6553 0 1428900 -3022.6553 -3022.6553 -4.0426345e-07 -4.9974753e-07 -3.3707806e-07 -3.7596476e-07 -3022.6553 0 1428982 -3022.6553 -3022.6553 1.0657283e-07 1.1987821e-08 9.9484243e-08 2.0824642e-07 -3022.6553 0 Loop time of 1.60426 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.48057696 -3022.6552978 -3022.6552978 Force two-norm initial, final = 26.6552 3.44554e-10 Force max component initial, final = 25.4342 1.97847e-10 Final line search alpha, max atom move = 1 1.97847e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 70.13 Neigh | 0.27299 | 0.27299 | 0.27299 | 0.0 | 17.02 Comm | 0.064636 | 0.064636 | 0.064636 | 0.0 | 4.03 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1404 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1428982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428982 -3024.2898 -3024.2898 -8574.6686 1047.4155 -1074.0709 -25697.35 -3024.2898 0 1429000 -3024.427 -3024.427 170.78064 626.11037 464.41339 -578.18186 -3024.427 0 1429100 -3024.4514 -3024.4514 541.3454 523.64592 601.23934 499.15092 -3024.4514 0 1429200 -3024.4518 -3024.4518 5.4704443 2.9063681 10.20804 3.296925 -3024.4518 0 1429300 -3024.4519 -3024.4519 -56.618504 -1.7172933 -112.17603 -55.962194 -3024.4519 0 1429400 -3024.4519 -3024.4519 2.148416 7.5332366 -3.9820002 2.8940116 -3024.4519 0 1429500 -3024.4519 -3024.4519 0.031745231 -0.013976286 0.13186191 -0.022649935 -3024.4519 0 1429600 -3024.4519 -3024.4519 -0.031100108 -0.024350827 0.024614008 -0.093563504 -3024.4519 0 1429700 -3024.4519 -3024.4519 0.00061326598 0.0013708051 0.0013366122 -0.00086761944 -3024.4519 0 1429756 -3024.4519 -3024.4519 5.47221e-06 4.601354e-06 5.9420678e-06 5.8732082e-06 -3024.4519 0 Loop time of 1.4207 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.28975545 -3024.4518634 -3024.4518634 Force two-norm initial, final = 25.5653 9.78211e-09 Force max component initial, final = 24.4012 5.64024e-09 Final line search alpha, max atom move = 1 5.64024e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97142 | 0.97142 | 0.97142 | 0.0 | 68.38 Neigh | 0.27201 | 0.27201 | 0.27201 | 0.0 | 19.15 Comm | 0.057897 | 0.057897 | 0.057897 | 0.0 | 4.08 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1183 | | | 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: 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 = 251 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 : 1429756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429756 -3025.8619 -3025.8619 -7564.1669 175.26847 -806.28723 -22061.482 -3025.8619 0 1429800 -3025.9729 -3025.9729 -361.85671 1263.3457 -2088.566 -260.34979 -3025.9729 0 1429900 -3025.9787 -3025.9787 -10.541818 36.820046 -103.51731 35.071814 -3025.9787 0 1430000 -3025.9788 -3025.9788 -30.427292 -62.60837 18.759502 -47.433008 -3025.9788 0 1430100 -3025.9788 -3025.9788 -8.0305736 6.7778609 2.5731306 -33.442712 -3025.9788 0 1430200 -3025.9788 -3025.9788 1.2698737 3.6504218 2.1052912 -1.9460919 -3025.9788 0 1430300 -3025.9788 -3025.9788 0.34140229 0.37911337 -0.12483924 0.76993273 -3025.9788 0 1430400 -3025.9788 -3025.9788 -0.015938357 0.032525004 0.12145623 -0.2017963 -3025.9788 0 1430500 -3025.9788 -3025.9788 -0.010471229 -0.0087526697 -0.015305738 -0.0073552801 -3025.9788 0 1430600 -3025.9788 -3025.9788 -0.00098786504 -0.001208614 -0.0008306725 -0.00092430862 -3025.9788 0 1430700 -3025.9788 -3025.9788 -8.5422161e-06 -0.00022016193 6.3875025e-05 0.00013066026 -3025.9788 0 1430800 -3025.9788 -3025.9788 -4.6418941e-05 -4.583454e-05 -6.1069647e-05 -3.2352637e-05 -3025.9788 0 1430868 -3025.9788 -3025.9788 -1.1644236e-06 -1.5222563e-06 -1.515649e-06 -4.5536539e-07 -3025.9788 0 Loop time of 2.24151 on 1 procs for 1112 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 = -3025.86191702 -3025.97878659 -3025.97878659 Force two-norm initial, final = 21.9139 2.2554e-09 Force max component initial, final = 20.9397 1.44416e-09 Final line search alpha, max atom move = 1 1.44416e-09 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6929 | 1.6929 | 1.6929 | 0.0 | 75.53 Neigh | 0.28843 | 0.28843 | 0.28843 | 0.0 | 12.87 Comm | 0.076667 | 0.076667 | 0.076667 | 0.0 | 3.42 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.06 Other | | 0.182 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1430868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430868 -3026.9189 -3026.9189 -4879.467 -490.89089 73.415121 -14220.925 -3026.9189 0 1430900 -3026.9638 -3026.9638 502.66378 976.38749 385.7969 145.80696 -3026.9638 0 1431000 -3026.9675 -3026.9675 -63.302301 -86.118869 -137.41265 33.624615 -3026.9675 0 1431100 -3026.9676 -3026.9676 -34.8762 -78.594564 -140.50852 114.47449 -3026.9676 0 1431200 -3026.9676 -3026.9676 4.3079537 8.5797011 4.9518278 -0.60766795 -3026.9676 0 1431285 -3026.9676 -3026.9676 1.1435525 -0.94098906 2.6520895 1.7195571 -3026.9676 0 Loop time of 0.969077 on 1 procs for 417 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 = -3026.91893536 -3026.96759209 -3026.96759209 Force two-norm initial, final = 14.149 0.00339454 Force max component initial, final = 13.4929 0.00251578 Final line search alpha, max atom move = 1 0.00251578 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58766 | 0.58766 | 0.58766 | 0.0 | 60.64 Neigh | 0.28 | 0.28 | 0.28 | 0.0 | 28.89 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 3.83 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.04 Other | | 0.06376 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 230 Dangerous builds = 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 : 1431285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431285 -3027.2075 -3027.2075 -1290.1019 -1461.0775 1133.337 -3542.5653 -3027.2075 0 1431300 -3027.2099 -3027.2099 332.17538 1167.1315 221.35954 -391.96487 -3027.2099 0 1431400 -3027.2104 -3027.2104 -141.03764 -1.6312349 -122.81489 -298.66681 -3027.2104 0 1431500 -3027.2104 -3027.2104 -3.699774 -5.2917434 -10.567274 4.7596952 -3027.2104 0 1431600 -3027.2104 -3027.2104 -2.0671734 -5.088317 -0.86428595 -0.24891714 -3027.2104 0 1431700 -3027.2104 -3027.2104 0.21251611 1.8698062 0.20866411 -1.440922 -3027.2104 0 1431800 -3027.2104 -3027.2104 0.16841841 0.22727205 0.049148116 0.22883506 -3027.2104 0 1431900 -3027.2104 -3027.2104 -0.016184004 -0.23227849 0.21519737 -0.031470896 -3027.2104 0 1432000 -3027.2104 -3027.2104 -0.0025905969 0.026856185 0.047260362 -0.081888338 -3027.2104 0 1432100 -3027.2104 -3027.2104 0.0042279305 0.0058263322 0.0085332154 -0.0016757562 -3027.2104 0 1432200 -3027.2104 -3027.2104 1.0863757e-05 5.0084491e-06 -5.4842668e-05 8.2425489e-05 -3027.2104 0 1432300 -3027.2104 -3027.2104 1.6729271e-07 -1.2614055e-06 3.8727896e-06 -2.1095059e-06 -3027.2104 0 1432363 -3027.2104 -3027.2104 2.5120522e-07 1.9990943e-07 2.5267899e-07 3.0102724e-07 -3027.2104 0 Loop time of 2.86651 on 1 procs for 1078 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 = -3027.20749082 -3027.21043728 -3027.21043728 Force two-norm initial, final = 3.93712 4.3768e-10 Force max component initial, final = 3.36046 2.85556e-10 Final line search alpha, max atom move = 1 2.85556e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0923 | 2.0923 | 2.0923 | 0.0 | 72.99 Neigh | 0.34147 | 0.34147 | 0.34147 | 0.0 | 11.91 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 5.06 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.05 Other | | 0.2859 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 154 Dangerous builds = 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 : 1432363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432363 -3026.6658 -3026.6658 2602.2124 -2529.9216 2250.9439 8085.615 -3026.6658 0 1432400 -3026.6796 -3026.6796 -951.37091 -432.92673 -1681.4684 -739.71757 -3026.6796 0 1432500 -3026.6807 -3026.6807 65.033507 -2.3864412 106.62882 90.858145 -3026.6807 0 1432600 -3026.6808 -3026.6808 -14.945368 -31.630335 -26.230745 13.024975 -3026.6808 0 1432700 -3026.6808 -3026.6808 -2.6340229 -20.392964 6.5330566 5.9578386 -3026.6808 0 1432800 -3026.6808 -3026.6808 0.59756448 -8.6101247 5.2633301 5.139488 -3026.6808 0 1432900 -3026.6808 -3026.6808 -0.073488831 -0.057370647 -0.19998053 0.03688468 -3026.6808 0 1433000 -3026.6808 -3026.6808 -0.075186499 -0.029730927 -0.096178615 -0.099649955 -3026.6808 0 1433100 -3026.6808 -3026.6808 -0.013513064 -0.0212745 -0.0066664429 -0.012598251 -3026.6808 0 1433200 -3026.6808 -3026.6808 0.0041421485 0.0046411043 0.0040626706 0.0037226707 -3026.6808 0 1433300 -3026.6808 -3026.6808 -0.00095772911 -0.00086332867 -0.00091745561 -0.0010924031 -3026.6808 0 1433400 -3026.6808 -3026.6808 0.00030301609 0.0001466225 0.00041001242 0.00035241335 -3026.6808 0 1433500 -3026.6808 -3026.6808 -6.4414246e-07 -3.7121977e-06 -5.1859278e-08 1.8316296e-06 -3026.6808 0 1433567 -3026.6808 -3026.6808 -6.9278748e-07 1.3313255e-07 -1.9277296e-06 -2.8376539e-07 -3026.6808 0 Loop time of 4.16189 on 1 procs for 1204 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 = -3026.66581188 -3026.68078377 -3026.68078377 Force two-norm initial, final = 8.67099 1.87866e-09 Force max component initial, final = 7.66955 1.82861e-09 Final line search alpha, max atom move = 1 1.82861e-09 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0938 | 3.0938 | 3.0938 | 0.0 | 74.34 Neigh | 0.47515 | 0.47515 | 0.47515 | 0.0 | 11.42 Comm | 0.19929 | 0.19929 | 0.19929 | 0.0 | 4.79 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.04 Other | | 0.3918 | | | 9.41 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: 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 = 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 : 1433567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433567 -3025.4818 -3025.4818 6165.1297 -2898.0241 3197.4643 18195.949 -3025.4818 0 1433600 -3025.5467 -3025.5467 211.63687 1173.0017 -241.21044 -296.88063 -3025.5467 0 1433700 -3025.5515 -3025.5515 29.183611 24.411278 86.932181 -23.792625 -3025.5515 0 1433800 -3025.5515 -3025.5515 -0.52071857 6.0288087 2.8035185 -10.394483 -3025.5515 0 1433900 -3025.5515 -3025.5515 -7.1525176 -0.83022473 2.5255063 -23.152834 -3025.5515 0 1434000 -3025.5515 -3025.5515 0.85168299 0.3410843 1.0405894 1.1733752 -3025.5515 0 1434100 -3025.5515 -3025.5515 0.61718665 3.6072803 -1.6062408 -0.1494795 -3025.5515 0 1434200 -3025.5515 -3025.5515 0.017544274 0.17469735 0.19195805 -0.31402258 -3025.5515 0 1434300 -3025.5515 -3025.5515 -0.160633 -0.31196023 -0.09779458 -0.072144198 -3025.5515 0 1434400 -3025.5515 -3025.5515 -0.13676388 -0.16920352 -0.1298057 -0.11128242 -3025.5515 0 1434470 -3025.5515 -3025.5515 0.0088335467 -0.0022320173 -0.010050588 0.038783246 -3025.5515 0 Loop time of 2.78825 on 1 procs for 903 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 = -3025.48182344 -3025.55153545 -3025.55153545 Force two-norm initial, final = 18.5533 3.87223e-05 Force max component initial, final = 17.2616 3.67893e-05 Final line search alpha, max atom move = 1 3.67893e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.057 | 2.057 | 2.057 | 0.0 | 73.77 Neigh | 0.35621 | 0.35621 | 0.35621 | 0.0 | 12.78 Comm | 0.082889 | 0.082889 | 0.082889 | 0.0 | 2.97 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.04 Other | | 0.2909 | | | 10.43 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: 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 = 246 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434470 -3023.9613 -3023.9613 8334.5246 -3165.9159 3530.2402 24639.25 -3023.9613 0 1434500 -3024.0728 -3024.0728 -1856.2646 -169.6204 -1530.2556 -3868.9177 -3024.0728 0 1434600 -3024.0818 -3024.0818 -16.26203 -80.994509 144.0748 -111.86639 -3024.0818 0 1434700 -3024.0822 -3024.0822 -25.495302 -45.939515 1.0753455 -31.621738 -3024.0822 0 1434800 -3024.0823 -3024.0823 -5.2686666 -1.1196764 -3.154539 -11.531784 -3024.0823 0 1434900 -3024.0823 -3024.0823 11.636066 20.928488 34.128701 -20.14899 -3024.0823 0 1435000 -3024.0823 -3024.0823 -0.52849376 -4.3536533 1.5783456 1.1898264 -3024.0823 0 1435100 -3024.0823 -3024.0823 -0.27180744 -9.1182025 3.8282116 4.4745686 -3024.0823 0 1435200 -3024.0823 -3024.0823 0.00028173022 0.0066389034 0.055949058 -0.06174277 -3024.0823 0 1435300 -3024.0823 -3024.0823 5.4197177e-07 1.3096759e-06 5.7844894e-06 -5.46825e-06 -3024.0823 0 1435400 -3024.0823 -3024.0823 -4.097887e-07 -1.1707822e-07 3.5803579e-07 -1.4703237e-06 -3024.0823 0 1435410 -3024.0823 -3024.0823 6.5852338e-08 1.1100095e-07 1.1824144e-07 -3.1685369e-08 -3024.0823 0 Loop time of 2.44089 on 1 procs for 940 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 = -3023.9612976 -3024.08226777 -3024.08226777 Force two-norm initial, final = 24.8847 2.14065e-10 Force max component initial, final = 23.38 1.12229e-10 Final line search alpha, max atom move = 1 1.12229e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.681 | 1.681 | 1.681 | 0.0 | 68.87 Neigh | 0.42181 | 0.42181 | 0.42181 | 0.0 | 17.28 Comm | 0.10225 | 0.10225 | 0.10225 | 0.0 | 4.19 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.04 Other | | 0.2345 | | | 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: 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 = 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 : 1435410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435410 -3022.3694 -3022.3694 8865.4744 -3524.824 3492.289 26628.958 -3022.3694 0 1435500 -3022.5067 -3022.5067 -759.88256 -1737.8383 -688.58954 146.78018 -3022.5067 0 1435600 -3022.5093 -3022.5093 -12.441496 -28.984084 -68.914382 60.573977 -3022.5093 0 1435700 -3022.5093 -3022.5093 9.778018 20.228191 2.5144602 6.5914032 -3022.5093 0 1435800 -3022.5093 -3022.5093 2.730098 2.0370074 4.7092327 1.444054 -3022.5093 0 1435900 -3022.5093 -3022.5093 1.7786746 7.2447432 -0.73638292 -1.1723366 -3022.5093 0 1436000 -3022.5093 -3022.5093 -0.17769512 0.64265728 0.40674724 -1.5824899 -3022.5093 0 1436100 -3022.5093 -3022.5093 -0.16332309 0.030126559 -0.1168715 -0.40322432 -3022.5093 0 1436200 -3022.5093 -3022.5093 -0.0050996846 -0.0045533123 0.018384509 -0.029130251 -3022.5093 0 1436300 -3022.5093 -3022.5093 3.4926497e-05 0.00037963374 1.0472459e-05 -0.00028532671 -3022.5093 0 1436400 -3022.5093 -3022.5093 -1.5974277e-05 0.00018368251 -0.00042869357 0.00019708823 -3022.5093 0 1436500 -3022.5093 -3022.5093 2.0856946e-06 9.8600282e-07 3.3597703e-06 1.9113107e-06 -3022.5093 0 1436600 -3022.5093 -3022.5093 1.0128593e-07 3.4626618e-08 -7.6694749e-07 1.0361787e-06 -3022.5093 0 1436664 -3022.5093 -3022.5093 -1.3393651e-08 -1.5189417e-08 -1.3446115e-08 -1.1545422e-08 -3022.5093 0 Loop time of 3.67943 on 1 procs for 1254 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 = -3022.3694482 -3022.50933066 -3022.50933066 Force two-norm initial, final = 26.8797 3.55631e-11 Force max component initial, final = 25.2769 1.44257e-11 Final line search alpha, max atom move = 1 1.44257e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6648 | 2.6648 | 2.6648 | 0.0 | 72.42 Neigh | 0.42962 | 0.42962 | 0.42962 | 0.0 | 11.68 Comm | 0.13996 | 0.13996 | 0.13996 | 0.0 | 3.80 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.04 Other | | 0.4433 | | | 12.05 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: 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 = 239 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 : 1436664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436664 -3020.8648 -3020.8648 8917.0633 -3005.5976 3220.8744 26535.913 -3020.8648 0 1436700 -3020.9868 -3020.9868 -531.3563 -1606.0455 -2028.6648 2040.6414 -3020.9868 0 1436800 -3020.9971 -3020.9971 -824.15969 -502.68421 -640.58161 -1329.2133 -3020.9971 0 1436900 -3020.9981 -3020.9981 -33.883266 -57.148859 -94.72717 50.22623 -3020.9981 0 1437000 -3020.9981 -3020.9981 -9.7712743 -32.544946 -9.1376509 12.368774 -3020.9981 0 1437100 -3020.9981 -3020.9981 0.15021103 -0.646968 -0.53857713 1.6361782 -3020.9981 0 1437200 -3020.9981 -3020.9981 -0.32732469 -0.50236799 0.18528783 -0.66489391 -3020.9981 0 1437300 -3020.9981 -3020.9981 -0.070297624 -0.083127791 -0.16157013 0.03380505 -3020.9981 0 1437400 -3020.9981 -3020.9981 0.089126981 0.11101332 0.033458299 0.12290932 -3020.9981 0 1437500 -3020.9981 -3020.9981 0.071581086 0.0069679329 0.1216574 0.08611793 -3020.9981 0 1437600 -3020.9981 -3020.9981 0.00058291371 4.4217139e-05 0.0016311858 7.333821e-05 -3020.9981 0 1437700 -3020.9981 -3020.9981 3.4777927e-05 4.9267359e-05 8.1447305e-05 -2.6380884e-05 -3020.9981 0 1437767 -3020.9981 -3020.9981 -3.6875098e-07 3.4034247e-06 2.8741013e-06 -7.3837789e-06 -3020.9981 0 Loop time of 2.29751 on 1 procs for 1103 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 = -3020.86480382 -3020.99814556 -3020.99814556 Force two-norm initial, final = 26.6479 8.31937e-09 Force max component initial, final = 25.1982 7.01125e-09 Final line search alpha, max atom move = 1 7.01125e-09 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6667 | 1.6667 | 1.6667 | 0.0 | 72.54 Neigh | 0.35493 | 0.35493 | 0.35493 | 0.0 | 15.45 Comm | 0.075702 | 0.075702 | 0.075702 | 0.0 | 3.29 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.05 Other | | 0.1988 | | | 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: 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 = 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 : 1437767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437767 -3019.5384 -3019.5384 7848.2217 -2893.6574 2777.4981 23660.824 -3019.5384 0 1437800 -3019.6369 -3019.6369 -968.78366 -660.92994 -1019.9322 -1225.4888 -3019.6369 0 1437900 -3019.646 -3019.646 67.694932 147.67322 29.372777 26.038795 -3019.646 0 1438000 -3019.6461 -3019.6461 -14.335402 -19.64716 -19.878389 -3.480658 -3019.6461 0 1438100 -3019.6461 -3019.6461 1.8837802 6.8915117 4.4734972 -5.7136683 -3019.6461 0 1438200 -3019.6461 -3019.6461 -0.44928537 -10.993749 -0.59807161 10.243964 -3019.6461 0 1438300 -3019.6461 -3019.6461 0.31366169 1.7844869 -0.56825055 -0.27525125 -3019.6461 0 1438400 -3019.6461 -3019.6461 0.2506194 0.38883145 0.19328236 0.1697444 -3019.6461 0 1438500 -3019.6461 -3019.6461 0.050722793 0.050222254 0.074313714 0.027632411 -3019.6461 0 1438600 -3019.6461 -3019.6461 0.00033832158 -9.6108666e-05 0.00083456663 0.00027650679 -3019.6461 0 1438700 -3019.6461 -3019.6461 -9.5599094e-08 -3.0586033e-07 -2.1867685e-08 4.0930737e-08 -3019.6461 0 1438703 -3019.6461 -3019.6461 1.1960182e-07 3.8627993e-07 -1.3975713e-06 1.3700969e-06 -3019.6461 0 Loop time of 2.49263 on 1 procs for 936 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 = -3019.53840849 -3019.64609849 -3019.64609849 Force two-norm initial, final = 23.7867 1.90798e-09 Force max component initial, final = 22.4769 1.32805e-09 Final line search alpha, max atom move = 1 1.32805e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7488 | 1.7488 | 1.7488 | 0.0 | 70.16 Neigh | 0.31127 | 0.31127 | 0.31127 | 0.0 | 12.49 Comm | 0.068025 | 0.068025 | 0.068025 | 0.0 | 2.73 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.04 Other | | 0.3633 | | | 14.57 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: 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 = 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 : 1438703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438703 -3018.425 -3018.425 6663.1015 -2434.1308 2267.7326 20155.703 -3018.425 0 1438800 -3018.5022 -3018.5022 254.3481 964.96378 -151.21744 -50.702042 -3018.5022 0 1438900 -3018.5032 -3018.5032 -18.173146 -27.519481 -26.915359 -0.0845991 -3018.5032 0 1439000 -3018.5032 -3018.5032 0.42641482 -16.093646 14.186043 3.1868477 -3018.5032 0 1439100 -3018.5032 -3018.5032 10.966423 15.202492 0.79029137 16.906485 -3018.5032 0 1439200 -3018.5032 -3018.5032 1.2531588 2.4002871 1.2648341 0.094355013 -3018.5032 0 1439300 -3018.5032 -3018.5032 -0.0058195519 0.050604709 -0.030387438 -0.037675927 -3018.5032 0 1439400 -3018.5032 -3018.5032 0.015268237 0.0039218747 0.02840359 0.013479246 -3018.5032 0 1439500 -3018.5032 -3018.5032 -0.002347789 -0.0058400463 0.00097099571 -0.0021743165 -3018.5032 0 1439600 -3018.5032 -3018.5032 0.00060481546 0.0047157278 -0.0050300057 0.0021287242 -3018.5032 0 1439700 -3018.5032 -3018.5032 -0.0016477095 0.007131786 -0.0063490972 -0.0057258174 -3018.5032 0 1439800 -3018.5032 -3018.5032 0.0002545321 -0.00083264277 0.0012295519 0.00036668714 -3018.5032 0 1439886 -3018.5032 -3018.5032 -1.4653628e-06 -1.0505502e-06 -2.0745062e-06 -1.2710321e-06 -3018.5032 0 Loop time of 2.80704 on 1 procs for 1183 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 = -3018.42502613 -3018.50323702 -3018.50323702 Force two-norm initial, final = 20.2386 2.5233e-09 Force max component initial, final = 19.154 1.97195e-09 Final line search alpha, max atom move = 1 1.97195e-09 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0507 | 2.0507 | 2.0507 | 0.0 | 73.06 Neigh | 0.37682 | 0.37682 | 0.37682 | 0.0 | 13.42 Comm | 0.085461 | 0.085461 | 0.085461 | 0.0 | 3.04 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.05 Other | | 0.2925 | | | 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: 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 = 229 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439886 -3017.5424 -3017.5424 5300.4589 -1955.4668 1780.3509 16076.492 -3017.5424 0 1439900 -3017.5829 -3017.5829 -806.23221 685.86234 -1566.5163 -1538.0427 -3017.5829 0 1440000 -3017.5925 -3017.5925 464.88652 726.13763 325.83263 342.68929 -3017.5925 0 1440100 -3017.5926 -3017.5926 -26.701695 -13.523 -23.410205 -43.17188 -3017.5926 0 1440200 -3017.5926 -3017.5926 -0.6783164 3.0070546 -1.2262523 -3.8157515 -3017.5926 0 1440300 -3017.5926 -3017.5926 0.33061306 -2.2688935 0.38120252 2.8795301 -3017.5926 0 1440400 -3017.5926 -3017.5926 0.04115435 0.4307689 -0.16703245 -0.1402734 -3017.5926 0 1440500 -3017.5926 -3017.5926 0.24721886 -0.10020755 0.52889697 0.31296717 -3017.5926 0 1440600 -3017.5926 -3017.5926 0.67718561 0.46972231 0.62327447 0.93856004 -3017.5926 0 1440700 -3017.5926 -3017.5926 0.0084176377 0.0067660495 0.0095703204 0.0089165433 -3017.5926 0 1440800 -3017.5926 -3017.5926 -0.00029113661 -0.00063392395 -0.00029280906 5.3323174e-05 -3017.5926 0 1440900 -3017.5926 -3017.5926 5.8394519e-07 1.6819991e-06 2.1924477e-08 4.7911953e-08 -3017.5926 0 1440967 -3017.5926 -3017.5926 1.9267993e-07 3.2502427e-07 4.0671398e-07 -1.5369847e-07 -3017.5926 0 Loop time of 2.95901 on 1 procs for 1081 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 = -3017.54237785 -3017.59258943 -3017.59258943 Force two-norm initial, final = 16.1373 5.18414e-10 Force max component initial, final = 15.2823 3.8671e-10 Final line search alpha, max atom move = 1 3.8671e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3125 | 2.3125 | 2.3125 | 0.0 | 78.15 Neigh | 0.26728 | 0.26728 | 0.26728 | 0.0 | 9.03 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 3.82 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.05 Other | | 0.2646 | | | 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: 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 = 191 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440967 -3016.8937 -3016.8937 3864.6643 -1494.9877 1276.7703 11812.21 -3016.8937 0 1441000 -3016.9195 -3016.9195 -227.63532 -169.46559 -346.84813 -166.59224 -3016.9195 0 1441100 -3016.9211 -3016.9211 9.2139644 3.0377933 -5.0707025 29.674802 -3016.9211 0 1441200 -3016.9212 -3016.9212 -3.6661861 -1.3305111 -6.7268893 -2.9411577 -3016.9212 0 1441300 -3016.9212 -3016.9212 -7.5251097 -12.037664 -1.8003766 -8.7372884 -3016.9212 0 1441400 -3016.9212 -3016.9212 -0.83645125 -1.2532003 0.27073234 -1.5268858 -3016.9212 0 1441500 -3016.9212 -3016.9212 0.045483729 1.7955061 -1.0468807 -0.61217426 -3016.9212 0 1441600 -3016.9212 -3016.9212 0.4638165 1.2492924 -0.28335098 0.42550805 -3016.9212 0 1441679 -3016.9212 -3016.9212 0.36293534 0.55927562 0.79724191 -0.26771153 -3016.9212 0 Loop time of 2.19707 on 1 procs for 712 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 = -3016.89365386 -3016.92116142 -3016.92116142 Force two-norm initial, final = 11.857 0.000979489 Force max component initial, final = 11.2315 0.000758184 Final line search alpha, max atom move = 1 0.000758184 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 73.52 Neigh | 0.30433 | 0.30433 | 0.30433 | 0.0 | 13.85 Comm | 0.096905 | 0.096905 | 0.096905 | 0.0 | 4.41 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.04 Other | | 0.1794 | | | 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: 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 = 209 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441679 -3016.4823 -3016.4823 2474.2119 -1115.7858 814.41586 7724.0055 -3016.4823 0 1441700 -3016.4923 -3016.4923 -713.53823 315.11157 -220.06723 -2235.659 -3016.4923 0 1441800 -3016.4936 -3016.4936 -5.919574 -24.076359 -24.291755 30.609392 -3016.4936 0 1441900 -3016.4937 -3016.4937 -1.7387801 -8.1565272 -2.435155 5.3753418 -3016.4937 0 1442000 -3016.4937 -3016.4937 -1.2569527 0.40042827 -6.958184 2.7868976 -3016.4937 0 1442100 -3016.4937 -3016.4937 0.37451185 -0.10348319 0.0029495364 1.2240692 -3016.4937 0 1442200 -3016.4937 -3016.4937 -0.15302598 -0.24814022 -0.56191035 0.35097262 -3016.4937 0 1442300 -3016.4937 -3016.4937 0.21315536 0.17901714 0.2258422 0.23460674 -3016.4937 0 1442319 -3016.4937 -3016.4937 0.010438922 0.0095763163 -0.046650791 0.06839124 -3016.4937 0 Loop time of 1.41852 on 1 procs for 640 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 = -3016.48229528 -3016.49367347 -3016.49367347 Force two-norm initial, final = 7.75068 0.000130885 Force max component initial, final = 7.34573 6.50414e-05 Final line search alpha, max atom move = 1 6.50414e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97287 | 0.97287 | 0.97287 | 0.0 | 68.58 Neigh | 0.272 | 0.272 | 0.272 | 0.0 | 19.18 Comm | 0.043334 | 0.043334 | 0.043334 | 0.0 | 3.05 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.1295 | | | 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: 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 = 154 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442319 -3016.3055 -3016.3055 1084.6436 -314.99273 289.27922 3279.6444 -3016.3055 0 1442400 -3016.3076 -3016.3076 -31.661003 -21.398707 -35.632676 -37.951626 -3016.3076 0 1442500 -3016.3077 -3016.3077 -2.4660892 -50.266245 11.060655 31.807322 -3016.3077 0 1442600 -3016.3077 -3016.3077 -0.87549465 -2.1662295 0.9024892 -1.3627436 -3016.3077 0 1442700 -3016.3077 -3016.3077 0.1555654 0.50152209 0.30345441 -0.33828031 -3016.3077 0 1442800 -3016.3077 -3016.3077 -0.13500184 -0.097962227 -0.17985379 -0.12718949 -3016.3077 0 1442900 -3016.3077 -3016.3077 -0.0016705735 -0.0027180268 0.0028505156 -0.0051442094 -3016.3077 0 1443000 -3016.3077 -3016.3077 1.1930656e-05 4.5720157e-05 4.8696548e-06 -1.4797843e-05 -3016.3077 0 1443100 -3016.3077 -3016.3077 -2.3835455e-06 -5.5858414e-07 -3.9650419e-06 -2.6270104e-06 -3016.3077 0 1443103 -3016.3077 -3016.3077 4.228045e-07 1.032682e-06 9.7826366e-08 1.379051e-07 -3016.3077 0 Loop time of 2.09641 on 1 procs for 784 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 = -3016.30548415 -3016.30766377 -3016.30766377 Force two-norm initial, final = 3.27387 1.431e-09 Force max component initial, final = 3.11942 9.8229e-10 Final line search alpha, max atom move = 1 9.8229e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.617 | 1.617 | 1.617 | 0.0 | 77.13 Neigh | 0.20599 | 0.20599 | 0.20599 | 0.0 | 9.83 Comm | 0.081056 | 0.081056 | 0.081056 | 0.0 | 3.87 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.04 Other | | 0.1912 | | | 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: 59720 ave 59720 max 59720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59720 Ave neighs/atom = 514.828 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443103 -3016.362 -3016.362 -451.40879 67.863557 -295.37964 -1126.7103 -3016.362 0 1443200 -3016.3622 -3016.3622 -3.2483817 -37.666412 -0.55708531 28.478352 -3016.3622 0 1443300 -3016.3622 -3016.3622 1.5137515 1.8900309 2.3230654 0.3281583 -3016.3622 0 1443400 -3016.3622 -3016.3622 0.26248503 0.077259634 -0.21102873 0.92122417 -3016.3622 0 1443500 -3016.3622 -3016.3622 0.042456542 0.062563224 0.044857348 0.019949053 -3016.3622 0 1443600 -3016.3622 -3016.3622 0.00057005337 0.00093877007 0.00050430493 0.00026708511 -3016.3622 0 1443616 -3016.3622 -3016.3622 0.00098489654 0.000864695 0.001052039 0.0010379556 -3016.3622 0 Loop time of 1.59433 on 1 procs for 513 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 = -3016.36202476 -3016.36222696 -3016.36222696 Force two-norm initial, final = 1.13963 1.7921e-06 Force max component initial, final = 1.07173 1.00068e-06 Final line search alpha, max atom move = 1 1.00068e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 75.21 Neigh | 0.1284 | 0.1284 | 0.1284 | 0.0 | 8.05 Comm | 0.040037 | 0.040037 | 0.040037 | 0.0 | 2.51 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.04 Other | | 0.226 | | | 14.18 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: 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 = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443616 -3016.6533 -3016.6533 -1593.4201 733.46969 -549.25439 -4964.4756 -3016.6533 0 1443700 -3016.6584 -3016.6584 -55.819707 -356.96914 -146.37629 335.8863 -3016.6584 0 1443800 -3016.6585 -3016.6585 -2.6800325 -2.3826823 -3.3599695 -2.2974456 -3016.6585 0 1443900 -3016.6585 -3016.6585 1.0574833 0.37555713 1.1219768 1.674916 -3016.6585 0 1444000 -3016.6585 -3016.6585 1.4733211 1.3711411 0.87100476 2.1778173 -3016.6585 0 1444100 -3016.6585 -3016.6585 -0.02347637 -0.14282543 -0.036728898 0.10912522 -3016.6585 0 1444200 -3016.6585 -3016.6585 -0.013526811 0.033119288 -0.022411303 -0.051288418 -3016.6585 0 1444300 -3016.6585 -3016.6585 -0.019323878 -0.019742278 -0.0031871815 -0.035042173 -3016.6585 0 1444374 -3016.6585 -3016.6585 -2.5027722e-07 0.00021220006 0.00011476787 -0.00032771876 -3016.6585 0 Loop time of 1.63059 on 1 procs for 758 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 = -3016.65334118 -3016.65847404 -3016.65847404 Force two-norm initial, final = 4.99391 3.8955e-07 Force max component initial, final = 4.7221 3.1172e-07 Final line search alpha, max atom move = 1 3.1172e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 73.85 Neigh | 0.23754 | 0.23754 | 0.23754 | 0.0 | 14.57 Comm | 0.064878 | 0.064878 | 0.064878 | 0.0 | 3.98 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.05 Other | | 0.1229 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444374 -3017.1794 -3017.1794 -2977.3925 1166.8824 -971.28825 -9127.7715 -3017.1794 0 1444400 -3017.1942 -3017.1942 -1557.7109 -2265.3817 -1720.169 -687.58209 -3017.1942 0 1444500 -3017.1963 -3017.1963 412.99816 554.35541 571.76519 112.87386 -3017.1963 0 1444600 -3017.1964 -3017.1964 16.521361 42.600032 -1.9662717 8.9303219 -3017.1964 0 1444700 -3017.1964 -3017.1964 2.1716568 3.2234332 0.85376384 2.4377735 -3017.1964 0 1444800 -3017.1964 -3017.1964 0.30858383 0.11712347 0.64404242 0.16458561 -3017.1964 0 1444900 -3017.1964 -3017.1964 0.091105415 0.14213943 -0.0029871224 0.13416394 -3017.1964 0 1445000 -3017.1964 -3017.1964 0.036444051 0.011930662 0.080277738 0.017123753 -3017.1964 0 1445100 -3017.1964 -3017.1964 0.0013096527 -0.026094485 0.0088621361 0.021161307 -3017.1964 0 1445200 -3017.1964 -3017.1964 -8.659903e-05 -9.5040476e-05 -0.00010051847 -6.4238147e-05 -3017.1964 0 1445261 -3017.1964 -3017.1964 1.0592973e-05 1.9080959e-05 2.3565508e-05 -1.0867548e-05 -3017.1964 0 Loop time of 2.70031 on 1 procs for 887 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 = -3017.17935907 -3017.19640337 -3017.19640337 Force two-norm initial, final = 9.14031 3.12431e-08 Force max component initial, final = 8.68141 2.24099e-08 Final line search alpha, max atom move = 1 2.24099e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0041 | 2.0041 | 2.0041 | 0.0 | 74.22 Neigh | 0.34443 | 0.34443 | 0.34443 | 0.0 | 12.76 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 3.72 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.04 Other | | 0.25 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 198 Dangerous builds = 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 : 1445261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445261 -3017.9407 -3017.9407 -4132.6703 1560.2382 -1350.0913 -12608.158 -3017.9407 0 1445300 -3017.9735 -3017.9735 168.24325 -193.56076 500.14992 198.14058 -3017.9735 0 1445400 -3017.9753 -3017.9753 -99.779887 -167.56985 -26.724612 -105.04519 -3017.9753 0 1445500 -3017.9753 -3017.9753 7.9556574 8.6132647 9.9331162 5.3205912 -3017.9753 0 1445600 -3017.9753 -3017.9753 -2.7840968 -0.94147455 -2.7666126 -4.6442032 -3017.9753 0 1445700 -3017.9753 -3017.9753 0.25189695 0.51332578 -0.46288537 0.70525043 -3017.9753 0 1445800 -3017.9753 -3017.9753 -0.019575486 -0.37244555 0.12631521 0.18740388 -3017.9753 0 1445900 -3017.9753 -3017.9753 -0.018957562 0.13741283 -0.26256226 0.06827674 -3017.9753 0 1446000 -3017.9753 -3017.9753 -0.00085682377 0.0096382951 -0.01052173 -0.0016870366 -3017.9753 0 1446052 -3017.9753 -3017.9753 -0.00025354359 -0.0016386367 0.0013160114 -0.00043800542 -3017.9753 0 Loop time of 2.70522 on 1 procs for 791 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 = -3017.94069015 -3017.97529982 -3017.97529982 Force two-norm initial, final = 12.6484 7.0035e-06 Force max component initial, final = 11.9897 1.55787e-06 Final line search alpha, max atom move = 1 1.55787e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8118 | 1.8118 | 1.8118 | 0.0 | 66.97 Neigh | 0.55979 | 0.55979 | 0.55979 | 0.0 | 20.69 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 3.88 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.01668 | 0.01668 | 0.01668 | 0.0 | 0.62 Other | | 0.2117 | | | 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: 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 = 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 : 1446052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446052 -3018.9343 -3018.9343 -5345.0558 1821.1272 -1771.3557 -16084.939 -3018.9343 0 1446100 -3018.9886 -3018.9886 180.26145 -445.93034 1044.2445 -57.529846 -3018.9886 0 1446200 -3018.9918 -3018.9918 92.13321 268.07013 -115.51494 123.84444 -3018.9918 0 1446300 -3018.992 -3018.992 -5.7247531 24.122824 4.5341761 -45.831259 -3018.992 0 1446400 -3018.992 -3018.992 7.349286 6.4624186 7.2684963 8.316943 -3018.992 0 1446500 -3018.992 -3018.992 -1.1771996 -0.70032925 -1.5873657 -1.2439038 -3018.992 0 1446600 -3018.992 -3018.992 0.39897046 -0.04458605 0.24094346 1.000554 -3018.992 0 1446700 -3018.992 -3018.992 0.0045612324 0.038051659 -0.031721904 0.0073539427 -3018.992 0 1446800 -3018.992 -3018.992 5.7218943e-05 0.0014914367 -0.0012436786 -7.6101292e-05 -3018.992 0 1446900 -3018.992 -3018.992 -1.9873711e-06 -2.7721674e-06 -1.298502e-06 -1.8914441e-06 -3018.992 0 1446958 -3018.992 -3018.992 9.3941887e-08 3.6741696e-07 -3.4269893e-08 -5.132141e-08 -3018.992 0 Loop time of 2.33556 on 1 procs for 906 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 = -3018.93433575 -3018.99204592 -3018.99204592 Force two-norm initial, final = 16.128 3.55851e-10 Force max component initial, final = 15.2926 3.49205e-10 Final line search alpha, max atom move = 1 3.49205e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 70.61 Neigh | 0.41424 | 0.41424 | 0.41424 | 0.0 | 17.74 Comm | 0.073466 | 0.073466 | 0.073466 | 0.0 | 3.15 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.05 Other | | 0.1974 | | | 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: 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 = 278 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 : 1446958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446958 -3020.1502 -3020.1502 -6235.106 2376.2597 -2037.9376 -19043.64 -3020.1502 0 1447000 -3020.2291 -3020.2291 -224.59962 340.98919 -847.16756 -167.62048 -3020.2291 0 1447100 -3020.2332 -3020.2332 30.60363 -0.44542744 89.020507 3.2358091 -3020.2332 0 1447200 -3020.2333 -3020.2333 -4.3788178 -16.997664 39.854835 -35.993624 -3020.2333 0 1447300 -3020.2333 -3020.2333 6.0239544 2.7473786 14.315661 1.008824 -3020.2333 0 1447400 -3020.2333 -3020.2333 0.16266748 0.23501058 0.18523528 0.067756584 -3020.2333 0 1447468 -3020.2333 -3020.2333 0.40799271 1.5597997 0.159202 -0.49502358 -3020.2333 0 Loop time of 1.49958 on 1 procs for 510 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 = -3020.15020291 -3020.23330939 -3020.23330939 Force two-norm initial, final = 19.1251 0.00174307 Force max component initial, final = 18.1004 0.00148196 Final line search alpha, max atom move = 1 0.00148196 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 68.72 Neigh | 0.25409 | 0.25409 | 0.25409 | 0.0 | 16.94 Comm | 0.076896 | 0.076896 | 0.076896 | 0.0 | 5.13 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.016777 | 0.016777 | 0.016777 | 0.0 | 1.12 Other | | 0.1212 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 206 Dangerous builds = 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 : 1447468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447468 -3021.5574 -3021.5574 -7122.7369 2599.0481 -2434.4351 -21532.824 -3021.5574 0 1447500 -3021.653 -3021.653 -116.94745 2262.9707 -2133.5201 -480.29292 -3021.653 0 1447600 -3021.6647 -3021.6647 -685.34828 467.42964 -1949.3811 -574.09337 -3021.6647 0 1447700 -3021.6653 -3021.6653 -8.421813 -20.181411 -4.0932151 -0.99081303 -3021.6653 0 1447800 -3021.6654 -3021.6654 -8.9381872 -8.9431554 -14.197535 -3.6738711 -3021.6654 0 1447900 -3021.6654 -3021.6654 1.8787126 -0.47649329 2.2302674 3.8823636 -3021.6654 0 1448000 -3021.6654 -3021.6654 -0.065625237 -0.053720071 -0.061287039 -0.081868602 -3021.6654 0 1448100 -3021.6654 -3021.6654 -0.0044299358 -0.0070195657 -0.016671609 0.010401368 -3021.6654 0 1448200 -3021.6654 -3021.6654 2.3685027e-05 0.0002304418 -0.0001704694 1.1082678e-05 -3021.6654 0 1448250 -3021.6654 -3021.6654 1.7863336e-07 -1.1133735e-07 9.3736806e-08 5.5350063e-07 -3021.6654 0 Loop time of 2.36458 on 1 procs for 782 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 = -3021.55736324 -3021.66536043 -3021.66536043 Force two-norm initial, final = 21.63 5.51011e-10 Force max component initial, final = 20.4596 5.25933e-10 Final line search alpha, max atom move = 1 5.25933e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5606 | 1.5606 | 1.5606 | 0.0 | 66.00 Neigh | 0.43683 | 0.43683 | 0.43683 | 0.0 | 18.47 Comm | 0.12941 | 0.12941 | 0.12941 | 0.0 | 5.47 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.04 Other | | 0.2367 | | | 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: 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 = 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 : 1448250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448250 -3023.0959 -3023.0959 -7792.3118 2637.3532 -2875.8719 -23138.417 -3023.0959 0 1448300 -3023.2144 -3023.2144 426.48624 572.21265 1501.9119 -794.66578 -3023.2144 0 1448400 -3023.221 -3023.221 -166.24126 -303.56306 23.276972 -218.43769 -3023.221 0 1448500 -3023.221 -3023.221 -24.058225 -1.0848774 -19.012412 -52.077384 -3023.221 0 1448600 -3023.221 -3023.221 1.9597326 -1.7499768 2.9572655 4.671909 -3023.221 0 1448700 -3023.2211 -3023.2211 -6.4906553 -7.9564228 -8.2434978 -3.2720453 -3023.2211 0 1448800 -3023.2211 -3023.2211 -4.5692336 3.2307466 -15.221201 -1.7172461 -3023.2211 0 1448900 -3023.2211 -3023.2211 0.70360334 1.4547812 -0.88676747 1.5427963 -3023.2211 0 1448982 -3023.2211 -3023.2211 0.0031945859 0.0070725918 0.030464934 -0.027953768 -3023.2211 0 Loop time of 2.12415 on 1 procs for 732 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 = -3023.09588017 -3023.22105174 -3023.22105174 Force two-norm initial, final = 23.2442 0.00011282 Force max component initial, final = 21.977 2.89262e-05 Final line search alpha, max atom move = 1 2.89262e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 65.58 Neigh | 0.46552 | 0.46552 | 0.46552 | 0.0 | 21.92 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 5.26 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.1527 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1448982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448982 -3024.6517 -3024.6517 -7572.0569 2781.4557 -2995.4029 -22502.224 -3024.6517 0 1449000 -3024.7572 -3024.7572 -2043.9676 -966.42987 -4594.986 -570.48682 -3024.7572 0 1449100 -3024.7734 -3024.7734 -7.3453306 -40.676277 17.360069 1.2802167 -3024.7734 0 1449200 -3024.7736 -3024.7736 23.692449 0.66205683 37.00939 33.405899 -3024.7736 0 1449300 -3024.7736 -3024.7736 -5.7006051 8.4147423 -24.633585 -0.88297288 -3024.7736 0 1449400 -3024.7736 -3024.7736 -3.1782256 -3.4763284 -8.5293591 2.4710107 -3024.7736 0 1449470 -3024.7736 -3024.7736 1.1487917 2.591104 1.1806082 -0.32533699 -3024.7736 0 Loop time of 1.73681 on 1 procs for 488 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 = -3024.65167744 -3024.77361892 -3024.77361892 Force two-norm initial, final = 22.6812 0.00287764 Force max component initial, final = 21.3643 0.00245879 Final line search alpha, max atom move = 1 0.00245879 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 62.53 Neigh | 0.39804 | 0.39804 | 0.39804 | 0.0 | 22.92 Comm | 0.073942 | 0.073942 | 0.073942 | 0.0 | 4.26 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.03 Other | | 0.178 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 236 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 : 1449470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449470 -3026.032 -3026.032 -6762.1724 2544.5558 -3053.5833 -19777.49 -3026.032 0 1449500 -3026.117 -3026.117 -2156.0166 -6131.4169 -3584.4723 3247.8395 -3026.117 0 1449600 -3026.1248 -3026.1248 27.414801 99.178345 101.13444 -118.06838 -3026.1248 0 1449700 -3026.1249 -3026.1249 -12.970627 -19.127793 -6.2671339 -13.516954 -3026.1249 0 1449800 -3026.1249 -3026.1249 1.810764 2.1935166 4.4572397 -1.2184645 -3026.1249 0 1449900 -3026.1249 -3026.1249 1.2620656 1.8040735 0.29128316 1.6908402 -3026.1249 0 1450000 -3026.1249 -3026.1249 0.024364113 -0.012957253 0.061731212 0.02431838 -3026.1249 0 1450100 -3026.1249 -3026.1249 -0.016107616 -0.029839338 0.05572928 -0.07421279 -3026.1249 0 1450161 -3026.1249 -3026.1249 0.0048133989 0.0074260478 0.0014680224 0.0055461266 -3026.1249 0 Loop time of 2.65063 on 1 procs for 691 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 = -3026.03199451 -3026.12490186 -3026.12490186 Force two-norm initial, final = 19.9894 1.00995e-05 Force max component initial, final = 18.7703 7.04451e-06 Final line search alpha, max atom move = 1 7.04451e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 71.44 Neigh | 0.39751 | 0.39751 | 0.39751 | 0.0 | 15.00 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 4.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.03 Other | | 0.2278 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 184 Dangerous builds = 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 : 1450161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450161 -3026.9775 -3026.9775 -4454.0669 2348.9317 -2650.8239 -13060.309 -3026.9775 0 1450200 -3027.016 -3027.016 -540.07567 -121.80697 -10.665022 -1487.755 -3027.016 0 1450300 -3027.0185 -3027.0185 -5.6100945 163.25723 21.900573 -201.98808 -3027.0185 0 1450400 -3027.0185 -3027.0185 6.0641369 4.4378657 7.4236531 6.3308918 -3027.0185 0 1450500 -3027.0186 -3027.0186 6.6031657 1.8019542 -4.2918246 22.299367 -3027.0186 0 1450600 -3027.0186 -3027.0186 -0.049509546 -0.062003783 -0.043809544 -0.042715311 -3027.0186 0 1450700 -3027.0186 -3027.0186 0.017494055 0.02874671 0.021130103 0.0026053529 -3027.0186 0 1450800 -3027.0186 -3027.0186 -6.8780631e-05 -8.8649461e-06 0.00039358431 -0.00059106126 -3027.0186 0 1450900 -3027.0186 -3027.0186 -3.2746079e-06 3.9488595e-05 -1.4337865e-05 -3.4974554e-05 -3027.0186 0 1451000 -3027.0186 -3027.0186 2.5451435e-08 1.4284698e-07 -3.8831897e-08 -2.7660784e-08 -3027.0186 0 1451003 -3027.0186 -3027.0186 4.0179941e-08 -8.0491774e-08 3.8770262e-07 -1.8667102e-07 -3027.0186 0 Loop time of 2.232 on 1 procs for 842 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 = -3026.97750869 -3027.01855757 -3027.01855757 Force two-norm initial, final = 13.4131 4.19247e-10 Force max component initial, final = 12.3912 3.67797e-10 Final line search alpha, max atom move = 1 3.67797e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5512 | 1.5512 | 1.5512 | 0.0 | 69.50 Neigh | 0.39742 | 0.39742 | 0.39742 | 0.0 | 17.81 Comm | 0.084046 | 0.084046 | 0.084046 | 0.0 | 3.77 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.1981 | | | 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: 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 = 227 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451003 -3027.214 -3027.214 -896.72837 1985.3571 -1726.8379 -2948.7044 -3027.214 0 1451100 -3027.2163 -3027.2163 -144.33402 -160.85578 -187.34491 -84.801374 -3027.2163 0 1451200 -3027.2163 -3027.2163 -5.3565112 -12.294276 -5.30794 1.5326821 -3027.2163 0 1451300 -3027.2163 -3027.2163 -0.24884303 0.55323684 -0.90310113 -0.39666481 -3027.2163 0 1451400 -3027.2163 -3027.2163 -0.1599516 -0.08360405 -0.35934183 -0.036908919 -3027.2163 0 1451500 -3027.2163 -3027.2163 0.10870522 0.1144003 0.22273339 -0.011018023 -3027.2163 0 1451600 -3027.2163 -3027.2163 0.040906837 0.10487233 -0.080865108 0.09871329 -3027.2163 0 1451684 -3027.2163 -3027.2163 -0.050388766 -0.16214953 0.19846045 -0.18747721 -3027.2163 0 Loop time of 2.1064 on 1 procs for 681 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 = -3027.21402034 -3027.21626744 -3027.21626744 Force two-norm initial, final = 3.85835 0.000324144 Force max component initial, final = 2.79708 0.000188258 Final line search alpha, max atom move = 1 0.000188258 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7066 | 1.7066 | 1.7066 | 0.0 | 81.02 Neigh | 0.15472 | 0.15472 | 0.15472 | 0.0 | 7.35 Comm | 0.068712 | 0.068712 | 0.068712 | 0.0 | 3.26 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Other | | 0.1753 | | | 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 = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451684 -3026.6076 -3026.6076 3170.5733 1154.1927 -671.4879 9029.0151 -3026.6076 0 1451700 -3026.6232 -3026.6232 -1285.0549 316.64042 -1508.0138 -2663.7914 -3026.6232 0 1451800 -3026.6254 -3026.6254 -14.961842 77.714655 -186.84758 64.247399 -3026.6254 0 1451900 -3026.6254 -3026.6254 3.2571813 15.498818 11.892051 -17.619325 -3026.6254 0 1452000 -3026.6254 -3026.6254 1.1309364 1.413649 0.87363034 1.1055297 -3026.6254 0 1452100 -3026.6254 -3026.6254 -0.98090067 -0.45885974 -0.91528849 -1.5685538 -3026.6254 0 1452130 -3026.6254 -3026.6254 0.40111018 0.54582011 0.30671712 0.35079331 -3026.6254 0 Loop time of 1.20377 on 1 procs for 446 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 = -3026.60756351 -3026.62541836 -3026.62541836 Force two-norm initial, final = 9.0687 0.000903141 Force max component initial, final = 8.56439 0.00051781 Final line search alpha, max atom move = 1 0.00051781 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78393 | 0.78393 | 0.78393 | 0.0 | 65.12 Neigh | 0.28691 | 0.28691 | 0.28691 | 0.0 | 23.83 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 3.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.04 Other | | 0.09429 | | | 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: 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 = 228 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 : 1452130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452130 -3025.2773 -3025.2773 7044.6261 337.95926 446.38866 20349.53 -3025.2773 0 1452200 -3025.3618 -3025.3618 -358.49802 138.38218 -581.09345 -632.78279 -3025.3618 0 1452300 -3025.3631 -3025.3631 35.782853 128.00278 -97.559649 76.905424 -3025.3631 0 1452400 -3025.3631 -3025.3631 -1.2927291 3.8336955 6.6473802 -14.359263 -3025.3631 0 1452500 -3025.3631 -3025.3631 -1.8630682 13.083962 -11.945911 -6.7272557 -3025.3631 0 1452600 -3025.3631 -3025.3631 -0.70188529 -2.0474149 -2.1300085 2.0717675 -3025.3631 0 1452700 -3025.3631 -3025.3631 -0.20938683 -0.30287258 0.050968881 -0.3762568 -3025.3631 0 1452800 -3025.3631 -3025.3631 0.0041678581 0.053065162 -0.03833386 -0.0022277277 -3025.3631 0 1452900 -3025.3631 -3025.3631 -0.00018275498 -0.00028179086 -8.3228771e-05 -0.00018324531 -3025.3631 0 1453000 -3025.3631 -3025.3631 -2.0219985e-05 -2.7352025e-05 -1.9815347e-05 -1.3492582e-05 -3025.3631 0 1453100 -3025.3631 -3025.3631 -6.1873851e-08 5.6784692e-07 9.9015905e-08 -8.5248438e-07 -3025.3631 0 1453172 -3025.3631 -3025.3631 -6.3751101e-09 -3.9367084e-09 4.6342983e-08 -6.1531605e-08 -3025.3631 0 Loop time of 2.81709 on 1 procs for 1042 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 = -3025.27727215 -3025.36314046 -3025.36314046 Force two-norm initial, final = 20.2396 8.69431e-11 Force max component initial, final = 19.3049 5.83692e-11 Final line search alpha, max atom move = 1 5.83692e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0495 | 2.0495 | 2.0495 | 0.0 | 72.75 Neigh | 0.38549 | 0.38549 | 0.38549 | 0.0 | 13.68 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 4.75 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.04 Other | | 0.2468 | | | 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: 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 = 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 : 1453172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453172 -3023.5246 -3023.5246 9562.3161 -892.16106 1236.7317 28342.378 -3023.5246 0 1453200 -3023.6729 -3023.6729 -1179.1613 -1604.1042 -249.30833 -1684.0712 -3023.6729 0 1453300 -3023.6819 -3023.6819 -106.86965 -222.99871 -42.973827 -54.63642 -3023.6819 0 1453400 -3023.6827 -3023.6827 44.216527 75.677379 70.647301 -13.675099 -3023.6827 0 1453500 -3023.6827 -3023.6827 1.6051185 -2.811526 4.9698397 2.6570418 -3023.6827 0 1453600 -3023.6827 -3023.6827 0.25961808 0.0030570946 0.28126678 0.49453037 -3023.6827 0 1453700 -3023.6827 -3023.6827 0.33815575 -0.39961242 0.69427402 0.71980566 -3023.6827 0 1453800 -3023.6827 -3023.6827 0.46793151 0.85507873 0.24885876 0.29985704 -3023.6827 0 1453828 -3023.6827 -3023.6827 0.10664852 0.030352549 0.037803755 0.25178924 -3023.6827 0 Loop time of 1.44501 on 1 procs for 656 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 = -3023.52463226 -3023.68270749 -3023.68270749 Force two-norm initial, final = 28.1961 0.000325101 Force max component initial, final = 26.8953 0.000238914 Final line search alpha, max atom move = 1 0.000238914 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94194 | 0.94194 | 0.94194 | 0.0 | 65.19 Neigh | 0.29137 | 0.29137 | 0.29137 | 0.0 | 20.16 Comm | 0.095661 | 0.095661 | 0.095661 | 0.0 | 6.62 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.1152 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 250 Dangerous builds = 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 : 1453828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453828 -3021.6441 -3021.6441 10805.023 -1357.4931 1678.7762 32093.787 -3021.6441 0 1453900 -3021.8351 -3021.8351 -1187.763 -2452.5322 -1298.458 187.70122 -3021.8351 0 1454000 -3021.8404 -3021.8404 -6.2038902 -16.141583 5.7971885 -8.2672767 -3021.8404 0 1454100 -3021.8404 -3021.8404 6.0818297 8.7538655 -1.8115851 11.303209 -3021.8404 0 1454200 -3021.8405 -3021.8405 4.7440652 -1.4662507 20.080158 -4.3817116 -3021.8405 0 1454300 -3021.8405 -3021.8405 0.09177176 -1.483645 1.5431204 0.21583989 -3021.8405 0 1454400 -3021.8405 -3021.8405 0.048966405 0.28524822 -0.097351446 -0.040997562 -3021.8405 0 1454500 -3021.8405 -3021.8405 0.039395516 0.073612627 -0.0046148222 0.049188742 -3021.8405 0 1454600 -3021.8405 -3021.8405 -6.6504589e-05 -0.00058131654 -0.00098241565 0.0013642184 -3021.8405 0 1454700 -3021.8405 -3021.8405 -1.7716923e-06 -6.2168603e-06 1.4534683e-05 -1.3632899e-05 -3021.8405 0 1454757 -3021.8405 -3021.8405 5.74662e-08 1.5664472e-07 6.0191647e-08 -4.4437766e-08 -3021.8405 0 Loop time of 2.03646 on 1 procs for 929 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 = -3021.64405714 -3021.84045167 -3021.84045167 Force two-norm initial, final = 31.9349 2.46463e-10 Force max component initial, final = 30.4673 1.48794e-10 Final line search alpha, max atom move = 1 1.48794e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 74.36 Neigh | 0.27813 | 0.27813 | 0.27813 | 0.0 | 13.66 Comm | 0.067147 | 0.067147 | 0.067147 | 0.0 | 3.30 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.05 Other | | 0.1758 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 248 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454757 -3019.8309 -3019.8309 10664.542 -2021.6829 1780.3149 32234.993 -3019.8309 0 1454800 -3020.0171 -3020.0171 -410.7532 -306.09087 -646.98801 -279.18071 -3020.0171 0 1454900 -3020.0256 -3020.0256 -240.64574 -21.872522 -654.61817 -45.44652 -3020.0256 0 1455000 -3020.0261 -3020.0261 -15.412264 -14.634134 -14.79729 -16.805368 -3020.0261 0 1455100 -3020.0261 -3020.0261 -4.9686165 -9.495922 -5.0019049 -0.40802271 -3020.0261 0 1455200 -3020.0261 -3020.0261 13.044922 15.515465 5.024136 18.595166 -3020.0261 0 1455300 -3020.0261 -3020.0261 2.1824258 0.55822652 2.865242 3.1238088 -3020.0261 0 1455376 -3020.0261 -3020.0261 0.54463672 0.42988698 0.21388506 0.99013811 -3020.0261 0 Loop time of 1.39459 on 1 procs for 619 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 = -3019.83087726 -3020.02607174 -3020.02607174 Force two-norm initial, final = 32.1002 0.00112748 Force max component initial, final = 30.6154 0.000940344 Final line search alpha, max atom move = 1 0.000940344 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88275 | 0.88275 | 0.88275 | 0.0 | 63.30 Neigh | 0.30896 | 0.30896 | 0.30896 | 0.0 | 22.15 Comm | 0.050444 | 0.050444 | 0.050444 | 0.0 | 3.62 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.1516 | | | 10.87 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: 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 = 261 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 : 1455376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455376 -3020.8386 -3020.8386 -4376.0891 -949.58743 1064.5906 -13243.271 -3020.8386 0 1455400 -3020.8742 -3020.8742 -368.53308 -982.83776 435.36341 -558.12489 -3020.8742 0 1455500 -3020.8776 -3020.8776 101.15882 151.79339 45.927036 105.75604 -3020.8776 0 1455600 -3020.8779 -3020.8779 19.774344 -17.648478 56.092998 20.878511 -3020.8779 0 1455700 -3020.8779 -3020.8779 6.3474182 10.44222 13.817014 -5.2169802 -3020.8779 0 1455800 -3020.8779 -3020.8779 3.3400522 3.7067125 3.7999007 2.5135434 -3020.8779 0 1455900 -3020.8779 -3020.8779 -0.5296525 -0.23619845 -0.49391351 -0.85884553 -3020.8779 0 1456000 -3020.8779 -3020.8779 0.011946043 -0.087974545 0.31671863 -0.19290595 -3020.8779 0 1456100 -3020.8779 -3020.8779 -0.31988051 -0.27607658 -0.3411429 -0.34242205 -3020.8779 0 1456200 -3020.8779 -3020.8779 -0.0046153302 -0.0022784277 0.00027929155 -0.011846855 -3020.8779 0 1456300 -3020.8779 -3020.8779 -0.051840493 -0.020797198 -0.078028041 -0.056696241 -3020.8779 0 1456400 -3020.8779 -3020.8779 -0.0029016668 0.012189512 -0.010740855 -0.010153658 -3020.8779 0 1456500 -3020.8779 -3020.8779 -0.000203337 -0.00023604307 -0.00015670707 -0.00021726087 -3020.8779 0 1456600 -3020.8779 -3020.8779 -2.8346091e-06 -6.1639442e-05 5.3140736e-05 -5.121814e-09 -3020.8779 0 1456700 -3020.8779 -3020.8779 -8.4439572e-07 -1.4983594e-06 -7.4211169e-07 -2.9271609e-07 -3020.8779 0 1456710 -3020.8779 -3020.8779 3.5195164e-08 -8.2581388e-08 4.1351553e-08 1.4681533e-07 -3020.8779 0 Loop time of 2.67605 on 1 procs for 1334 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 = -3020.83864307 -3020.87791944 -3020.87791944 Force two-norm initial, final = 13.2097 3.92903e-10 Force max component initial, final = 12.5838 1.39507e-10 Final line search alpha, max atom move = 1 1.39507e-10 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0695 | 2.0695 | 2.0695 | 0.0 | 77.33 Neigh | 0.27784 | 0.27784 | 0.27784 | 0.0 | 10.38 Comm | 0.087992 | 0.087992 | 0.087992 | 0.0 | 3.29 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.05 Other | | 0.2389 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 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 : 1456710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456710 -3019.0655 -3019.0655 9730.434 -2549.5895 2185.5327 29555.359 -3019.0655 0 1456800 -3019.2281 -3019.2281 -250.31191 -485.60421 -362.64764 97.31613 -3019.2281 0 1456900 -3019.2294 -3019.2294 -39.729509 -54.57135 -34.174751 -30.442428 -3019.2294 0 1457000 -3019.2295 -3019.2295 17.755986 24.107139 -19.788666 48.949485 -3019.2295 0 1457100 -3019.2295 -3019.2295 34.651058 35.077449 50.571041 18.304683 -3019.2295 0 1457200 -3019.2295 -3019.2295 -0.26390802 0.1576081 -0.30483587 -0.6444963 -3019.2295 0 1457300 -3019.2295 -3019.2295 -0.63371339 -0.7249165 -1.0949717 -0.081252004 -3019.2295 0 1457400 -3019.2295 -3019.2295 0.032388041 -0.05460515 -0.061921005 0.21369028 -3019.2295 0 1457500 -3019.2295 -3019.2295 0.00022355731 0.00027344476 -0.0025922885 0.0029895157 -3019.2295 0 1457600 -3019.2295 -3019.2295 0.00057121261 -0.00045913073 5.0867838e-05 0.0021219007 -3019.2295 0 1457700 -3019.2295 -3019.2295 8.7114054e-06 7.4413345e-06 5.7334696e-06 1.2959412e-05 -3019.2295 0 1457729 -3019.2295 -3019.2295 6.7874454e-07 2.2214934e-06 5.1394236e-06 -5.3246834e-06 -3019.2295 0 Loop time of 2.43813 on 1 procs for 1019 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 = -3019.06551275 -3019.22951898 -3019.22951898 Force two-norm initial, final = 29.4908 7.77175e-09 Force max component initial, final = 28.0774 5.05821e-09 Final line search alpha, max atom move = 1 5.05821e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8272 | 1.8272 | 1.8272 | 0.0 | 74.94 Neigh | 0.28439 | 0.28439 | 0.28439 | 0.0 | 11.66 Comm | 0.086974 | 0.086974 | 0.086974 | 0.0 | 3.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.05 Other | | 0.2382 | | | 9.77 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: 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 = 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 : 1457729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457729 -3017.6391 -3017.6391 8549.901 -2547.9984 1880.1625 26317.539 -3017.6391 0 1457800 -3017.7673 -3017.7673 575.52811 717.16659 756.7442 252.67354 -3017.7673 0 1457900 -3017.7697 -3017.7697 -99.878759 -230.80989 20.582243 -89.408631 -3017.7697 0 1458000 -3017.7697 -3017.7697 3.5884761 3.2137148 3.5087481 4.0429655 -3017.7697 0 1458100 -3017.7697 -3017.7697 -2.9948704 0.156768 -11.879907 2.7385278 -3017.7697 0 1458200 -3017.7697 -3017.7697 1.7496312 -0.57571461 0.98906066 4.8355476 -3017.7697 0 1458300 -3017.7697 -3017.7697 -0.97187259 -2.8218879 -1.0266145 0.93288464 -3017.7697 0 1458400 -3017.7697 -3017.7697 -0.40616749 -0.89658946 0.52096031 -0.84287331 -3017.7697 0 1458500 -3017.7697 -3017.7697 0.15481692 -0.20623799 0.81522319 -0.14453444 -3017.7697 0 1458600 -3017.7697 -3017.7697 -0.00047191764 -0.0011080456 -0.00039111434 8.3406982e-05 -3017.7697 0 1458700 -3017.7697 -3017.7697 2.1556116e-05 -1.3238138e-05 3.2494133e-05 4.5412353e-05 -3017.7697 0 1458766 -3017.7697 -3017.7697 1.5795679e-05 2.5415224e-05 2.3283652e-05 -1.3118377e-06 -3017.7697 0 Loop time of 3.40473 on 1 procs for 1037 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 = -3017.63909093 -3017.76973088 -3017.76973088 Force two-norm initial, final = 26.2813 3.43454e-08 Force max component initial, final = 25.0125 2.41664e-08 Final line search alpha, max atom move = 1 2.41664e-08 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4271 | 2.4271 | 2.4271 | 0.0 | 71.29 Neigh | 0.5145 | 0.5145 | 0.5145 | 0.0 | 15.11 Comm | 0.13976 | 0.13976 | 0.13976 | 0.0 | 4.10 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.04 Other | | 0.3219 | | | 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: 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 = 263 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 : 1458766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458766 -3016.4372 -3016.4372 7364.3104 -2130.4531 1610.8685 22612.516 -3016.4372 0 1458800 -3016.5279 -3016.5279 412.34888 170.73642 70.830124 995.48011 -3016.5279 0 1458900 -3016.5333 -3016.5333 -78.939139 -24.908173 -104.22357 -107.68568 -3016.5333 0 1459000 -3016.5334 -3016.5334 -36.367701 -29.852548 -8.4969781 -70.753576 -3016.5334 0 1459100 -3016.5334 -3016.5334 -22.072819 -28.398432 -39.894216 2.0741899 -3016.5334 0 1459200 -3016.5334 -3016.5334 -5.0003386 4.9216707 -12.217376 -7.7053102 -3016.5334 0 1459300 -3016.5334 -3016.5334 -0.032069993 0.57511403 -0.20909975 -0.46222426 -3016.5334 0 1459400 -3016.5334 -3016.5334 0.1087962 -0.016242041 0.32678505 0.015845591 -3016.5334 0 1459477 -3016.5334 -3016.5334 0.010377289 0.029897609 0.015065688 -0.01383143 -3016.5334 0 Loop time of 2.14796 on 1 procs for 711 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 = -3016.43721526 -3016.53340149 -3016.53340149 Force two-norm initial, final = 22.5571 4.56042e-05 Force max component initial, final = 21.4998 2.8438e-05 Final line search alpha, max atom move = 1 2.8438e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6162 | 1.6162 | 1.6162 | 0.0 | 75.24 Neigh | 0.28715 | 0.28715 | 0.28715 | 0.0 | 13.37 Comm | 0.082062 | 0.082062 | 0.082062 | 0.0 | 3.82 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.04 Other | | 0.1616 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1459477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459477 -3015.4697 -3015.4697 5949.5026 -1877.131 1272.7846 18452.854 -3015.4697 0 1459500 -3015.5269 -3015.5269 -37.860367 210.10402 -627.95687 304.27175 -3015.5269 0 1459600 -3015.5335 -3015.5335 -177.46209 22.593441 -185.28411 -369.69561 -3015.5335 0 1459700 -3015.5337 -3015.5337 3.6314825 34.442279 -16.538195 -7.0096369 -3015.5337 0 1459800 -3015.5338 -3015.5338 7.7384917 -8.8733357 19.697026 12.391785 -3015.5338 0 1459900 -3015.5338 -3015.5338 0.17554288 0.041281288 -1.2775171 1.7628645 -3015.5338 0 1460000 -3015.5338 -3015.5338 0.21410829 0.21877722 0.23332097 0.1902267 -3015.5338 0 1460100 -3015.5338 -3015.5338 -0.57229237 -0.40183374 -0.77120196 -0.54384142 -3015.5338 0 1460200 -3015.5338 -3015.5338 -0.05240623 -0.060230861 -0.045609593 -0.051378237 -3015.5338 0 1460300 -3015.5338 -3015.5338 -0.00011358106 -8.3577488e-05 -0.00020442594 -5.2739741e-05 -3015.5338 0 1460400 -3015.5338 -3015.5338 -9.5788609e-08 -2.1952449e-07 1.4647941e-07 -2.1432074e-07 -3015.5338 0 1460462 -3015.5338 -3015.5338 7.0504841e-09 -2.2243285e-10 -2.5627675e-09 2.3936653e-08 -3015.5338 0 Loop time of 3.40421 on 1 procs for 985 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 = -3015.46970946 -3015.53375304 -3015.53375304 Force two-norm initial, final = 18.4038 4.27576e-11 Force max component initial, final = 17.5511 2.27667e-11 Final line search alpha, max atom move = 1 2.27667e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5848 | 2.5848 | 2.5848 | 0.0 | 75.93 Neigh | 0.42659 | 0.42659 | 0.42659 | 0.0 | 12.53 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 3.46 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.03 Other | | 0.2736 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 222 Dangerous builds = 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 : 1460462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460462 -3014.7352 -3014.7352 4441.9442 -1545.5702 928.70382 13942.699 -3014.7352 0 1460500 -3014.7708 -3014.7708 369.19141 195.01858 376.09293 536.46273 -3014.7708 0 1460600 -3014.7726 -3014.7726 -146.33633 -9.4325606 -209.98486 -219.59155 -3014.7726 0 1460700 -3014.7726 -3014.7726 5.7053803 0.98963845 -25.902414 42.028917 -3014.7726 0 1460800 -3014.7726 -3014.7726 1.5567681 1.454761 0.82807721 2.3874661 -3014.7726 0 1460900 -3014.7726 -3014.7726 -0.0050373929 0.019112213 -0.028216332 -0.0060080588 -3014.7726 0 1461000 -3014.7726 -3014.7726 -0.0010404182 -0.0011632926 -5.3518615e-05 -0.0019044434 -3014.7726 0 1461100 -3014.7726 -3014.7726 -0.00020733231 -0.00037203942 -0.0003180496 6.8092083e-05 -3014.7726 0 1461167 -3014.7726 -3014.7726 5.5082554e-08 -3.3961313e-07 -3.5886018e-07 8.6372098e-07 -3014.7726 0 Loop time of 1.43455 on 1 procs for 705 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 = -3014.73524942 -3014.77261534 -3014.77261534 Force two-norm initial, final = 13.9185 2.94351e-09 Force max component initial, final = 13.2652 8.21751e-10 Final line search alpha, max atom move = 1 8.21751e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 73.38 Neigh | 0.18315 | 0.18315 | 0.18315 | 0.0 | 12.77 Comm | 0.062318 | 0.062318 | 0.062318 | 0.0 | 4.34 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.05 Other | | 0.1355 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1461167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461167 -3014.2294 -3014.2294 2984.3228 -1232.253 635.31016 9549.9112 -3014.2294 0 1461200 -3014.2459 -3014.2459 66.462513 283.45 -217.95696 133.8945 -3014.2459 0 1461300 -3014.2472 -3014.2472 -12.204582 -29.094459 -13.801481 6.2821932 -3014.2472 0 1461400 -3014.2472 -3014.2472 -1.306931 -4.8242812 -2.0269483 2.9304364 -3014.2472 0 1461500 -3014.2472 -3014.2472 3.6822608 11.908536 -1.4028059 0.54105221 -3014.2472 0 1461600 -3014.2472 -3014.2472 0.057421406 0.15775076 0.13614836 -0.1216349 -3014.2472 0 1461700 -3014.2472 -3014.2472 0.046178639 0.0083291599 -0.006708931 0.13691569 -3014.2472 0 1461800 -3014.2472 -3014.2472 0.087154783 0.084998624 0.14493689 0.031528839 -3014.2472 0 1461900 -3014.2472 -3014.2472 -0.041981217 -0.0451369 -0.031984213 -0.048822537 -3014.2472 0 1462000 -3014.2472 -3014.2472 0.00095514696 0.00040332339 0.0017537763 0.00070834114 -3014.2472 0 1462100 -3014.2472 -3014.2472 1.2802026e-07 1.2741836e-06 1.8671761e-06 -2.7572989e-06 -3014.2472 0 1462126 -3014.2472 -3014.2472 -2.6990664e-07 1.3579125e-08 3.2882495e-07 -1.152124e-06 -3014.2472 0 Loop time of 2.10371 on 1 procs for 959 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 = -3014.22937763 -3014.24723508 -3014.24723508 Force two-norm initial, final = 9.55219 2.80754e-09 Force max component initial, final = 9.08796 1.09639e-09 Final line search alpha, max atom move = 1 1.09639e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5555 | 1.5555 | 1.5555 | 0.0 | 73.94 Neigh | 0.23572 | 0.23572 | 0.23572 | 0.0 | 11.21 Comm | 0.093826 | 0.093826 | 0.093826 | 0.0 | 4.46 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.05 Other | | 0.2173 | | | 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: 59672 ave 59672 max 59672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59672 Ave neighs/atom = 514.414 Neighbor list builds = 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 : 1462126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462126 -3013.9496 -3013.9496 1793.3068 -437.15586 399.79904 5417.2772 -3013.9496 0 1462200 -3013.9551 -3013.9551 -55.829537 133.03823 -389.88976 89.362922 -3013.9551 0 1462300 -3013.9552 -3013.9552 -56.075769 -88.128751 -32.764646 -47.333912 -3013.9552 0 1462400 -3013.9552 -3013.9552 -4.9617116 2.1590734 -0.19679874 -16.84741 -3013.9552 0 1462500 -3013.9552 -3013.9552 2.1824752 0.11641744 3.2897836 3.1412244 -3013.9552 0 1462600 -3013.9552 -3013.9552 0.34402334 0.41581378 0.73016579 -0.11390955 -3013.9552 0 1462700 -3013.9552 -3013.9552 0.046450327 0.06992201 0.041185536 0.028243436 -3013.9552 0 1462800 -3013.9552 -3013.9552 0.0062481683 -0.0057035289 -0.00058596544 0.025033999 -3013.9552 0 1462900 -3013.9552 -3013.9552 3.6571919e-07 -2.3361448e-06 2.3697662e-06 1.0635362e-06 -3013.9552 0 1462910 -3013.9552 -3013.9552 1.745183e-06 2.6221431e-06 5.5641753e-07 2.0569885e-06 -3013.9552 0 Loop time of 2.45937 on 1 procs for 784 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 = -3013.94955618 -3013.95523394 -3013.95523394 Force two-norm initial, final = 5.38805 3.79734e-09 Force max component initial, final = 5.15604 2.49594e-09 Final line search alpha, max atom move = 1 2.49594e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8711 | 1.8711 | 1.8711 | 0.0 | 76.08 Neigh | 0.26475 | 0.26475 | 0.26475 | 0.0 | 10.76 Comm | 0.066458 | 0.066458 | 0.066458 | 0.0 | 2.70 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.04 Other | | 0.2559 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 177 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 : 1462910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462910 -3013.8924 -3013.8924 282.72319 -219.05778 51.861527 1015.3658 -3013.8924 0 1463000 -3013.8927 -3013.8927 -50.446468 -47.189196 -33.557836 -70.59237 -3013.8927 0 1463100 -3013.8927 -3013.8927 -0.2585756 -0.35301079 -0.32653468 -0.096181315 -3013.8927 0 1463196 -3013.8927 -3013.8927 -0.056079633 -0.23600814 -0.070538558 0.13830779 -3013.8927 0 Loop time of 1.21135 on 1 procs for 286 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 = -3013.89244712 -3013.89268689 -3013.89268689 Force two-norm initial, final = 1.03612 0.000316715 Force max component initial, final = 0.966493 0.000224653 Final line search alpha, max atom move = 1 0.000224653 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85932 | 0.85932 | 0.85932 | 0.0 | 70.94 Neigh | 0.2218 | 0.2218 | 0.2218 | 0.0 | 18.31 Comm | 0.064761 | 0.064761 | 0.064761 | 0.0 | 5.35 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.03 Other | | 0.06503 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463196 -3014.0596 -3014.0596 -836.35245 502.28929 -139.06695 -2872.2797 -3014.0596 0 1463200 -3014.0606 -3014.0606 1474.6734 1642.072 2784.8998 -2.9516591 -3014.0606 0 1463300 -3014.0613 -3014.0613 1.105393 -9.0331362 -11.490464 23.839779 -3014.0613 0 1463400 -3014.0613 -3014.0613 10.17262 3.5448821 14.100368 12.87261 -3014.0613 0 1463500 -3014.0613 -3014.0613 0.69840116 -0.92809697 1.5913669 1.4319336 -3014.0613 0 1463600 -3014.0613 -3014.0613 -0.0025075938 0.080217738 -0.012053932 -0.075686587 -3014.0613 0 1463659 -3014.0613 -3014.0613 -0.0019461481 -0.003040976 -0.0018551312 -0.00094233697 -3014.0613 0 Loop time of 1.38417 on 1 procs for 463 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 = -3014.05960556 -3014.0613284 -3014.0613284 Force two-norm initial, final = 2.89026 5.11428e-06 Force max component initial, final = 2.73407 2.89449e-06 Final line search alpha, max atom move = 1 2.89449e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97071 | 0.97071 | 0.97071 | 0.0 | 70.13 Neigh | 0.22211 | 0.22211 | 0.22211 | 0.0 | 16.05 Comm | 0.067342 | 0.067342 | 0.067342 | 0.0 | 4.87 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.04 Other | | 0.1233 | | | 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: 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 = 119 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 : 1463659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463659 -3014.4502 -3014.4502 -2176.3609 824.42522 -461.4324 -6892.0754 -3014.4502 0 1463700 -3014.4596 -3014.4596 -141.57524 198.53436 189.24795 -812.50801 -3014.4596 0 1463800 -3014.4601 -3014.4601 -12.014782 -19.408897 -16.189115 -0.44633491 -3014.4601 0 1463900 -3014.4601 -3014.4601 4.1703479 1.9008876 10.731778 -0.12162196 -3014.4601 0 1464000 -3014.4601 -3014.4601 19.504276 32.135962 2.9945111 23.382356 -3014.4601 0 1464100 -3014.4601 -3014.4601 0.0084610432 0.1769777 -0.06008365 -0.091510925 -3014.4601 0 1464200 -3014.4601 -3014.4601 0.025866195 0.03335493 0.036845718 0.0073979388 -3014.4601 0 1464222 -3014.4601 -3014.4601 0.014932631 0.022381823 0.017895283 0.0045207867 -3014.4601 0 Loop time of 1.64578 on 1 procs for 563 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 = -3014.45024049 -3014.46014694 -3014.46014694 Force two-norm initial, final = 6.8832 4.17456e-05 Force max component initial, final = 6.56013 2.1301e-05 Final line search alpha, max atom move = 1 2.1301e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 66.30 Neigh | 0.32788 | 0.32788 | 0.32788 | 0.0 | 19.92 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 6.95 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.04 Other | | 0.1115 | | | 6.77 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: 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 = 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 : 1464222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464222 -3015.0675 -3015.0675 -3435.7017 1146.5017 -721.62975 -10731.977 -3015.0675 0 1464300 -3015.0914 -3015.0914 -51.634064 -121.27348 -2.5391651 -31.089551 -3015.0914 0 1464400 -3015.092 -3015.092 9.0192007 -14.333937 24.653451 16.738089 -3015.092 0 1464500 -3015.092 -3015.092 4.3178113 6.1593505 7.8742451 -1.0801617 -3015.092 0 1464600 -3015.092 -3015.092 -1.5261675 -2.1302721 -1.2390762 -1.2091541 -3015.092 0 1464700 -3015.092 -3015.092 0.33460981 -0.22685598 0.34639607 0.88428934 -3015.092 0 1464800 -3015.092 -3015.092 0.22159106 0.15553192 0.52879265 -0.019551395 -3015.092 0 1464900 -3015.092 -3015.092 0.0071909204 0.16598233 0.017694027 -0.16210359 -3015.092 0 1464954 -3015.092 -3015.092 0.016593246 -0.037010324 0.064972971 0.021817091 -3015.092 0 Loop time of 2.36394 on 1 procs for 732 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 = -3015.06745575 -3015.09197824 -3015.09197824 Force two-norm initial, final = 10.7059 8.29163e-05 Force max component initial, final = 10.2139 6.18256e-05 Final line search alpha, max atom move = 1 6.18256e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 71.75 Neigh | 0.37379 | 0.37379 | 0.37379 | 0.0 | 15.81 Comm | 0.11627 | 0.11627 | 0.11627 | 0.0 | 4.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.04 Other | | 0.1768 | | | 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: 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 = 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 : 1464954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464954 -3015.9156 -3015.9156 -4715.177 1441.1814 -1047.7902 -14538.922 -3015.9156 0 1465000 -3015.9586 -3015.9586 -869.91127 276.15091 -1536.6165 -1349.2682 -3015.9586 0 1465100 -3015.961 -3015.961 -21.08295 15.554808 -57.179425 -21.624232 -3015.961 0 1465200 -3015.9611 -3015.9611 -23.616467 -71.953786 15.656548 -14.552162 -3015.9611 0 1465300 -3015.9611 -3015.9611 -4.7795746 -1.6772935 -5.4054112 -7.256019 -3015.9611 0 1465400 -3015.9611 -3015.9611 0.19608287 -0.22651595 0.23796404 0.57680051 -3015.9611 0 1465500 -3015.9611 -3015.9611 -0.37662871 -0.47882504 -0.32147157 -0.32958951 -3015.9611 0 1465600 -3015.9611 -3015.9611 -0.0041813182 0.2836583 -0.020418807 -0.27578345 -3015.9611 0 1465700 -3015.9611 -3015.9611 0.013666662 0.034102317 0.037528565 -0.030630897 -3015.9611 0 1465800 -3015.9611 -3015.9611 -0.00021550841 -0.010201934 0.001148856 0.0084065531 -3015.9611 0 1465900 -3015.9611 -3015.9611 0.00028869894 0.00010211466 0.00056600536 0.00019797681 -3015.9611 0 1465981 -3015.9611 -3015.9611 1.0835659e-06 4.4597476e-06 -9.072491e-07 -3.0180094e-07 -3015.9611 0 Loop time of 2.67817 on 1 procs for 1027 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 = -3015.91559064 -3015.96109744 -3015.96109744 Force two-norm initial, final = 14.4927 7.02136e-09 Force max component initial, final = 13.8344 4.24241e-09 Final line search alpha, max atom move = 1 4.24241e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9279 | 1.9279 | 1.9279 | 0.0 | 71.98 Neigh | 0.37346 | 0.37346 | 0.37346 | 0.0 | 13.94 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 5.59 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.04 Other | | 0.2257 | | | 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: 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 = 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 : 1465981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465981 -3016.9971 -3016.9971 -5896.4958 1680.2189 -1285.0332 -18084.673 -3016.9971 0 1466000 -3017.0592 -3017.0592 -2444.6985 -7557.3065 1597.9882 -1374.7771 -3017.0592 0 1466100 -3017.0689 -3017.0689 -455.58494 -243.96852 -499.39855 -623.38774 -3017.0689 0 1466200 -3017.0691 -3017.0691 7.317565 2.2050082 -21.458986 41.206673 -3017.0691 0 1466300 -3017.0691 -3017.0691 2.9585847 2.7054204 3.1159629 3.0543709 -3017.0691 0 1466400 -3017.0691 -3017.0691 1.9328138 2.5623502 0.98325564 2.2528357 -3017.0691 0 1466500 -3017.0691 -3017.0691 0.70551071 1.0221662 1.2275296 -0.13316367 -3017.0691 0 1466600 -3017.0691 -3017.0691 0.0081068522 0.29458268 0.045290026 -0.31555215 -3017.0691 0 1466700 -3017.0691 -3017.0691 0.69191296 0.67249365 0.19065936 1.2125859 -3017.0691 0 1466800 -3017.0691 -3017.0691 0.00061331413 0.0034767306 0.00078261027 -0.0024193984 -3017.0691 0 1466900 -3017.0691 -3017.0691 3.4382469e-05 2.4520861e-05 0.00022226086 -0.00014363431 -3017.0691 0 1467000 -3017.0691 -3017.0691 1.6179501e-07 -3.5584692e-08 7.862063e-07 -2.6523659e-07 -3017.0691 0 1467046 -3017.0691 -3017.0691 1.3730265e-07 1.3281206e-07 1.0284817e-07 1.7624771e-07 -3017.0691 0 Loop time of 3.03611 on 1 procs for 1065 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 = -3016.99710741 -3017.06908769 -3017.06908769 Force two-norm initial, final = 18.0195 3.41032e-10 Force max component initial, final = 17.2038 1.67665e-10 Final line search alpha, max atom move = 1 1.67665e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3441 | 2.3441 | 2.3441 | 0.0 | 77.21 Neigh | 0.27806 | 0.27806 | 0.27806 | 0.0 | 9.16 Comm | 0.088664 | 0.088664 | 0.088664 | 0.0 | 2.92 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.04 Other | | 0.3237 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 188 Dangerous builds = 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 : 1467046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467046 -3018.3089 -3018.3089 -6868.9059 1962.205 -1467.2284 -21101.694 -3018.3089 0 1467100 -3018.4051 -3018.4051 578.02741 -636.62097 1022.7497 1347.9535 -3018.4051 0 1467200 -3018.4098 -3018.4098 -168.11735 -95.239821 -257.23527 -151.87698 -3018.4098 0 1467300 -3018.41 -3018.41 22.573304 71.15647 15.025881 -18.462438 -3018.41 0 1467400 -3018.41 -3018.41 18.45707 13.30286 23.812387 18.255962 -3018.41 0 1467500 -3018.41 -3018.41 -2.3510889 -1.8854199 -6.246611 1.0787642 -3018.41 0 1467600 -3018.41 -3018.41 0.11465953 1.4988408 0.34502566 -1.4998879 -3018.41 0 1467700 -3018.41 -3018.41 -0.0027476967 0.026296265 0.0037452939 -0.038284649 -3018.41 0 1467800 -3018.41 -3018.41 -0.0015766385 -0.0013029164 -0.0018214564 -0.0016055426 -3018.41 0 1467900 -3018.41 -3018.41 -0.00013762047 -0.0001753674 -0.00011965829 -0.0001178357 -3018.41 0 1468000 -3018.41 -3018.41 6.5150923e-07 2.686755e-06 -2.2417673e-07 -5.0805063e-07 -3018.41 0 1468040 -3018.41 -3018.41 3.1072858e-08 -6.3769326e-08 7.0456261e-08 8.6531639e-08 -3018.41 0 Loop time of 3.60603 on 1 procs for 994 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 = -3018.30891073 -3018.40998439 -3018.40998439 Force two-norm initial, final = 21.0427 1.63551e-10 Force max component initial, final = 20.0674 8.22917e-11 Final line search alpha, max atom move = 1 8.22917e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6103 | 2.6103 | 2.6103 | 0.0 | 72.39 Neigh | 0.47794 | 0.47794 | 0.47794 | 0.0 | 13.25 Comm | 0.18331 | 0.18331 | 0.18331 | 0.0 | 5.08 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.03 Other | | 0.3329 | | | 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: 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 = 251 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 : 1468040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468040 -3019.8291 -3019.8291 -7783.6452 2043.6538 -1666.9242 -23727.665 -3019.8291 0 1468100 -3019.9544 -3019.9544 171.05707 216.97162 -31.597336 327.79693 -3019.9544 0 1468200 -3019.9598 -3019.9598 -67.5935 70.431549 -209.1858 -64.026247 -3019.9598 0 1468300 -3019.9598 -3019.9598 -13.072449 -11.221605 -19.172703 -8.8230385 -3019.9598 0 1468400 -3019.9598 -3019.9598 0.34877806 -0.49116647 1.8573084 -0.31980773 -3019.9598 0 1468500 -3019.9598 -3019.9598 -0.65801007 -0.0072144836 -0.7042307 -1.262585 -3019.9598 0 1468600 -3019.9598 -3019.9598 -1.2116819 -2.1627817 -0.16864659 -1.3036173 -3019.9598 0 1468700 -3019.9598 -3019.9598 0.082831607 0.56195124 -0.1677787 -0.14567772 -3019.9598 0 1468800 -3019.9598 -3019.9598 -0.095898036 -0.083784491 -0.054057029 -0.14985259 -3019.9598 0 1468900 -3019.9598 -3019.9598 0.0026501607 0.012635336 -0.006829325 0.0021444706 -3019.9598 0 1469000 -3019.9598 -3019.9598 -0.0052566198 -0.0062671755 -0.015867632 0.0063649482 -3019.9598 0 1469100 -3019.9598 -3019.9598 0.0001966947 0.0086060013 -0.0094054804 0.0013895632 -3019.9598 0 1469200 -3019.9598 -3019.9598 -7.6900058e-07 -8.7438095e-07 -6.7760514e-07 -7.5501566e-07 -3019.9598 0 1469216 -3019.9598 -3019.9598 3.1838562e-08 -5.8864895e-09 1.2171754e-07 -2.031536e-08 -3019.9598 0 Loop time of 3.46842 on 1 procs for 1176 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.82907819 -3019.95984396 -3019.95984396 Force two-norm initial, final = 23.6591 4.3945e-10 Force max component initial, final = 22.5561 1.15665e-10 Final line search alpha, max atom move = 1 1.15665e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3719 | 2.3719 | 2.3719 | 0.0 | 68.39 Neigh | 0.66222 | 0.66222 | 0.66222 | 0.0 | 19.09 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 3.47 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.04 Other | | 0.3123 | | | 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: 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 = 268 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 : 1469216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469216 -3021.515 -3021.515 -8428.5125 1974.9576 -1864.8396 -25395.655 -3021.515 0 1469300 -3021.6657 -3021.6657 179.52855 10.059798 -53.955984 582.48184 -3021.6657 0 1469400 -3021.6686 -3021.6686 0.28686938 43.000074 -29.567556 -12.57191 -3021.6686 0 1469500 -3021.6686 -3021.6686 1.7695453 6.1833543 -0.47802959 -0.39668878 -3021.6686 0 1469600 -3021.6686 -3021.6686 -1.2873275 0.61917617 1.903564 -6.3847225 -3021.6686 0 1469700 -3021.6686 -3021.6686 -0.63005375 -1.8366193 -1.30294 1.249398 -3021.6686 0 1469800 -3021.6686 -3021.6686 -0.016223506 0.10467011 -0.11910678 -0.034233846 -3021.6686 0 1469900 -3021.6686 -3021.6686 0.0012357427 -0.0037838743 0.0047413067 0.0027497957 -3021.6686 0 1469954 -3021.6686 -3021.6686 0.00015799492 0.00013598062 0.0001814427 0.00015656145 -3021.6686 0 Loop time of 1.86499 on 1 procs for 738 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 = -3021.51501545 -3021.6686023 -3021.6686023 Force two-norm initial, final = 25.3297 2.65917e-07 Force max component initial, final = 24.1315 1.72345e-07 Final line search alpha, max atom move = 1 1.72345e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 66.41 Neigh | 0.36625 | 0.36625 | 0.36625 | 0.0 | 19.64 Comm | 0.10376 | 0.10376 | 0.10376 | 0.0 | 5.56 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.1555 | | | 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: 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 = 246 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469954 -3023.2734 -3023.2734 -8489.0057 1825.8734 -1718.521 -25574.369 -3023.2734 0 1470000 -3023.4234 -3023.4234 320.0286 432.93525 516.97215 10.178406 -3023.4234 0 1470100 -3023.4311 -3023.4311 -847.95818 -1098.6686 -366.66876 -1078.5372 -3023.4311 0 1470200 -3023.4325 -3023.4325 -60.198462 -118.29194 -88.24741 25.943968 -3023.4325 0 1470300 -3023.4326 -3023.4326 32.61585 35.81769 28.924694 33.105165 -3023.4326 0 1470400 -3023.4326 -3023.4326 -4.84786 -2.3489709 -6.7038732 -5.4907359 -3023.4326 0 1470500 -3023.4326 -3023.4326 -0.069780092 -0.011460914 -0.13740276 -0.060476601 -3023.4326 0 1470600 -3023.4326 -3023.4326 -9.0329121e-05 0.00057485278 -0.00053464237 -0.00031119778 -3023.4326 0 1470700 -3023.4326 -3023.4326 -9.3275898e-06 -8.8543999e-05 4.3629633e-05 1.6931596e-05 -3023.4326 0 1470774 -3023.4326 -3023.4326 -1.0651235e-07 -1.5364385e-07 7.4174304e-08 -2.4006752e-07 -3023.4326 0 Loop time of 2.72756 on 1 procs for 820 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 = -3023.27342738 -3023.43256584 -3023.43256584 Force two-norm initial, final = 25.5058 5.04834e-10 Force max component initial, final = 24.2905 2.2803e-10 Final line search alpha, max atom move = 1 2.2803e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9029 | 1.9029 | 1.9029 | 0.0 | 69.76 Neigh | 0.51454 | 0.51454 | 0.51454 | 0.0 | 18.86 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 3.82 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.04 Other | | 0.2049 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 294 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 : 1470774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470774 -3024.9424 -3024.9424 -7910.659 1430.065 -1605.6021 -23556.44 -3024.9424 0 1470800 -3025.0662 -3025.0662 -383.66398 -2945.2741 3366.3079 -1572.0258 -3025.0662 0 1470900 -3025.0777 -3025.0777 -1284.7034 892.51585 -2918.7792 -1827.8467 -3025.0777 0 1471000 -3025.0783 -3025.0783 -36.201704 -11.705937 -73.357295 -23.54188 -3025.0783 0 1471100 -3025.0783 -3025.0783 -11.742611 -24.259272 7.9292452 -18.897807 -3025.0783 0 1471200 -3025.0783 -3025.0783 -4.0846641 9.653716 -7.7709062 -14.136802 -3025.0783 0 1471300 -3025.0783 -3025.0783 0.9584811 -1.1525526 1.1889158 2.8390801 -3025.0783 0 1471400 -3025.0783 -3025.0783 -0.21558392 -0.65862533 -0.082953527 0.094827101 -3025.0783 0 1471500 -3025.0783 -3025.0783 -0.0056541785 0.084951878 -0.001299609 -0.1006148 -3025.0783 0 1471600 -3025.0783 -3025.0783 0.0035049822 -0.0096730483 0.017923417 0.0022645773 -3025.0783 0 1471636 -3025.0783 -3025.0783 0.00063663948 -0.003997648 -0.0015963982 0.0075039646 -3025.0783 0 Loop time of 3.09628 on 1 procs for 862 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 = -3024.94241414 -3025.07833963 -3025.07833963 Force two-norm initial, final = 23.4934 1.0541e-05 Force max component initial, final = 22.364 7.12466e-06 Final line search alpha, max atom move = 1 7.12466e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2051 | 2.2051 | 2.2051 | 0.0 | 71.22 Neigh | 0.48983 | 0.48983 | 0.48983 | 0.0 | 15.82 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 4.92 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.03 Other | | 0.2478 | | | 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: 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 = 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 : 1471636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471636 -3026.2787 -3026.2787 -6366.8608 645.09626 -1164.8731 -18580.806 -3026.2787 0 1471700 -3026.3594 -3026.3594 -175.63304 68.976098 -42.787008 -553.08822 -3026.3594 0 1471800 -3026.3615 -3026.3615 -373.71111 -380.65398 -392.69343 -347.78591 -3026.3615 0 1471900 -3026.3616 -3026.3616 4.5146864 5.1363761 11.671595 -3.2639122 -3026.3616 0 1472000 -3026.3616 -3026.3616 -0.68116284 1.1758942 -0.40711694 -2.8122658 -3026.3616 0 1472100 -3026.3616 -3026.3616 -0.23684805 0.16183106 -0.71461555 -0.15775966 -3026.3616 0 1472200 -3026.3616 -3026.3616 0.055781605 0.045700864 0.24754103 -0.12589707 -3026.3616 0 1472300 -3026.3616 -3026.3616 0.0066093869 0.0059806665 0.01355054 0.0002969545 -3026.3616 0 1472400 -3026.3616 -3026.3616 0.0051305306 -0.041872421 0.0055667603 0.051697253 -3026.3616 0 1472500 -3026.3616 -3026.3616 1.2728927e-05 -0.00014317636 -1.0232804e-05 0.00019159595 -3026.3616 0 1472600 -3026.3616 -3026.3616 1.0016543e-07 -5.8102483e-07 6.8717783e-07 1.9434329e-07 -3026.3616 0 1472608 -3026.3616 -3026.3616 8.2722254e-06 1.0458355e-05 1.3517983e-05 8.4033831e-07 -3026.3616 0 Loop time of 2.56764 on 1 procs for 972 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 = -3026.27874992 -3026.36157493 -3026.36157493 Force two-norm initial, final = 18.4985 1.62999e-08 Force max component initial, final = 17.6333 1.28255e-08 Final line search alpha, max atom move = 1 1.28255e-08 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9105 | 1.9105 | 1.9105 | 0.0 | 74.41 Neigh | 0.32952 | 0.32952 | 0.32952 | 0.0 | 12.83 Comm | 0.082238 | 0.082238 | 0.082238 | 0.0 | 3.20 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.04 Other | | 0.2441 | | | 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: 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 = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472608 -3026.9982 -3026.9982 -3324.4706 -32.898824 -296.7939 -9643.7191 -3026.9982 0 1472700 -3027.0198 -3027.0198 -314.74934 -775.94153 -773.73573 605.42924 -3027.0198 0 1472800 -3027.0202 -3027.0202 5.3577269 6.8397413 4.4824421 4.7509973 -3027.0202 0 1472900 -3027.0202 -3027.0202 37.552458 31.621295 3.0072212 78.028857 -3027.0202 0 1473000 -3027.0202 -3027.0202 0.91792544 1.7351845 -0.7524598 1.7710516 -3027.0202 0 1473100 -3027.0202 -3027.0202 -0.61180403 -2.2867875 1.3501879 -0.89881246 -3027.0202 0 1473200 -3027.0202 -3027.0202 -0.24129083 0.10398069 -0.78554803 -0.042305144 -3027.0202 0 1473300 -3027.0202 -3027.0202 0.32099327 1.0096317 -0.76838562 0.72173368 -3027.0202 0 1473400 -3027.0202 -3027.0202 0.16884947 0.039022825 0.24216837 0.22535721 -3027.0202 0 1473500 -3027.0202 -3027.0202 0.00029452727 -0.0031886764 0.0020613245 0.0020109337 -3027.0202 0 1473600 -3027.0202 -3027.0202 5.6422414e-06 -3.7871807e-06 3.5248326e-05 -1.4534421e-05 -3027.0202 0 1473695 -3027.0202 -3027.0202 1.2994549e-06 1.9704254e-06 5.9450414e-07 1.3334351e-06 -3027.0202 0 Loop time of 2.6029 on 1 procs for 1087 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 = -3026.99818751 -3027.02018925 -3027.02018925 Force two-norm initial, final = 9.59423 2.64152e-09 Force max component initial, final = 9.14923 1.86901e-09 Final line search alpha, max atom move = 1 1.86901e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0172 | 2.0172 | 2.0172 | 0.0 | 77.50 Neigh | 0.23377 | 0.23377 | 0.23377 | 0.0 | 8.98 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 4.10 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.05 Other | | 0.2439 | | | 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 206 Dangerous builds = 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 : 1473695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473695 -3026.9 -3026.9 643.32883 -762.64655 833.61892 1859.0141 -3026.9 0 1473700 -3026.9005 -3026.9005 -1273.3525 -2260.3836 184.38794 -1744.0617 -3026.9005 0 1473800 -3026.9008 -3026.9008 -43.752926 26.743444 -99.81114 -58.191081 -3026.9008 0 1473900 -3026.9008 -3026.9008 3.063022 2.9436426 4.9241186 1.3213047 -3026.9008 0 1474000 -3026.9008 -3026.9008 1.5912769 1.6934172 1.3943263 1.6860871 -3026.9008 0 1474100 -3026.9008 -3026.9008 -0.047152897 -0.051793764 -0.050047974 -0.039616952 -3026.9008 0 1474200 -3026.9008 -3026.9008 -0.0020900966 0.013309427 -0.011634339 -0.0079453772 -3026.9008 0 1474300 -3026.9008 -3026.9008 -0.00016396223 -0.00021810285 -0.00014607973 -0.00012770411 -3026.9008 0 1474400 -3026.9008 -3026.9008 -2.4481319e-07 -1.231116e-07 -1.2800508e-07 -4.8332289e-07 -3026.9008 0 1474462 -3026.9008 -3026.9008 -1.3775935e-07 2.0605457e-07 -1.9090083e-07 -4.284318e-07 -3026.9008 0 Loop time of 2.07916 on 1 procs for 767 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 = -3026.90002124 -3026.90080845 -3026.90080845 Force two-norm initial, final = 2.13421 6.02843e-10 Force max component initial, final = 1.76343 4.064e-10 Final line search alpha, max atom move = 1 4.064e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6105 | 1.6105 | 1.6105 | 0.0 | 77.46 Neigh | 0.2064 | 0.2064 | 0.2064 | 0.0 | 9.93 Comm | 0.059984 | 0.059984 | 0.059984 | 0.0 | 2.89 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.04 Other | | 0.2012 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1474462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474462 -3026.0126 -3026.0126 4426.2124 -1872.1797 1870.6962 13280.121 -3026.0126 0 1474500 -3026.0489 -3026.0489 44.604282 -43.389026 87.473048 89.728824 -3026.0489 0 1474600 -3026.051 -3026.051 -26.5896 -62.189122 -10.99328 -6.5863966 -3026.051 0 1474700 -3026.051 -3026.051 5.7764606 15.267914 -4.259798 6.3212662 -3026.051 0 1474800 -3026.051 -3026.051 -0.40297398 -0.46437479 -0.28301091 -0.46153623 -3026.051 0 1474900 -3026.051 -3026.051 -1.2018546 0.025625107 -2.9014193 -0.72976962 -3026.051 0 1475000 -3026.051 -3026.051 -0.16914037 0.088060481 -0.10183056 -0.49365103 -3026.051 0 1475100 -3026.051 -3026.051 -0.13942974 0.059338006 -0.2297867 -0.24784054 -3026.051 0 1475200 -3026.051 -3026.051 -0.0079696535 -0.24962308 -0.13848669 0.36420081 -3026.051 0 1475300 -3026.051 -3026.051 0.00014284389 -0.00056706528 0.00092796049 6.7636475e-05 -3026.051 0 1475400 -3026.051 -3026.051 -1.6855289e-06 -3.8814604e-05 -8.3185198e-05 0.00011694322 -3026.051 0 1475500 -3026.051 -3026.051 -4.2218836e-07 1.3169363e-06 -1.8505451e-06 -7.3295628e-07 -3026.051 0 1475530 -3026.051 -3026.051 5.3624196e-08 2.9599416e-07 -1.0592e-08 -1.2452957e-07 -3026.051 0 Loop time of 3.29244 on 1 procs for 1068 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 = -3026.01257201 -3026.05104442 -3026.05104442 Force two-norm initial, final = 13.4534 3.84205e-10 Force max component initial, final = 12.5977 2.80867e-10 Final line search alpha, max atom move = 1 2.80867e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5001 | 2.5001 | 2.5001 | 0.0 | 75.93 Neigh | 0.3271 | 0.3271 | 0.3271 | 0.0 | 9.93 Comm | 0.10456 | 0.10456 | 0.10456 | 0.0 | 3.18 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.03 Other | | 0.3593 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475530 -3024.5896 -3024.5896 7612.989 -2331.2826 2647.7804 22522.469 -3024.5896 0 1475600 -3024.69 -3024.69 -142.62915 -164.80089 -222.39719 -40.689383 -3024.69 0 1475700 -3024.6919 -3024.6919 -9.1685411 -172.48124 116.25989 28.715731 -3024.6919 0 1475800 -3024.692 -3024.692 -26.870176 -15.061639 -21.984785 -43.564104 -3024.692 0 1475900 -3024.692 -3024.692 -9.9548864 -5.1245487 -25.258173 0.51806224 -3024.692 0 1476000 -3024.692 -3024.692 -42.812993 -40.966203 -55.880294 -31.592483 -3024.692 0 1476100 -3024.692 -3024.692 0.11596104 -4.1331213 4.6578942 -0.17688974 -3024.692 0 1476200 -3024.692 -3024.692 -0.091559744 -0.1313803 -0.17887449 0.035575565 -3024.692 0 1476300 -3024.692 -3024.692 0.014583155 0.054601882 -0.024637117 0.0137847 -3024.692 0 1476400 -3024.692 -3024.692 0.0040943001 0.0024230792 0.00085960367 0.0090002173 -3024.692 0 1476500 -3024.692 -3024.692 4.4045719e-05 0.00024447837 1.0281449e-05 -0.00012262267 -3024.692 0 1476502 -3024.692 -3024.692 6.6015588e-05 5.1235762e-05 5.0500757e-05 9.6310245e-05 -3024.692 0 Loop time of 2.70917 on 1 procs for 972 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 = -3024.58956607 -3024.69199604 -3024.69199604 Force two-norm initial, final = 22.6231 1.24911e-07 Force max component initial, final = 21.369 9.13713e-08 Final line search alpha, max atom move = 1 9.13713e-08 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8921 | 1.8921 | 1.8921 | 0.0 | 69.84 Neigh | 0.44853 | 0.44853 | 0.44853 | 0.0 | 16.56 Comm | 0.14987 | 0.14987 | 0.14987 | 0.0 | 5.53 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.04 Other | | 0.2174 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1476502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476502 -3022.9385 -3022.9385 9261.5524 -2575.7925 3035.8253 27324.624 -3022.9385 0 1476600 -3023.084 -3023.084 -963.27652 -704.4072 -1279.2372 -906.18513 -3023.084 0 1476700 -3023.0849 -3023.0849 -7.5786772 33.082274 -54.126712 -1.691594 -3023.0849 0 1476800 -3023.085 -3023.085 -13.322463 -29.823724 -10.154697 0.011030898 -3023.085 0 1476900 -3023.085 -3023.085 -0.21849651 -1.4824261 0.28716472 0.53977186 -3023.085 0 1477000 -3023.085 -3023.085 0.18566044 1.5955086 -1.1921234 0.15359612 -3023.085 0 1477100 -3023.085 -3023.085 0.0037375092 0.003559027 0.00039918915 0.0072543115 -3023.085 0 1477110 -3023.085 -3023.085 0.00198657 0.0041760554 -0.006077526 0.0078611807 -3023.085 0 Loop time of 2.44461 on 1 procs for 608 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 = -3022.93847292 -3023.08496662 -3023.08496662 Force two-norm initial, final = 27.4041 1.34236e-05 Force max component initial, final = 25.9335 7.46047e-06 Final line search alpha, max atom move = 1 7.46047e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5313 | 1.5313 | 1.5313 | 0.0 | 62.64 Neigh | 0.61491 | 0.61491 | 0.61491 | 0.0 | 25.15 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 4.56 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.03 Other | | 0.1861 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1477110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477110 -3021.2873 -3021.2873 9363.6245 -3123.2912 2923.7385 28290.426 -3021.2873 0 1477200 -3021.4408 -3021.4408 233.96636 653.01262 -151.47212 200.35859 -3021.4408 0 1477300 -3021.4427 -3021.4427 59.836556 16.485338 77.295976 85.728354 -3021.4427 0 1477400 -3021.4427 -3021.4427 7.7767549 -1.4357907 15.184061 9.5819941 -3021.4427 0 1477500 -3021.4428 -3021.4428 0.26428899 0.77692456 -0.5250124 0.54095481 -3021.4428 0 1477600 -3021.4428 -3021.4428 0.010651821 -0.062422593 0.75602949 -0.66165143 -3021.4428 0 1477700 -3021.4428 -3021.4428 -0.43146903 -0.61102759 -0.60727025 -0.076109248 -3021.4428 0 1477800 -3021.4428 -3021.4428 0.024320749 0.083929932 -0.014984037 0.0040163509 -3021.4428 0 1477900 -3021.4428 -3021.4428 0.00020286354 0.00021827821 0.00019388957 0.00019642285 -3021.4428 0 1478000 -3021.4428 -3021.4428 1.514611e-07 -2.4783293e-07 6.7402358e-07 2.8192666e-08 -3021.4428 0 1478045 -3021.4428 -3021.4428 1.2850496e-07 1.9066912e-07 1.2168362e-07 7.3162156e-08 -3021.4428 0 Loop time of 3.14066 on 1 procs for 935 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 = -3021.28729858 -3021.44275121 -3021.44275121 Force two-norm initial, final = 28.3956 2.87106e-10 Force max component initial, final = 26.8606 1.8113e-10 Final line search alpha, max atom move = 1 1.8113e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3128 | 2.3128 | 2.3128 | 0.0 | 73.64 Neigh | 0.39659 | 0.39659 | 0.39659 | 0.0 | 12.63 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 4.27 Output | 0.016316 | 0.016316 | 0.016316 | 0.0 | 0.52 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.03 Other | | 0.2798 | | | 8.91 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: 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 = 185 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 : 1478045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478045 -3019.7666 -3019.7666 9061.9946 -2801.3214 2680.3849 27306.92 -3019.7666 0 1478100 -3019.9009 -3019.9009 -846.56405 -2308.6711 -436.4 205.37894 -3019.9009 0 1478200 -3019.9066 -3019.9066 265.02138 -50.64862 379.96567 465.74709 -3019.9066 0 1478300 -3019.9067 -3019.9067 2.1666706 0.98403182 1.7364765 3.7795034 -3019.9067 0 1478400 -3019.9068 -3019.9068 -15.518778 9.2126654 -61.830723 6.0617233 -3019.9068 0 1478500 -3019.9068 -3019.9068 -3.0438794 -3.6697711 4.560893 -10.02276 -3019.9068 0 1478600 -3019.9068 -3019.9068 -0.28719315 -0.52380056 -0.30279591 -0.034982975 -3019.9068 0 1478700 -3019.9068 -3019.9068 -0.61882453 -0.6427022 -0.41093764 -0.80283374 -3019.9068 0 1478800 -3019.9068 -3019.9068 -0.010409216 -0.078195161 -0.12889099 0.1758585 -3019.9068 0 1478900 -3019.9068 -3019.9068 -0.021688666 -0.031476392 -0.0040046573 -0.02958495 -3019.9068 0 1478916 -3019.9068 -3019.9068 -0.0088881488 0.011128789 -0.010491671 -0.027301565 -3019.9068 0 Loop time of 3.15583 on 1 procs for 871 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.76657927 -3019.90675836 -3019.90675836 Force two-norm initial, final = 27.3306 3.09247e-05 Force max component initial, final = 25.9375 2.59314e-05 Final line search alpha, max atom move = 1 2.59314e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1592 | 2.1592 | 2.1592 | 0.0 | 68.42 Neigh | 0.66115 | 0.66115 | 0.66115 | 0.0 | 20.95 Comm | 0.092911 | 0.092911 | 0.092911 | 0.0 | 2.94 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.03 Other | | 0.2413 | | | 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: 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 = 255 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 : 1478916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478916 -3018.4433 -3018.4433 7915.9533 -2645.1792 2315.7428 24077.296 -3018.4433 0 1479000 -3018.5521 -3018.5521 3.4857794 632.26613 -1227.5526 605.74382 -3018.5521 0 1479100 -3018.5535 -3018.5535 -15.570541 -116.01806 32.553312 36.753127 -3018.5535 0 1479200 -3018.5536 -3018.5536 35.589624 52.673649 49.931 4.1642223 -3018.5536 0 1479300 -3018.5536 -3018.5536 -0.87167048 -1.5590549 -0.25731463 -0.7986419 -3018.5536 0 1479400 -3018.5536 -3018.5536 0.42616231 -0.2850988 -1.9751265 3.5387122 -3018.5536 0 1479500 -3018.5536 -3018.5536 -0.23546892 -0.66087109 -0.15437693 0.10884126 -3018.5536 0 1479600 -3018.5536 -3018.5536 0.10624624 0.12924897 0.094373165 0.095116582 -3018.5536 0 1479700 -3018.5536 -3018.5536 0.0034316647 0.0077405007 -0.0021935473 0.0047480405 -3018.5536 0 1479800 -3018.5536 -3018.5536 3.7038858e-05 -0.00028510363 0.00014234854 0.00025387167 -3018.5536 0 1479900 -3018.5536 -3018.5536 8.99171e-05 7.8749558e-05 2.5816986e-05 0.00016518476 -3018.5536 0 1479905 -3018.5536 -3018.5536 -1.1668858e-06 -3.8042223e-06 -4.8526808e-06 5.1562456e-06 -3018.5536 0 Loop time of 2.45962 on 1 procs for 989 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 = -3018.4432575 -3018.55357313 -3018.55357313 Force two-norm initial, final = 24.1165 1.74208e-08 Force max component initial, final = 22.8791 4.89952e-09 Final line search alpha, max atom move = 1 4.89952e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7374 | 1.7374 | 1.7374 | 0.0 | 70.64 Neigh | 0.36765 | 0.36765 | 0.36765 | 0.0 | 14.95 Comm | 0.096321 | 0.096321 | 0.096321 | 0.0 | 3.92 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Other | | 0.2569 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 201 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479905 -3017.3423 -3017.3423 6650.3332 -2244.8162 1887.4118 20308.404 -3017.3423 0 1480000 -3017.4204 -3017.4204 -432.269 -434.12753 -352.27927 -510.4002 -3017.4204 0 1480100 -3017.4209 -3017.4209 8.2641379 31.365076 -24.703362 18.1307 -3017.4209 0 1480200 -3017.4209 -3017.4209 0.80406625 6.6522523 -4.6456585 0.40560497 -3017.4209 0 1480300 -3017.4209 -3017.4209 1.7759431 -8.3865727 12.017879 1.6965225 -3017.4209 0 1480400 -3017.4209 -3017.4209 -2.5369096 -1.6919299 -0.69977816 -5.2190208 -3017.4209 0 1480500 -3017.4209 -3017.4209 -0.18605103 0.0072764167 -0.35674392 -0.2086856 -3017.4209 0 1480600 -3017.4209 -3017.4209 -0.081268752 -0.13783518 -0.094251489 -0.011719589 -3017.4209 0 1480607 -3017.4209 -3017.4209 0.10950695 0.21531376 0.036276105 0.076930974 -3017.4209 0 Loop time of 1.83204 on 1 procs for 702 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 = -3017.34225802 -3017.42094535 -3017.42094535 Force two-norm initial, final = 20.3267 0.000257574 Force max component initial, final = 19.3048 0.000204749 Final line search alpha, max atom move = 1 0.000204749 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2271 | 1.2271 | 1.2271 | 0.0 | 66.98 Neigh | 0.38244 | 0.38244 | 0.38244 | 0.0 | 20.88 Comm | 0.051069 | 0.051069 | 0.051069 | 0.0 | 2.79 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.05 Other | | 0.1704 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 195 Dangerous builds = 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 : 1480607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480607 -3016.474 -3016.474 5255.1503 -1813.4185 1483.3489 16095.52 -3016.474 0 1480700 -3016.5236 -3016.5236 916.77199 802.75043 -46.391805 1993.9573 -3016.5236 0 1480800 -3016.524 -3016.524 -80.181498 -138.12141 -145.45147 43.028382 -3016.524 0 1480900 -3016.524 -3016.524 -15.940101 3.8499232 -47.615987 -4.054239 -3016.524 0 1481000 -3016.524 -3016.524 4.8532882 4.6536379 4.0575292 5.8486974 -3016.524 0 1481100 -3016.524 -3016.524 0.2450208 -0.18849009 0.67253931 0.2510132 -3016.524 0 1481200 -3016.524 -3016.524 -0.38775461 -0.45366579 -0.20561448 -0.50398357 -3016.524 0 1481300 -3016.524 -3016.524 0.003398449 0.0021830967 0.010943215 -0.0029309644 -3016.524 0 1481400 -3016.524 -3016.524 6.3832039e-06 -0.0011445901 0.0013573794 -0.00019363961 -3016.524 0 1481404 -3016.524 -3016.524 2.8001659e-06 0.00011428435 -0.0001270171 2.1133244e-05 -3016.524 0 Loop time of 1.64752 on 1 procs for 797 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 = -3016.47399154 -3016.52398109 -3016.52398109 Force two-norm initial, final = 16.1085 2.28212e-07 Force max component initial, final = 15.305 1.20807e-07 Final line search alpha, max atom move = 1 1.20807e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 73.37 Neigh | 0.2535 | 0.2535 | 0.2535 | 0.0 | 15.39 Comm | 0.061305 | 0.061305 | 0.061305 | 0.0 | 3.72 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.05 Other | | 0.1229 | | | 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: 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 = 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 : 1481404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481404 -3015.8394 -3015.8394 3810.4624 -1490.1022 1060.2778 11861.211 -3015.8394 0 1481500 -3015.8661 -3015.8661 -190.15343 -667.12558 -69.06231 165.72761 -3015.8661 0 1481600 -3015.8665 -3015.8665 48.893659 -1.7233146 115.83827 32.566026 -3015.8665 0 1481700 -3015.8665 -3015.8665 4.1466581 9.3456499 -2.3562624 5.4505867 -3015.8665 0 1481800 -3015.8665 -3015.8665 0.19510723 1.275486 -2.2175533 1.527389 -3015.8665 0 1481900 -3015.8665 -3015.8665 0.072258423 -0.011167651 0.23084053 -0.0028976114 -3015.8665 0 1482000 -3015.8665 -3015.8665 -0.03287902 0.27916084 -0.24631037 -0.13148753 -3015.8665 0 1482100 -3015.8665 -3015.8665 -0.020033788 -0.1504719 -0.019448566 0.1098191 -3015.8665 0 1482200 -3015.8665 -3015.8665 -0.00031685474 5.4521759e-05 -0.00055132426 -0.0004537617 -3015.8665 0 1482300 -3015.8665 -3015.8665 -2.4036523e-05 -2.8938428e-05 -1.3983166e-05 -2.9187975e-05 -3015.8665 0 1482376 -3015.8665 -3015.8665 -1.7649789e-07 -2.3329923e-07 -6.5579888e-08 -2.3061456e-07 -3015.8665 0 Loop time of 2.46385 on 1 procs for 972 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 = -3015.83938369 -3015.86648161 -3015.86648161 Force two-norm initial, final = 11.8751 4.97421e-10 Force max component initial, final = 11.2816 2.21947e-10 Final line search alpha, max atom move = 1 2.21947e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.859 | 1.859 | 1.859 | 0.0 | 75.45 Neigh | 0.24961 | 0.24961 | 0.24961 | 0.0 | 10.13 Comm | 0.079436 | 0.079436 | 0.079436 | 0.0 | 3.22 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.04 Other | | 0.2745 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 195 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482376 -3015.438 -3015.438 2456.0581 -901.91359 716.76543 7553.3225 -3015.438 0 1482400 -3015.448 -3015.448 -307.87512 -539.29037 65.754684 -450.08968 -3015.448 0 1482500 -3015.449 -3015.449 -57.492253 -97.500433 -140.10411 65.127781 -3015.449 0 1482600 -3015.4491 -3015.4491 -0.0035325426 2.828412 3.4594165 -6.2984261 -3015.4491 0 1482700 -3015.4491 -3015.4491 -3.4590831 -2.925424 -3.9244032 -3.5274221 -3015.4491 0 1482800 -3015.4491 -3015.4491 0.28909839 -0.074375738 0.14348208 0.79818884 -3015.4491 0 1482900 -3015.4491 -3015.4491 0.22003515 0.41374739 0.33859983 -0.09224176 -3015.4491 0 1483000 -3015.4491 -3015.4491 -0.096540804 -0.12556371 -0.035366703 -0.128692 -3015.4491 0 1483045 -3015.4491 -3015.4491 0.024770289 -0.023496659 0.079878972 0.017928555 -3015.4491 0 Loop time of 1.57698 on 1 procs for 669 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 = -3015.43799248 -3015.44908454 -3015.44908454 Force two-norm initial, final = 7.55611 0.000109259 Force max component initial, final = 7.1856 7.59988e-05 Final line search alpha, max atom move = 1 7.59988e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 69.08 Neigh | 0.26623 | 0.26623 | 0.26623 | 0.0 | 16.88 Comm | 0.065759 | 0.065759 | 0.065759 | 0.0 | 4.17 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.1546 | | | 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: 59680 ave 59680 max 59680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59680 Ave neighs/atom = 514.483 Neighbor list builds = 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 : 1483045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483045 -3015.2664 -3015.2664 1135.3236 -213.58216 350.40904 3269.144 -3015.2664 0 1483100 -3015.2684 -3015.2684 -17.347447 -15.299994 -41.632632 4.890285 -3015.2684 0 1483200 -3015.2685 -3015.2685 -2.4420086 -6.7036124 -12.315885 11.693471 -3015.2685 0 1483300 -3015.2685 -3015.2685 -1.3423811 -1.9551489 -0.64804537 -1.423949 -3015.2685 0 1483400 -3015.2685 -3015.2685 0.16545803 0.42774845 -0.42408857 0.49271421 -3015.2685 0 1483500 -3015.2685 -3015.2685 0.51309748 -0.3411898 1.0711369 0.8093453 -3015.2685 0 1483581 -3015.2685 -3015.2685 0.41068066 0.74625415 0.61910025 -0.1333124 -3015.2685 0 Loop time of 1.54818 on 1 procs for 536 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 = -3015.26642164 -3015.26853416 -3015.26853416 Force two-norm initial, final = 3.25856 0.00112092 Force max component initial, final = 3.11038 0.000710055 Final line search alpha, max atom move = 1 0.000710055 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 76.96 Neigh | 0.16784 | 0.16784 | 0.16784 | 0.0 | 10.84 Comm | 0.051943 | 0.051943 | 0.051943 | 0.0 | 3.36 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.04 Other | | 0.1361 | | | 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: 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 = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483581 -3015.3243 -3015.3243 -383.30828 20.225888 -109.44936 -1060.7014 -3015.3243 0 1483600 -3015.3245 -3015.3245 -208.57439 -333.46608 84.490209 -376.74731 -3015.3245 0 1483700 -3015.3245 -3015.3245 4.5685506 11.764746 2.142626 -0.20172031 -3015.3245 0 1483800 -3015.3245 -3015.3245 1.4798888 0.50193315 2.4575537 1.4801795 -3015.3245 0 1483900 -3015.3245 -3015.3245 0.11780418 0.46511607 -0.45200501 0.34030149 -3015.3245 0 1484000 -3015.3245 -3015.3245 0.16348357 0.32504463 0.15893159 0.0064744977 -3015.3245 0 1484100 -3015.3245 -3015.3245 -0.02052116 -0.034094058 -0.017749095 -0.0097203258 -3015.3245 0 1484200 -3015.3245 -3015.3245 0.00029169277 0.00040649197 0.00016423614 0.0003043502 -3015.3245 0 1484300 -3015.3245 -3015.3245 1.0963028e-06 2.474915e-06 6.7397365e-06 -5.925743e-06 -3015.3245 0 1484375 -3015.3245 -3015.3245 -1.1933461e-06 -6.9359401e-07 -2.3410077e-06 -5.4543675e-07 -3015.3245 0 Loop time of 2.51682 on 1 procs for 794 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 = -3015.32429649 -3015.32449507 -3015.32449507 Force two-norm initial, final = 1.04823 2.38881e-09 Force max component initial, final = 1.00925 2.22741e-09 Final line search alpha, max atom move = 1 2.22741e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9444 | 1.9444 | 1.9444 | 0.0 | 77.26 Neigh | 0.17863 | 0.17863 | 0.17863 | 0.0 | 7.10 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 4.19 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.03 Other | | 0.2873 | | | 11.41 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: 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 = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484375 -3015.6116 -3015.6116 -1558.0586 709.71676 -436.07936 -4947.8134 -3015.6116 0 1484400 -3015.6163 -3015.6163 448.30343 331.33563 853.21974 160.35492 -3015.6163 0 1484500 -3015.6168 -3015.6168 84.701951 165.97953 -133.10026 221.22658 -3015.6168 0 1484600 -3015.6168 -3015.6168 -0.48915141 6.9728752 -12.637633 4.1973035 -3015.6168 0 1484700 -3015.6168 -3015.6168 -1.5485237 1.4574128 -2.1478019 -3.9551819 -3015.6168 0 1484800 -3015.6168 -3015.6168 0.053849174 0.039031447 0.058907255 0.06360882 -3015.6168 0 1484900 -3015.6168 -3015.6168 0.0029130061 0.0015256209 0.0026195911 0.0045938064 -3015.6168 0 1485000 -3015.6168 -3015.6168 0.00012561973 0.00034741611 -0.00017704204 0.00020648513 -3015.6168 0 1485100 -3015.6168 -3015.6168 9.2636615e-05 0.00010951188 7.5765664e-05 9.26323e-05 -3015.6168 0 1485156 -3015.6168 -3015.6168 -1.1524248e-06 -1.8756878e-06 -1.9904449e-07 -1.3825421e-06 -3015.6168 0 Loop time of 2.55973 on 1 procs for 781 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 = -3015.61164408 -3015.61676758 -3015.61676758 Force two-norm initial, final = 4.96614 2.26759e-09 Force max component initial, final = 4.70771 1.78449e-09 Final line search alpha, max atom move = 1 1.78449e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.853 | 1.853 | 1.853 | 0.0 | 72.39 Neigh | 0.30262 | 0.30262 | 0.30262 | 0.0 | 11.82 Comm | 0.062307 | 0.062307 | 0.062307 | 0.0 | 2.43 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.03 Other | | 0.3407 | | | 13.31 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: 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 = 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 : 1485156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485156 -3016.1301 -3016.1301 -2929.1069 1081.9002 -871.37381 -8997.8469 -3016.1301 0 1485200 -3016.1462 -3016.1462 237.47174 441.50673 526.91604 -256.00754 -3016.1462 0 1485300 -3016.147 -3016.147 -31.827843 67.304047 -134.38339 -28.404187 -3016.147 0 1485400 -3016.147 -3016.147 2.8572074 -1.7056104 5.1311806 5.1460519 -3016.147 0 1485500 -3016.147 -3016.147 0.48543704 0.38969251 0.75213727 0.31448135 -3016.147 0 1485600 -3016.147 -3016.147 0.0065930271 0.009757481 0.0097716323 0.00024996807 -3016.147 0 1485700 -3016.147 -3016.147 0.00021737486 -0.0012330324 0.0015289678 0.00035618917 -3016.147 0 1485800 -3016.147 -3016.147 0.0023789302 0.0022733698 0.0032861805 0.0015772403 -3016.147 0 1485900 -3016.147 -3016.147 1.0599487e-05 -2.1656589e-05 -7.4997154e-06 6.0954766e-05 -3016.147 0 1486000 -3016.147 -3016.147 1.801339e-07 1.4733373e-07 2.5207114e-07 1.4099683e-07 -3016.147 0 1486010 -3016.147 -3016.147 6.2120647e-08 1.432388e-07 2.5352533e-08 1.7770607e-08 -3016.147 0 Loop time of 2.8672 on 1 procs for 854 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 = -3016.1300864 -3016.14699517 -3016.14699517 Force two-norm initial, final = 9.00305 1.44773e-10 Force max component initial, final = 8.56048 1.36252e-10 Final line search alpha, max atom move = 1 1.36252e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1169 | 2.1169 | 2.1169 | 0.0 | 73.83 Neigh | 0.42486 | 0.42486 | 0.42486 | 0.0 | 14.82 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 3.53 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.03 Other | | 0.223 | | | 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: 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 = 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 : 1486010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486010 -3016.8811 -3016.8811 -4155.9843 1451.1682 -1146.2284 -12772.892 -3016.8811 0 1486100 -3016.9154 -3016.9154 12.557039 -580.42653 678.87893 -60.781279 -3016.9154 0 1486200 -3016.9161 -3016.9161 2.5354753 -36.327472 57.730618 -13.79672 -3016.9161 0 1486300 -3016.9161 -3016.9161 -0.96516748 8.3734789 -3.2661729 -8.0028084 -3016.9161 0 1486400 -3016.9161 -3016.9161 -5.4951776 -3.7442728 -5.7952383 -6.9460217 -3016.9161 0 1486500 -3016.9161 -3016.9161 -1.5267596 -0.90848645 -2.2547848 -1.4170074 -3016.9161 0 1486600 -3016.9161 -3016.9161 0.1469177 1.0443833 -0.64934655 0.045716367 -3016.9161 0 1486700 -3016.9161 -3016.9161 0.091577672 0.17342696 -0.0091337724 0.11043983 -3016.9161 0 1486800 -3016.9161 -3016.9161 -0.0020232496 -0.00011844364 -0.0071496204 0.0011983151 -3016.9161 0 1486900 -3016.9161 -3016.9161 -1.6318525e-05 -9.5952767e-06 -3.0335334e-05 -9.0249641e-06 -3016.9161 0 1486967 -3016.9161 -3016.9161 -2.6656708e-07 -1.2772951e-07 -3.9581107e-07 -2.7616067e-07 -3016.9161 0 Loop time of 2.55151 on 1 procs for 957 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 = -3016.88108773 -3016.91608771 -3016.91608771 Force two-norm initial, final = 12.768 5.24544e-10 Force max component initial, final = 12.1501 3.76435e-10 Final line search alpha, max atom move = 1 3.76435e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9066 | 1.9066 | 1.9066 | 0.0 | 74.72 Neigh | 0.31799 | 0.31799 | 0.31799 | 0.0 | 12.46 Comm | 0.10435 | 0.10435 | 0.10435 | 0.0 | 4.09 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.04 Other | | 0.2213 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 194 Dangerous builds = 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 : 1486967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486967 -3017.866 -3017.866 -5329.8548 1714.6206 -1483.5782 -16220.607 -3017.866 0 1487000 -3017.9187 -3017.9187 -514.77189 61.996744 -1149.593 -456.71945 -3017.9187 0 1487100 -3017.9239 -3017.9239 -27.096836 520.18799 -184.39182 -417.08668 -3017.9239 0 1487200 -3017.924 -3017.924 -3.1828248 -10.857051 0.91283818 0.3957388 -3017.924 0 1487300 -3017.924 -3017.924 16.348903 -11.304841 44.926181 15.425368 -3017.924 0 1487400 -3017.924 -3017.924 -0.56748198 -0.60218156 -0.99721928 -0.10304509 -3017.924 0 1487500 -3017.924 -3017.924 0.12175628 -0.074512894 0.34223947 0.097542257 -3017.924 0 1487508 -3017.924 -3017.924 0.24847423 0.3517685 0.61972934 -0.22607516 -3017.924 0 Loop time of 1.17312 on 1 procs for 541 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 = -3017.86596085 -3017.92404874 -3017.92404874 Force two-norm initial, final = 16.2166 0.000906001 Force max component initial, final = 15.4262 0.000589227 Final line search alpha, max atom move = 1 0.000589227 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75282 | 0.75282 | 0.75282 | 0.0 | 64.17 Neigh | 0.25646 | 0.25646 | 0.25646 | 0.0 | 21.86 Comm | 0.045852 | 0.045852 | 0.045852 | 0.0 | 3.91 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.1172 | | | 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: 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 = 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 : 1487508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487508 -3019.0781 -3019.0781 -6332.6474 2120.8526 -1768.5318 -19350.263 -3019.0781 0 1487600 -3019.1622 -3019.1622 -406.66968 -207.80906 -407.58825 -604.61173 -3019.1622 0 1487700 -3019.1632 -3019.1632 4.7488486 6.3931211 -2.0183027 9.8717273 -3019.1632 0 1487800 -3019.1632 -3019.1632 8.7931944 10.258815 12.191894 3.9288735 -3019.1632 0 1487900 -3019.1632 -3019.1632 -0.19302256 3.4140778 -6.9216328 2.9284873 -3019.1632 0 1488000 -3019.1632 -3019.1632 -0.32529077 -0.17812519 -0.35540911 -0.442338 -3019.1632 0 1488100 -3019.1632 -3019.1632 0.0097068828 0.044427377 0.0038083757 -0.019115104 -3019.1632 0 1488200 -3019.1632 -3019.1632 0.00050914055 0.0010300305 0.00016240432 0.00033498683 -3019.1632 0 1488300 -3019.1632 -3019.1632 7.8220384e-07 7.0073228e-07 1.01245e-06 6.3342925e-07 -3019.1632 0 1488371 -3019.1632 -3019.1632 1.0442674e-07 1.2668536e-07 1.4338702e-08 1.7225616e-07 -3019.1632 0 Loop time of 2.40513 on 1 procs for 863 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.07809771 -3019.1631778 -3019.1631778 Force two-norm initial, final = 19.364 2.63307e-10 Force max component initial, final = 18.3973 1.63776e-10 Final line search alpha, max atom move = 1 1.63776e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8261 | 1.8261 | 1.8261 | 0.0 | 75.92 Neigh | 0.23043 | 0.23043 | 0.23043 | 0.0 | 9.58 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 4.46 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.04 Other | | 0.2401 | | | 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: 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 = 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 : 1488371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488371 -3020.496 -3020.496 -7195.6983 2350.4824 -2012.3299 -21925.247 -3020.496 0 1488400 -3020.5997 -3020.5997 558.63646 632.46902 600.13137 443.30898 -3020.5997 0 1488500 -3020.6076 -3020.6076 57.769735 0.98248825 121.90883 50.41789 -3020.6076 0 1488600 -3020.6078 -3020.6078 -6.5667326 -0.50632566 -4.0190314 -15.174841 -3020.6078 0 1488700 -3020.6078 -3020.6078 16.677548 -4.3472427 -43.672249 98.052136 -3020.6078 0 1488800 -3020.6078 -3020.6078 0.5938377 0.30811351 0.32788258 1.145517 -3020.6078 0 1488900 -3020.6078 -3020.6078 -0.0028793902 0.040679293 0.011591267 -0.060908731 -3020.6078 0 1489000 -3020.6078 -3020.6078 -3.2774421e-05 -0.00013956884 -0.00021120298 0.00025244857 -3020.6078 0 1489100 -3020.6078 -3020.6078 2.8935827e-07 -1.2078094e-06 -2.8530029e-07 2.3611845e-06 -3020.6078 0 1489136 -3020.6078 -3020.6078 8.2954586e-08 1.3866726e-07 -6.2346051e-08 1.7254255e-07 -3020.6078 0 Loop time of 2.06104 on 1 procs for 765 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 = -3020.49595159 -3020.60781884 -3020.60781884 Force two-norm initial, final = 21.9494 2.38497e-10 Force max component initial, final = 20.8384 1.63995e-10 Final line search alpha, max atom move = 1 1.63995e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3729 | 1.3729 | 1.3729 | 0.0 | 66.61 Neigh | 0.4296 | 0.4296 | 0.4296 | 0.0 | 20.84 Comm | 0.12989 | 0.12989 | 0.12989 | 0.0 | 6.30 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.04 Other | | 0.1275 | | | 6.19 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: 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 = 312 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 : 1489136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489136 -3022.0718 -3022.0718 -7950.5931 2397.1629 -2260.1756 -23988.766 -3022.0718 0 1489200 -3022.2011 -3022.2011 523.78243 2137.437 243.02191 -809.11165 -3022.2011 0 1489300 -3022.2056 -3022.2056 -37.64004 47.544304 123.19941 -283.66383 -3022.2056 0 1489400 -3022.2057 -3022.2057 55.767096 121.01063 129.74566 -83.455003 -3022.2057 0 1489500 -3022.2057 -3022.2057 7.674328 15.854313 0.98020433 6.1884669 -3022.2057 0 1489600 -3022.2058 -3022.2058 3.858569 5.55125 -3.8153456 9.8398025 -3022.2058 0 1489700 -3022.2058 -3022.2058 -0.55893989 -0.93264502 -0.7387868 -0.005387853 -3022.2058 0 1489800 -3022.2058 -3022.2058 0.1987335 0.031633178 0.42341753 0.14114979 -3022.2058 0 1489900 -3022.2058 -3022.2058 0.0033719317 0.11995213 -0.083431238 -0.0264051 -3022.2058 0 1490000 -3022.2058 -3022.2058 -0.00011886195 -0.00038151326 -0.0011556792 0.0011806066 -3022.2058 0 1490095 -3022.2058 -3022.2058 -1.4612093e-06 3.8150199e-05 -6.14175e-05 1.8883673e-05 -3022.2058 0 Loop time of 1.89206 on 1 procs for 959 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 = -3022.0718363 -3022.20575202 -3022.20575202 Force two-norm initial, final = 23.9886 7.13414e-08 Force max component initial, final = 22.7909 5.833e-08 Final line search alpha, max atom move = 1 5.833e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3611 | 1.3611 | 1.3611 | 0.0 | 71.94 Neigh | 0.28872 | 0.28872 | 0.28872 | 0.0 | 15.26 Comm | 0.077068 | 0.077068 | 0.077068 | 0.0 | 4.07 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.05 Other | | 0.1639 | | | 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: 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 = 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 : 1490095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490095 -3023.7141 -3023.7141 -8118.1133 2303.8264 -2534.3602 -24123.806 -3023.7141 0 1490100 -3023.8067 -3023.8067 -6942.0849 -2322.3795 -8237.8622 -10266.013 -3023.8067 0 1490200 -3023.8523 -3023.8523 -189.45299 -307.1106 -437.6898 176.44142 -3023.8523 0 1490300 -3023.8531 -3023.8531 10.144481 13.570402 5.9237122 10.939329 -3023.8531 0 1490400 -3023.8531 -3023.8531 -11.469738 -21.390134 -19.045253 6.0261735 -3023.8531 0 1490500 -3023.8531 -3023.8531 -1.0334209 -1.3575046 0.88177466 -2.6245328 -3023.8531 0 1490600 -3023.8531 -3023.8531 0.17582406 0.19973743 0.24763545 0.080099278 -3023.8531 0 1490700 -3023.8531 -3023.8531 0.014906452 0.012952804 0.028240297 0.0035262562 -3023.8531 0 1490800 -3023.8531 -3023.8531 -1.1798107e-06 2.4639296e-05 -8.7771899e-05 5.959317e-05 -3023.8531 0 1490900 -3023.8531 -3023.8531 -5.5877255e-08 -4.4711053e-07 5.5943294e-08 2.2353547e-07 -3023.8531 0 1490952 -3023.8531 -3023.8531 -1.2987613e-08 1.3889289e-10 2.3316607e-08 -6.2418338e-08 -3023.8531 0 Loop time of 1.63707 on 1 procs for 857 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 = -3023.71409616 -3023.85313651 -3023.85313651 Force two-norm initial, final = 24.1604 8.6879e-11 Force max component initial, final = 22.9097 5.92805e-11 Final line search alpha, max atom move = 1 5.92805e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 70.93 Neigh | 0.27218 | 0.27218 | 0.27218 | 0.0 | 16.63 Comm | 0.065226 | 0.065226 | 0.065226 | 0.0 | 3.98 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1373 | | | 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: 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 = 211 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 : 1490952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490952 -3025.2588 -3025.2588 -7430.6712 2160.7171 -2486.0713 -21966.659 -3025.2588 0 1491000 -3025.3714 -3025.3714 -349.54462 -895.88938 -403.13913 250.39464 -3025.3714 0 1491100 -3025.3757 -3025.3757 -36.492254 -68.371508 -36.213836 -4.8914179 -3025.3757 0 1491200 -3025.3759 -3025.3759 -41.579803 -67.534855 19.025449 -76.230003 -3025.3759 0 1491300 -3025.3759 -3025.3759 6.1372936 -2.0157413 7.9863694 12.441253 -3025.3759 0 1491400 -3025.3759 -3025.3759 -0.92765259 -2.3320318 1.1980068 -1.6489327 -3025.3759 0 1491500 -3025.3759 -3025.3759 0.17535822 0.16703402 0.26835004 0.090690605 -3025.3759 0 1491600 -3025.3759 -3025.3759 -0.00059671749 -0.031556751 -0.0041226857 0.033889284 -3025.3759 0 1491700 -3025.3759 -3025.3759 0.00081389776 0.0015819182 0.00026558914 0.00059418595 -3025.3759 0 1491800 -3025.3759 -3025.3759 4.62785e-07 1.081775e-06 -1.5763223e-08 3.2234324e-07 -3025.3759 0 1491900 -3025.3759 -3025.3759 2.4086108e-07 2.1282903e-07 2.9516404e-07 2.1459018e-07 -3025.3759 0 1491910 -3025.3759 -3025.3759 1.8461604e-08 -1.1851922e-07 1.5022159e-07 2.3682442e-08 -3025.3759 0 Loop time of 1.88876 on 1 procs for 958 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 = -3025.25877694 -3025.37591324 -3025.37591324 Force two-norm initial, final = 22.0436 1.92613e-10 Force max component initial, final = 20.8526 1.42562e-10 Final line search alpha, max atom move = 1 1.42562e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3725 | 1.3725 | 1.3725 | 0.0 | 72.67 Neigh | 0.28818 | 0.28818 | 0.28818 | 0.0 | 15.26 Comm | 0.065434 | 0.065434 | 0.065434 | 0.0 | 3.46 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.05 Other | | 0.1614 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1491910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491910 -3026.4645 -3026.4645 -5643.1268 1800.7055 -2099.5174 -16630.568 -3026.4645 0 1492000 -3026.5309 -3026.5309 169.91583 254.16305 -14.579047 270.16349 -3026.5309 0 1492100 -3026.5318 -3026.5318 2.677902 -8.2461362 -9.7376986 26.017541 -3026.5318 0 1492200 -3026.5319 -3026.5319 13.503313 -19.718441 -0.52419321 60.752574 -3026.5319 0 1492300 -3026.5319 -3026.5319 -0.33712953 -7.2649793 2.7648662 3.4887246 -3026.5319 0 1492400 -3026.5319 -3026.5319 -2.564666 -3.3069509 -0.65429516 -3.732752 -3026.5319 0 1492500 -3026.5319 -3026.5319 -0.11540213 -0.094437848 -0.46762523 0.21585668 -3026.5319 0 1492600 -3026.5319 -3026.5319 -0.072238579 -0.12479344 0.21580268 -0.30772498 -3026.5319 0 1492700 -3026.5319 -3026.5319 -0.039177766 -0.031732189 -0.049524872 -0.036276237 -3026.5319 0 1492800 -3026.5319 -3026.5319 0.0013092215 -0.0017554845 0.011462475 -0.0057793257 -3026.5319 0 1492818 -3026.5319 -3026.5319 0.0062087484 0.0050987748 0.006080409 0.0074470615 -3026.5319 0 Loop time of 1.85682 on 1 procs for 908 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 = -3026.46451561 -3026.53187491 -3026.53187491 Force two-norm initial, final = 16.7453 1.21011e-05 Force max component initial, final = 15.7813 7.06723e-06 Final line search alpha, max atom move = 1 7.06723e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3874 | 1.3874 | 1.3874 | 0.0 | 74.72 Neigh | 0.24346 | 0.24346 | 0.24346 | 0.0 | 13.11 Comm | 0.067538 | 0.067538 | 0.067538 | 0.0 | 3.64 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.05 Other | | 0.1572 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 204 Dangerous builds = 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 : 1492818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492818 -3027.0471 -3027.0471 -2655.732 1218.9805 -1330.0221 -7856.1543 -3027.0471 0 1492900 -3027.0615 -3027.0615 -26.34259 -67.023357 -54.833815 42.829402 -3027.0615 0 1493000 -3027.0617 -3027.0617 8.5159799 7.160438 0.75258821 17.634913 -3027.0617 0 1493100 -3027.0617 -3027.0617 1.0809616 -0.27514043 -0.32609527 3.8441206 -3027.0617 0 1493200 -3027.0617 -3027.0617 -0.031148771 0.00055891271 0.1325513 -0.22655652 -3027.0617 0 1493278 -3027.0617 -3027.0617 -0.17684242 -0.28175237 -0.1303528 -0.11842208 -3027.0617 0 Loop time of 1.07264 on 1 procs for 460 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 = -3027.04709331 -3027.06170211 -3027.06170211 Force two-norm initial, final = 7.99817 0.00033222 Force max component initial, final = 7.45302 0.000267241 Final line search alpha, max atom move = 1 0.000267241 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72003 | 0.72003 | 0.72003 | 0.0 | 67.13 Neigh | 0.20569 | 0.20569 | 0.20569 | 0.0 | 19.18 Comm | 0.046113 | 0.046113 | 0.046113 | 0.0 | 4.30 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.1002 | | | 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: 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 = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493278 -3026.8088 -3026.8088 1312.5569 490.93622 -290.06948 3736.8039 -3026.8088 0 1493300 -3026.8116 -3026.8116 -232.89778 -510.15635 16.759528 -205.29652 -3026.8116 0 1493400 -3026.8119 -3026.8119 134.60113 62.752966 66.544434 274.50599 -3026.8119 0 1493500 -3026.8119 -3026.8119 2.3213126 9.0356606 1.9868822 -4.0586049 -3026.8119 0 1493600 -3026.8119 -3026.8119 2.8800132 4.1401282 6.9275913 -2.42768 -3026.8119 0 1493700 -3026.8119 -3026.8119 0.41369596 0.25905268 0.36985337 0.61218184 -3026.8119 0 1493800 -3026.8119 -3026.8119 0.038820389 -0.26564439 0.42519414 -0.043088584 -3026.8119 0 1493900 -3026.8119 -3026.8119 -0.0010153296 -0.00060879536 -0.0014517961 -0.00098539729 -3026.8119 0 1494000 -3026.8119 -3026.8119 5.9983441e-08 1.7834918e-06 -1.5358843e-06 -6.7657158e-08 -3026.8119 0 1494096 -3026.8119 -3026.8119 -1.2896783e-07 -9.2381057e-08 -9.763863e-08 -1.968838e-07 -3026.8119 0 Loop time of 1.60707 on 1 procs for 818 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 = -3026.80883103 -3026.81194559 -3026.81194559 Force two-norm initial, final = 3.75465 2.50142e-10 Force max component initial, final = 3.54463 1.86756e-10 Final line search alpha, max atom move = 1 1.86756e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 77.19 Neigh | 0.13205 | 0.13205 | 0.13205 | 0.0 | 8.22 Comm | 0.059355 | 0.059355 | 0.059355 | 0.0 | 3.69 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.05 Other | | 0.1741 | | | 10.83 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: 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 = 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 : 1494096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494096 -3025.7823 -3025.7823 5372.242 -254.8549 837.78314 15533.798 -3025.7823 0 1494100 -3025.7983 -3025.7983 -13210.061 -20689.684 -21969.972 3029.4744 -3025.7983 0 1494200 -3025.8332 -3025.8332 112.60883 165.75589 140.96508 31.105506 -3025.8332 0 1494300 -3025.8334 -3025.8334 27.320315 10.940549 37.55257 33.467825 -3025.8334 0 1494400 -3025.8335 -3025.8335 -6.1966153 -10.067605 -13.927646 5.4054045 -3025.8335 0 1494500 -3025.8335 -3025.8335 -1.3757425 -4.6836725 0.28132211 0.27512288 -3025.8335 0 1494600 -3025.8335 -3025.8335 0.0013422251 0.12066391 -0.054895608 -0.061741625 -3025.8335 0 1494700 -3025.8335 -3025.8335 0.0018594444 0.014517365 0.020022641 -0.028961672 -3025.8335 0 1494800 -3025.8335 -3025.8335 -0.00016485038 -0.00067924513 0.0061807475 -0.0059960535 -3025.8335 0 1494896 -3025.8335 -3025.8335 -1.2468542e-07 1.1438236e-06 1.0007804e-06 -2.5186603e-06 -3025.8335 0 Loop time of 1.62638 on 1 procs for 800 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 = -3025.78227819 -3025.83345503 -3025.83345503 Force two-norm initial, final = 15.4674 3.12837e-09 Force max component initial, final = 14.7358 2.38914e-09 Final line search alpha, max atom move = 1 2.38914e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 71.30 Neigh | 0.22702 | 0.22702 | 0.22702 | 0.0 | 13.96 Comm | 0.070257 | 0.070257 | 0.070257 | 0.0 | 4.32 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.05 Other | | 0.1684 | | | 10.35 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: 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 = 188 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494896 -3024.2248 -3024.2248 8351.89 -1319.7417 1684.9453 24690.466 -3024.2248 0 1494900 -3024.2657 -3024.2657 -21809.572 -33132.027 -35321.271 3024.5808 -3024.2657 0 1495000 -3024.3464 -3024.3464 555.5234 601.23053 491.22229 574.11737 -3024.3464 0 1495100 -3024.3471 -3024.3471 2.4816728 -10.962891 -4.7076655 23.115575 -3024.3471 0 1495200 -3024.3471 -3024.3471 -31.837949 -38.525169 -133.08544 76.096764 -3024.3471 0 1495300 -3024.3471 -3024.3471 6.5441877 -2.5163275 -5.3988278 27.547718 -3024.3471 0 1495400 -3024.3471 -3024.3471 -0.15389991 -0.47872693 0.38969276 -0.37266557 -3024.3471 0 1495500 -3024.3471 -3024.3471 -0.00060949291 0.01206809 0.045134478 -0.059031046 -3024.3471 0 1495600 -3024.3471 -3024.3471 -0.00016322265 -0.0088948259 0.006476569 0.0019285889 -3024.3471 0 1495640 -3024.3471 -3024.3471 -0.00013910089 -0.00015525507 -0.00022724967 -3.4797909e-05 -3024.3471 0 Loop time of 1.61981 on 1 procs for 744 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 = -3024.22481159 -3024.34712803 -3024.34712803 Force two-norm initial, final = 24.6175 2.81091e-07 Force max component initial, final = 23.4273 2.15686e-07 Final line search alpha, max atom move = 1 2.15686e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1399 | 1.1399 | 1.1399 | 0.0 | 70.37 Neigh | 0.30562 | 0.30562 | 0.30562 | 0.0 | 18.87 Comm | 0.05581 | 0.05581 | 0.05581 | 0.0 | 3.45 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.1176 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 232 Dangerous builds = 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 : 1495640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495640 -3022.4476 -3022.4476 9998.8965 -1771.45 2116.5157 29651.624 -3022.4476 0 1495700 -3022.6141 -3022.6141 454.11158 586.80122 713.01742 62.516103 -3022.6141 0 1495800 -3022.618 -3022.618 79.031182 68.333186 -83.222338 251.9827 -3022.618 0 1495900 -3022.6182 -3022.6182 -8.9144714 -13.637459 -1.8270698 -11.278886 -3022.6182 0 1496000 -3022.6182 -3022.6182 1.719532 0.96784136 1.0456747 3.1450801 -3022.6182 0 1496100 -3022.6182 -3022.6182 -2.1616681 -3.6296639 -0.85539614 -1.9999441 -3022.6182 0 1496200 -3022.6182 -3022.6182 1.0280677 1.3022021 2.3858084 -0.60380733 -3022.6182 0 1496300 -3022.6182 -3022.6182 -0.29988159 -0.34603338 -0.3231712 -0.23044018 -3022.6182 0 1496400 -3022.6182 -3022.6182 0.026105051 -0.060831584 0.031058563 0.10808817 -3022.6182 0 1496500 -3022.6182 -3022.6182 0.0015847985 0.015456246 -0.0057702473 -0.004931603 -3022.6182 0 1496599 -3022.6182 -3022.6182 -0.0009509302 -0.0038796187 -0.0045851006 0.0056119287 -3022.6182 0 Loop time of 2.02661 on 1 procs for 959 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 = -3022.44764032 -3022.61822237 -3022.61822237 Force two-norm initial, final = 29.5691 8.70815e-06 Force max component initial, final = 28.1444 5.3263e-06 Final line search alpha, max atom move = 1 5.3263e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4369 | 1.4369 | 1.4369 | 0.0 | 70.90 Neigh | 0.32662 | 0.32662 | 0.32662 | 0.0 | 16.12 Comm | 0.090173 | 0.090173 | 0.090173 | 0.0 | 4.45 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.05 Other | | 0.1717 | | | 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 252 Dangerous builds = 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 : 1496599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496599 -3020.6799 -3020.6799 10260.402 -2291.319 2241.3231 30831.201 -3020.6799 0 1496600 -3020.6899 -3020.6899 -6850.4753 -8464.6877 -7051.8893 -5034.8488 -3020.6899 0 1496700 -3020.8602 -3020.8602 46.103825 382.87315 -90.604706 -153.95697 -3020.8602 0 1496800 -3020.8607 -3020.8607 77.654822 80.172504 84.012624 68.779337 -3020.8607 0 1496900 -3020.8607 -3020.8607 -7.3330292 -1.2400162 -11.548297 -9.2107741 -3020.8607 0 1497000 -3020.8607 -3020.8607 1.30466 1.7490889 0.88919601 1.2756951 -3020.8607 0 1497100 -3020.8607 -3020.8607 -0.6833541 -1.1249957 -0.63823127 -0.2868353 -3020.8607 0 1497118 -3020.8607 -3020.8607 -0.081145501 0.12659352 -0.12036582 -0.2496642 -3020.8607 0 Loop time of 1.32111 on 1 procs for 519 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 = -3020.67985891 -3020.86071822 -3020.86071822 Force two-norm initial, final = 30.7621 0.000297005 Force max component initial, final = 29.2764 0.000237061 Final line search alpha, max atom move = 1 0.000237061 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8526 | 0.8526 | 0.8526 | 0.0 | 64.54 Neigh | 0.33925 | 0.33925 | 0.33925 | 0.0 | 25.68 Comm | 0.044512 | 0.044512 | 0.044512 | 0.0 | 3.37 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.04 Other | | 0.08405 | | | 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: 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 = 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 : 1497118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497118 -3021.7407 -3021.7407 -4751.2795 -996.6838 942.62956 -14199.784 -3021.7407 0 1497200 -3021.7852 -3021.7852 453.81448 503.62042 388.76008 469.06294 -3021.7852 0 1497300 -3021.7863 -3021.7863 -4.8705304 -2.8072484 -0.3135769 -11.490766 -3021.7863 0 1497400 -3021.7863 -3021.7863 -18.14502 -27.946636 14.68878 -41.177206 -3021.7863 0 1497500 -3021.7863 -3021.7863 0.55337153 2.9453327 -0.81349471 -0.47172337 -3021.7863 0 1497600 -3021.7863 -3021.7863 -2.0443204 -0.017724876 -0.37111978 -5.7441165 -3021.7863 0 1497700 -3021.7863 -3021.7863 0.053976344 0.10321368 0.029064859 0.029650492 -3021.7863 0 1497800 -3021.7863 -3021.7863 0.0023639595 0.0024187014 0.004619721 5.3456104e-05 -3021.7863 0 1497900 -3021.7863 -3021.7863 7.7125366e-08 -9.4330571e-07 1.4212829e-06 -2.4660111e-07 -3021.7863 0 1497928 -3021.7863 -3021.7863 1.1537395e-06 2.159746e-06 9.2903554e-07 3.7243697e-07 -3021.7863 0 Loop time of 1.63875 on 1 procs for 810 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 = -3021.74074942 -3021.7862904 -3021.7862904 Force two-norm initial, final = 14.1509 2.26971e-09 Force max component initial, final = 13.4897 2.05128e-09 Final line search alpha, max atom move = 1 2.05128e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 69.71 Neigh | 0.26743 | 0.26743 | 0.26743 | 0.0 | 16.32 Comm | 0.069798 | 0.069798 | 0.069798 | 0.0 | 4.26 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.158 | | | 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 188 Dangerous builds = 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 : 1497928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497928 -3020.0127 -3020.0127 9317.3393 -2981.6506 2576.1993 28357.469 -3020.0127 0 1498000 -3020.1651 -3020.1651 -77.764708 -21.242118 -51.472172 -160.57983 -3020.1651 0 1498100 -3020.1671 -3020.1671 98.325159 490.59121 7.3825932 -202.99832 -3020.1671 0 1498200 -3020.1672 -3020.1672 8.2231413 11.326849 4.6831513 8.6594241 -3020.1672 0 1498300 -3020.1672 -3020.1672 1.8010957 2.1208983 1.724975 1.5574139 -3020.1672 0 1498400 -3020.1672 -3020.1672 0.18495144 -0.32894365 0.47983479 0.40396318 -3020.1672 0 1498500 -3020.1672 -3020.1672 0.0021416613 0.0059279607 0.012554918 -0.012057895 -3020.1672 0 1498600 -3020.1672 -3020.1672 -0.034591542 -0.0077167486 -0.040241625 -0.055816253 -3020.1672 0 1498608 -3020.1672 -3020.1672 0.026569539 0.061524622 0.028732757 -0.010548762 -3020.1672 0 Loop time of 1.54008 on 1 procs for 680 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 = -3020.01267872 -3020.16717551 -3020.16717551 Force two-norm initial, final = 28.4046 7.57543e-05 Force max component initial, final = 26.9331 5.84651e-05 Final line search alpha, max atom move = 1 5.84651e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9838 | 0.9838 | 0.9838 | 0.0 | 63.88 Neigh | 0.36288 | 0.36288 | 0.36288 | 0.0 | 23.56 Comm | 0.072221 | 0.072221 | 0.072221 | 0.0 | 4.69 Output | 0.0098231 | 0.0098231 | 0.0098231 | 0.0 | 0.64 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.05 Other | | 0.1106 | | | 7.18 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: 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 = 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 : 1498608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498608 -3018.5867 -3018.5867 8500.1142 -2691.83 2291.7269 25900.446 -3018.5867 0 1498700 -3018.7131 -3018.7131 -1564.0333 -1505.1797 -1811.383 -1375.5373 -3018.7131 0 1498800 -3018.7139 -3018.7139 17.171019 -7.905835 13.660732 45.75816 -3018.7139 0 1498900 -3018.7139 -3018.7139 -24.387033 -42.516101 -17.02803 -13.616969 -3018.7139 0 1499000 -3018.7139 -3018.7139 -0.68860736 -0.35977504 -0.88872535 -0.8173217 -3018.7139 0 1499100 -3018.7139 -3018.7139 0.16914911 0.017717359 0.028499648 0.46123033 -3018.7139 0 1499200 -3018.7139 -3018.7139 0.01512166 -0.024620424 0.049096928 0.020888476 -3018.7139 0 1499300 -3018.7139 -3018.7139 0.0030211751 0.0064626612 0.00058163352 0.0020192307 -3018.7139 0 1499400 -3018.7139 -3018.7139 4.0766565e-06 -1.8579031e-06 9.3270477e-06 4.7608249e-06 -3018.7139 0 1499456 -3018.7139 -3018.7139 1.5188361e-07 1.9875372e-07 -2.8276573e-07 5.3966285e-07 -3018.7139 0 Loop time of 2.22479 on 1 procs for 848 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 = -3018.58666454 -3018.71394218 -3018.71394218 Force two-norm initial, final = 25.9165 6.95569e-10 Force max component initial, final = 24.6099 5.12757e-10 Final line search alpha, max atom move = 1 5.12757e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 72.13 Neigh | 0.30073 | 0.30073 | 0.30073 | 0.0 | 13.52 Comm | 0.090374 | 0.090374 | 0.090374 | 0.0 | 4.06 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.04 Other | | 0.2278 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1499456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499456 -3017.3771 -3017.3771 7344.1089 -2293.2805 1947.2705 22378.337 -3017.3771 0 1499500 -3017.4669 -3017.4669 52.845087 -99.007585 -89.468177 347.01102 -3017.4669 0 1499600 -3017.472 -3017.472 -19.839246 -22.802878 2.4941394 -39.208999 -3017.472 0 1499700 -3017.472 -3017.472 0.31872064 6.3665717 -11.923691 6.5132818 -3017.472 0 1499800 -3017.472 -3017.472 -0.33266353 -0.16404612 -0.052939036 -0.78100543 -3017.472 0 1499900 -3017.472 -3017.472 0.069994795 0.072390829 -0.26522488 0.40281843 -3017.472 0 1500000 -3017.472 -3017.472 0.052579524 0.044915844 -0.040621134 0.15344386 -3017.472 0 1500100 -3017.472 -3017.472 0.082528082 -0.0024357974 0.15509783 0.094922217 -3017.472 0 1500200 -3017.472 -3017.472 -0.014117561 -0.013403217 0.00070906171 -0.029658528 -3017.472 0 1500300 -3017.472 -3017.472 0.0059047963 0.006233842 0.002228872 0.009251675 -3017.472 0 1500400 -3017.472 -3017.472 3.3899003e-07 -2.834184e-06 2.0267325e-06 1.8244216e-06 -3017.472 0 1500500 -3017.472 -3017.472 -3.3234645e-07 -1.7886654e-07 -8.0677529e-07 -1.1397507e-08 -3017.472 0 Loop time of 2.64361 on 1 procs for 1044 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 = -3017.37711309 -3017.47201556 -3017.47201556 Force two-norm initial, final = 22.3716 1.52649e-09 Force max component initial, final = 21.2716 7.67112e-10 Final line search alpha, max atom move = 1 7.67112e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0546 | 2.0546 | 2.0546 | 0.0 | 77.72 Neigh | 0.23192 | 0.23192 | 0.23192 | 0.0 | 8.77 Comm | 0.084825 | 0.084825 | 0.084825 | 0.0 | 3.21 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.05 Other | | 0.2707 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 183 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500500 -3016.399 -3016.399 5914.1582 -2008.6687 1521.5066 18229.637 -3016.399 0 1500600 -3016.4623 -3016.4623 -56.536499 713.48957 -171.88997 -711.2091 -3016.4623 0 1500700 -3016.4626 -3016.4626 5.9169954 -0.27495864 20.240856 -2.2149108 -3016.4626 0 1500800 -3016.4626 -3016.4626 5.1796431 16.039318 -4.8620694 4.3616805 -3016.4626 0 1500900 -3016.4626 -3016.4626 13.4253 8.898045 4.7246166 26.653237 -3016.4626 0 1501000 -3016.4626 -3016.4626 -1.2066695 -2.6584031 -1.5725999 0.61099438 -3016.4626 0 1501100 -3016.4626 -3016.4626 0.307185 -0.22932615 0.2830577 0.86782344 -3016.4626 0 1501200 -3016.4626 -3016.4626 0.022767 -0.11254623 -0.047948062 0.22879529 -3016.4626 0 1501300 -3016.4626 -3016.4626 0.010967186 -0.003779408 0.024824311 0.011856655 -3016.4626 0 1501400 -3016.4626 -3016.4626 -0.026688484 0.0083563266 -0.055561399 -0.03286038 -3016.4626 0 1501500 -3016.4626 -3016.4626 0.0061300671 0.005168551 0.0045606855 0.008660965 -3016.4626 0 1501600 -3016.4626 -3016.4626 -0.0011467819 -0.0012257307 -0.0011761251 -0.0010384899 -3016.4626 0 1501639 -3016.4626 -3016.4626 -0.00026406268 -0.00032571444 -0.00020971023 -0.00025676337 -3016.4626 0 Loop time of 2.99889 on 1 procs for 1139 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 = -3016.3990498 -3016.46263925 -3016.46263925 Force two-norm initial, final = 18.2275 4.43558e-07 Force max component initial, final = 17.3341 3.09816e-07 Final line search alpha, max atom move = 1 3.09816e-07 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1833 | 2.1833 | 2.1833 | 0.0 | 72.80 Neigh | 0.39022 | 0.39022 | 0.39022 | 0.0 | 13.01 Comm | 0.14898 | 0.14898 | 0.14898 | 0.0 | 4.97 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.04 Other | | 0.2749 | | | 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: 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 = 247 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501639 -3015.6549 -3015.6549 4544.5292 -1582.9715 1174.5462 14042.013 -3015.6549 0 1501700 -3015.6915 -3015.6915 -3.1467837 -298.15082 -205.8283 494.53878 -3015.6915 0 1501800 -3015.6925 -3015.6925 -23.792286 -25.367123 -25.386773 -20.622961 -3015.6925 0 1501900 -3015.6925 -3015.6925 -1.1297602 -4.6681764 -4.7649468 6.0438425 -3015.6925 0 1502000 -3015.6925 -3015.6925 -7.1713081 2.0367672 -8.3974534 -15.153238 -3015.6925 0 1502100 -3015.6925 -3015.6925 -0.0068651884 -1.2438113 -0.47236094 1.6955767 -3015.6925 0 1502200 -3015.6925 -3015.6925 0.089109015 0.10319326 0.067662608 0.096471181 -3015.6925 0 1502300 -3015.6925 -3015.6925 0.029278641 0.016535967 0.043007481 0.028292476 -3015.6925 0 1502400 -3015.6925 -3015.6925 0.0017566265 0.019954012 -0.0021190916 -0.012565042 -3015.6925 0 1502495 -3015.6925 -3015.6925 8.3769942e-05 7.5409594e-05 4.7607608e-05 0.00012829262 -3015.6925 0 Loop time of 1.78845 on 1 procs for 856 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 = -3015.65490037 -3015.69251452 -3015.69251452 Force two-norm initial, final = 14.0316 1.81974e-07 Force max component initial, final = 13.3561 1.22025e-07 Final line search alpha, max atom move = 1 1.22025e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2925 | 1.2925 | 1.2925 | 0.0 | 72.27 Neigh | 0.24852 | 0.24852 | 0.24852 | 0.0 | 13.90 Comm | 0.078984 | 0.078984 | 0.078984 | 0.0 | 4.42 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.1673 | | | 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: 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 = 195 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502495 -3015.1427 -3015.1427 3080.6882 -1220.4396 820.91362 9641.5905 -3015.1427 0 1502500 -3015.1535 -3015.1535 -6739.2155 -6810.7017 -4921.2914 -8485.6534 -3015.1535 0 1502600 -3015.1607 -3015.1607 57.764558 -31.720665 207.22279 -2.2084529 -3015.1607 0 1502700 -3015.1607 -3015.1607 -1.9025708 -3.9662851 -3.5847276 1.8433003 -3015.1607 0 1502800 -3015.1607 -3015.1607 39.771412 55.252963 31.267886 32.793387 -3015.1607 0 1502900 -3015.1607 -3015.1607 0.37314652 -0.40824037 -1.7938301 3.32151 -3015.1607 0 1503000 -3015.1607 -3015.1607 0.45804572 0.25899875 -0.12575959 1.240898 -3015.1607 0 1503100 -3015.1607 -3015.1607 0.032967999 0.05499143 0.031416441 0.012496127 -3015.1607 0 1503200 -3015.1607 -3015.1607 5.735993e-05 0.0012121841 -8.966737e-05 -0.00095043693 -3015.1607 0 1503229 -3015.1607 -3015.1607 0.00010002982 0.0027946464 0.0020679075 -0.0045624644 -3015.1607 0 Loop time of 1.46871 on 1 procs for 734 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 = -3015.14272731 -3015.16074297 -3015.16074297 Force two-norm initial, final = 9.6484 8.18802e-06 Force max component initial, final = 9.17269 4.34056e-06 Final line search alpha, max atom move = 1 4.34056e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 69.94 Neigh | 0.25764 | 0.25764 | 0.25764 | 0.0 | 17.54 Comm | 0.052123 | 0.052123 | 0.052123 | 0.0 | 3.55 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.05 Other | | 0.1307 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59680 ave 59680 max 59680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59680 Ave neighs/atom = 514.483 Neighbor list builds = 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 : 1503229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503229 -3014.8602 -3014.8602 1748.1047 -508.27821 437.0373 5315.5551 -3014.8602 0 1503300 -3014.8657 -3014.8657 -36.223978 -19.804601 3.6184335 -92.485768 -3014.8657 0 1503400 -3014.8658 -3014.8658 -38.130039 -2.3537655 -9.2169964 -102.81936 -3014.8658 0 1503500 -3014.8658 -3014.8658 1.6612109 3.0721237 2.474104 -0.56259515 -3014.8658 0 1503600 -3014.8658 -3014.8658 0.48052161 0.96862884 -1.1033474 1.5762834 -3014.8658 0 1503700 -3014.8658 -3014.8658 -0.68835018 0.960503 -0.54165101 -2.4839025 -3014.8658 0 1503798 -3014.8658 -3014.8658 0.016157073 0.01688977 0.011245574 0.020335875 -3014.8658 0 Loop time of 1.25152 on 1 procs for 569 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 = -3014.86024783 -3014.86584303 -3014.86584303 Force two-norm initial, final = 5.30228 3.26484e-05 Force max component initial, final = 5.05784 1.93499e-05 Final line search alpha, max atom move = 1 1.93499e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83838 | 0.83838 | 0.83838 | 0.0 | 66.99 Neigh | 0.26291 | 0.26291 | 0.26291 | 0.0 | 21.01 Comm | 0.041701 | 0.041701 | 0.041701 | 0.0 | 3.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.1078 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 157 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503798 -3014.8046 -3014.8046 401.93183 -68.416563 148.51459 1125.6975 -3014.8046 0 1503800 -3014.8046 -3014.8046 16.589212 148.05152 106.71451 -204.99839 -3014.8046 0 1503900 -3014.8049 -3014.8049 31.561315 84.670146 -22.768707 32.782508 -3014.8049 0 1504000 -3014.8049 -3014.8049 -0.27214328 -0.55924529 -0.57146885 0.31428429 -3014.8049 0 1504100 -3014.8049 -3014.8049 -0.27112127 -0.34559756 -0.24555704 -0.2222092 -3014.8049 0 1504200 -3014.8049 -3014.8049 -0.00042457527 0.00015025601 4.8940999e-06 -0.0014288759 -3014.8049 0 1504288 -3014.8049 -3014.8049 4.8858875e-07 9.804453e-08 4.523439e-07 9.1537782e-07 -3014.8049 0 Loop time of 0.847132 on 1 procs for 490 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 = -3014.80460645 -3014.80485725 -3014.80485725 Force two-norm initial, final = 1.12428 1.11386e-09 Force max component initial, final = 1.07122 8.71078e-10 Final line search alpha, max atom move = 1 8.71078e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66999 | 0.66999 | 0.66999 | 0.0 | 79.09 Neigh | 0.067313 | 0.067313 | 0.067313 | 0.0 | 7.95 Comm | 0.030676 | 0.030676 | 0.030676 | 0.0 | 3.62 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.06 Other | | 0.07853 | | | 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: 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 = 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 : 1504288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504288 -3014.9769 -3014.9769 -989.3177 373.424 -267.49733 -3073.8798 -3014.9769 0 1504300 -3014.9784 -3014.9784 -426.40795 -343.80101 -322.81996 -612.60287 -3014.9784 0 1504400 -3014.9788 -3014.9788 -0.04991306 -36.865467 90.681063 -53.965335 -3014.9788 0 1504500 -3014.9788 -3014.9788 -5.8269681 -0.051347881 -5.1437447 -12.285812 -3014.9788 0 1504600 -3014.9788 -3014.9788 -0.64495541 -0.2704962 -0.98955515 -0.67481488 -3014.9788 0 1504700 -3014.9788 -3014.9788 -4.1258559 -2.5561849 -2.558279 -7.263104 -3014.9788 0 1504800 -3014.9788 -3014.9788 -0.16308389 -0.28640136 -0.61854164 0.41569133 -3014.9788 0 1504900 -3014.9788 -3014.9788 -0.12943038 0.1175635 0.22996542 -0.73582007 -3014.9788 0 1505000 -3014.9788 -3014.9788 -0.062540339 -0.049008081 -0.079755989 -0.058856948 -3014.9788 0 1505100 -3014.9788 -3014.9788 -0.043297675 0.012190732 -0.058319341 -0.083764417 -3014.9788 0 1505200 -3014.9788 -3014.9788 0.0008958401 0.0083028991 -0.0010869433 -0.0045284355 -3014.9788 0 1505230 -3014.9788 -3014.9788 0.0020398894 0.0023985133 0.001975971 0.001745184 -3014.9788 0 Loop time of 2.09683 on 1 procs for 942 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 = -3014.97693898 -3014.97880877 -3014.97880877 Force two-norm initial, final = 3.06953 3.42968e-06 Force max component initial, final = 2.92517 2.28235e-06 Final line search alpha, max atom move = 1 2.28235e-06 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5644 | 1.5644 | 1.5644 | 0.0 | 74.61 Neigh | 0.19667 | 0.19667 | 0.19667 | 0.0 | 9.38 Comm | 0.12697 | 0.12697 | 0.12697 | 0.0 | 6.06 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.016236 | 0.016236 | 0.016236 | 0.0 | 0.77 Other | | 0.1923 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1505230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505230 -3015.3771 -3015.3771 -2215.4487 871.66515 -560.83474 -6957.1765 -3015.3771 0 1505300 -3015.3869 -3015.3869 553.63694 1202.7856 -32.570588 490.69584 -3015.3869 0 1505400 -3015.3872 -3015.3872 -12.144326 9.0126862 -59.059574 13.613909 -3015.3872 0 1505500 -3015.3872 -3015.3872 2.7658862 -11.723521 11.738421 8.2827594 -3015.3872 0 1505600 -3015.3872 -3015.3872 -2.5002868 -3.2643976 -5.6028514 1.3663887 -3015.3872 0 1505700 -3015.3872 -3015.3872 0.02127277 0.046736852 0.22264415 -0.20556269 -3015.3872 0 1505800 -3015.3872 -3015.3872 0.0043028568 0.0071956928 0.0095218541 -0.0038089764 -3015.3872 0 1505900 -3015.3872 -3015.3872 0.00044374862 0.00089865442 8.4843978e-05 0.00034774747 -3015.3872 0 1506000 -3015.3872 -3015.3872 -1.3055236e-07 1.2125714e-06 3.2098093e-07 -1.9252094e-06 -3015.3872 0 1506040 -3015.3872 -3015.3872 1.5499388e-07 2.3138974e-07 1.5474453e-07 7.8847372e-08 -3015.3872 0 Loop time of 2.56525 on 1 procs for 810 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 = -3015.37708034 -3015.38722484 -3015.38722484 Force two-norm initial, final = 6.96059 3.57135e-10 Force max component initial, final = 6.62026 2.20155e-10 Final line search alpha, max atom move = 1 2.20155e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9454 | 1.9454 | 1.9454 | 0.0 | 75.84 Neigh | 0.24505 | 0.24505 | 0.24505 | 0.0 | 9.55 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 3.91 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.04 Other | | 0.2734 | | | 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: 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 = 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 : 1506040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506040 -3016.0076 -3016.0076 -3562.5365 1188.249 -965.36455 -10910.494 -3016.0076 0 1506100 -3016.0318 -3016.0318 43.294971 -59.200481 -36.087796 225.17319 -3016.0318 0 1506200 -3016.0327 -3016.0327 -65.425579 -46.400299 -11.668281 -138.20816 -3016.0327 0 1506300 -3016.0327 -3016.0327 -9.928198 27.260639 -15.460667 -41.584567 -3016.0327 0 1506400 -3016.0327 -3016.0327 0.75247688 0.6222305 0.85561338 0.77958674 -3016.0327 0 1506500 -3016.0327 -3016.0327 1.203807 2.1083246 1.2904182 0.21267834 -3016.0327 0 1506600 -3016.0327 -3016.0327 0.85573821 0.19855639 1.1643095 1.2043487 -3016.0327 0 1506700 -3016.0327 -3016.0327 0.090351483 -0.65568427 0.21918144 0.70755728 -3016.0327 0 1506800 -3016.0327 -3016.0327 0.0026944092 0.01870881 0.0070463487 -0.017671931 -3016.0327 0 1506900 -3016.0327 -3016.0327 2.4925161e-05 -2.5760152e-05 1.662733e-06 9.8872902e-05 -3016.0327 0 1507000 -3016.0327 -3016.0327 8.8995248e-06 9.9593495e-06 1.0641773e-05 6.0974518e-06 -3016.0327 0 1507023 -3016.0327 -3016.0327 1.8672575e-07 2.0316223e-07 2.7724736e-07 7.9767668e-08 -3016.0327 0 Loop time of 2.92004 on 1 procs for 983 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 = -3016.00760897 -3016.03274052 -3016.03274052 Force two-norm initial, final = 10.8975 4.96157e-10 Force max component initial, final = 10.3809 2.63743e-10 Final line search alpha, max atom move = 1 2.63743e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2841 | 2.2841 | 2.2841 | 0.0 | 78.22 Neigh | 0.31315 | 0.31315 | 0.31315 | 0.0 | 10.72 Comm | 0.092485 | 0.092485 | 0.092485 | 0.0 | 3.17 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.04 Other | | 0.2288 | | | 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: 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 = 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 : 1507023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507023 -3016.8705 -3016.8705 -4764.5026 1526.0205 -1217.152 -14602.376 -3016.8705 0 1507100 -3016.9161 -3016.9161 -86.284248 -923.16668 -136.43739 800.75132 -3016.9161 0 1507200 -3016.9166 -3016.9166 -162.87348 -203.90353 -102.80581 -181.9111 -3016.9166 0 1507300 -3016.9167 -3016.9167 -1.4301709 -2.5366303 -3.9854962 2.231614 -3016.9167 0 1507400 -3016.9167 -3016.9167 -10.13076 -14.011873 -2.743866 -13.636542 -3016.9167 0 1507500 -3016.9167 -3016.9167 2.0232453 1.5377457 5.8643831 -1.332393 -3016.9167 0 1507600 -3016.9167 -3016.9167 1.1763486 2.2160245 3.2189079 -1.9058866 -3016.9167 0 1507700 -3016.9167 -3016.9167 -0.04943095 -0.070665313 -0.14045509 0.062827553 -3016.9167 0 1507800 -3016.9167 -3016.9167 -0.013103294 -0.00052180417 0.002227904 -0.041015981 -3016.9167 0 1507900 -3016.9167 -3016.9167 -3.4360487e-06 -3.7295347e-06 -3.5898492e-06 -2.9887621e-06 -3016.9167 0 1508000 -3016.9167 -3016.9167 4.3315225e-08 8.0173443e-08 1.1034995e-07 -6.0577722e-08 -3016.9167 0 1508026 -3016.9167 -3016.9167 -1.188085e-07 -7.0530221e-08 -2.5545263e-07 -3.0442645e-08 -3016.9167 0 Loop time of 2.79996 on 1 procs for 1003 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 = -3016.870494 -3016.91665802 -3016.91665802 Force two-norm initial, final = 14.5774 2.65665e-10 Force max component initial, final = 13.8909 2.42948e-10 Final line search alpha, max atom move = 1 2.42948e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9631 | 1.9631 | 1.9631 | 0.0 | 70.11 Neigh | 0.50646 | 0.50646 | 0.50646 | 0.0 | 18.09 Comm | 0.079632 | 0.079632 | 0.079632 | 0.0 | 2.84 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.04 Other | | 0.2493 | | | 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: 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 = 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 : 1508026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508026 -3017.9671 -3017.9671 -5857.2044 1862.9496 -1504.6325 -17929.93 -3017.9671 0 1508100 -3018.0372 -3018.0372 -912.35141 -897.7857 -1733.5142 -105.75435 -3018.0372 0 1508200 -3018.0387 -3018.0387 32.617846 10.606962 -17.903002 105.14958 -3018.0387 0 1508300 -3018.0387 -3018.0387 17.782851 -3.8780372 10.161683 47.064907 -3018.0387 0 1508400 -3018.0387 -3018.0387 -1.1384848 -4.0327422 -0.7502481 1.367536 -3018.0387 0 1508500 -3018.0387 -3018.0387 0.068034104 1.0728284 -0.96793416 0.099208058 -3018.0387 0 1508600 -3018.0387 -3018.0387 0.27696801 -0.19413084 0.39637212 0.62866275 -3018.0387 0 1508700 -3018.0387 -3018.0387 0.15672003 0.55590074 0.076164767 -0.16190541 -3018.0387 0 1508800 -3018.0387 -3018.0387 0.21006902 0.35869126 0.17050141 0.1010144 -3018.0387 0 1508900 -3018.0387 -3018.0387 0.0016423184 0.00012401429 0.0026727754 0.0021301654 -3018.0387 0 1509000 -3018.0387 -3018.0387 3.7479677e-05 3.7729565e-05 8.0194967e-06 6.6689971e-05 -3018.0387 0 1509059 -3018.0387 -3018.0387 -3.8780733e-07 -7.9513205e-07 -3.0238295e-07 -6.5907e-08 -3018.0387 0 Loop time of 3.50268 on 1 procs for 1033 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 = -3017.96714003 -3018.03873971 -3018.03873971 Force two-norm initial, final = 17.9121 1.89923e-09 Force max component initial, final = 17.0518 7.55916e-10 Final line search alpha, max atom move = 1 7.55916e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5686 | 2.5686 | 2.5686 | 0.0 | 73.33 Neigh | 0.42229 | 0.42229 | 0.42229 | 0.0 | 12.06 Comm | 0.1821 | 0.1821 | 0.1821 | 0.0 | 5.20 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.04 Other | | 0.3281 | | | 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: 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 = 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 : 1509059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509059 -3019.2856 -3019.2856 -6835.1113 2145.7054 -1758.2159 -20892.823 -3019.2856 0 1509100 -3019.3815 -3019.3815 -1167.4496 1022.2391 -2355.2512 -2169.3366 -3019.3815 0 1509200 -3019.3853 -3019.3853 -15.714451 24.482859 -84.286903 12.66069 -3019.3853 0 1509300 -3019.3855 -3019.3855 -14.639382 -2.8052654 0.4622262 -41.575105 -3019.3855 0 1509400 -3019.3855 -3019.3855 17.108966 26.596577 1.7070442 23.023277 -3019.3855 0 1509500 -3019.3855 -3019.3855 -0.24093227 1.0009825 -1.1652628 -0.55851654 -3019.3855 0 1509600 -3019.3855 -3019.3855 -0.33325113 -0.1811895 -0.58558145 -0.23298246 -3019.3855 0 1509700 -3019.3855 -3019.3855 -0.13292196 -0.099809821 -0.19754346 -0.10141261 -3019.3855 0 1509800 -3019.3855 -3019.3855 0.057781026 0.096694482 0.023266515 0.05338208 -3019.3855 0 1509900 -3019.3855 -3019.3855 3.8637862e-05 0.00019369158 -7.2919006e-05 -4.8589914e-06 -3019.3855 0 1509991 -3019.3855 -3019.3855 -1.7394291e-06 -3.6318699e-06 -4.1168565e-06 2.5304392e-06 -3019.3855 0 Loop time of 2.25941 on 1 procs for 932 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 = -3019.28559098 -3019.38551567 -3019.38551567 Force two-norm initial, final = 20.8825 6.68822e-09 Force max component initial, final = 19.8633 3.91272e-09 Final line search alpha, max atom move = 1 3.91272e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5847 | 1.5847 | 1.5847 | 0.0 | 70.14 Neigh | 0.41169 | 0.41169 | 0.41169 | 0.0 | 18.22 Comm | 0.068655 | 0.068655 | 0.068655 | 0.0 | 3.04 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.04 Other | | 0.1932 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 268 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 : 1509991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509991 -3020.7981 -3020.7981 -7615.8353 2296.8952 -1951.3569 -23193.044 -3020.7981 0 1510000 -3020.8859 -3020.8859 556.22953 -6944.0097 8121.539 491.15934 -3020.8859 0 1510100 -3020.9241 -3020.9241 199.62886 657.73226 705.82091 -764.66658 -3020.9241 0 1510200 -3020.9248 -3020.9248 52.689779 -5.2105137 96.700036 66.579815 -3020.9248 0 1510300 -3020.9248 -3020.9248 -41.594317 2.2326401 -91.328378 -35.687213 -3020.9248 0 1510400 -3020.9248 -3020.9248 0.27186862 8.9754195 -9.4977913 1.3379776 -3020.9248 0 1510500 -3020.9248 -3020.9248 -1.3782368 -4.0062935 -3.1123241 2.9839074 -3020.9248 0 1510600 -3020.9248 -3020.9248 0.12701347 0.53666394 -0.36372251 0.20809898 -3020.9248 0 1510648 -3020.9248 -3020.9248 0.16474957 0.17350902 0.40375766 -0.08301798 -3020.9248 0 Loop time of 2.28212 on 1 procs for 657 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 = -3020.79811636 -3020.92480316 -3020.92480316 Force two-norm initial, final = 23.1883 0.000453527 Force max component initial, final = 22.042 0.000383583 Final line search alpha, max atom move = 1 0.000383583 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 64.29 Neigh | 0.47606 | 0.47606 | 0.47606 | 0.0 | 20.86 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 5.05 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.03 Other | | 0.2225 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1510648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510648 -3022.4465 -3022.4465 -8085.0509 2321.3417 -2071.6455 -24504.849 -3022.4465 0 1510700 -3022.5832 -3022.5832 -1594.7167 -2735.724 -2271.8557 223.42968 -3022.5832 0 1510800 -3022.5899 -3022.5899 160.80702 329.60382 -5.593104 158.41036 -3022.5899 0 1510900 -3022.5901 -3022.5901 -265.66593 -232.94585 -279.06664 -284.98528 -3022.5901 0 1511000 -3022.5901 -3022.5901 -1.7295288 -4.2389566 0.1307248 -1.0803546 -3022.5901 0 1511100 -3022.5901 -3022.5901 1.8737966 2.2832554 2.2439529 1.0941814 -3022.5901 0 1511200 -3022.5901 -3022.5901 0.46518041 2.0135215 -0.3742818 -0.24369848 -3022.5901 0 1511300 -3022.5901 -3022.5901 0.007338851 0.092707814 -0.14407912 0.073387864 -3022.5901 0 1511400 -3022.5901 -3022.5901 -0.0075230839 -0.1217849 0.05145678 0.04775887 -3022.5901 0 1511500 -3022.5901 -3022.5901 -1.1531607e-05 -0.00017872702 0.00098246365 -0.00083833145 -3022.5901 0 1511600 -3022.5901 -3022.5901 -1.2371187e-05 -1.4568052e-05 -1.0982037e-05 -1.1563471e-05 -3022.5901 0 1511671 -3022.5901 -3022.5901 -4.6833834e-08 -3.7671055e-08 5.2949323e-10 -1.0335994e-07 -3022.5901 0 Loop time of 2.46537 on 1 procs for 1023 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 = -3022.4464628 -3022.59007669 -3022.59007669 Force two-norm initial, final = 24.502 1.78175e-10 Force max component initial, final = 23.2791 9.81952e-11 Final line search alpha, max atom move = 1 9.81952e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7443 | 1.7443 | 1.7443 | 0.0 | 70.75 Neigh | 0.45447 | 0.45447 | 0.45447 | 0.0 | 18.43 Comm | 0.092238 | 0.092238 | 0.092238 | 0.0 | 3.74 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.05 Other | | 0.1728 | | | 7.01 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 221 Dangerous builds = 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 : 1511671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511671 -3024.115 -3024.115 -8182.328 2058.9112 -2409.0512 -24196.844 -3024.115 0 1511700 -3024.2424 -3024.2424 -333.15097 -70.324393 -396.60314 -532.52538 -3024.2424 0 1511800 -3024.256 -3024.256 -24.371454 -193.22597 -82.425364 202.53697 -3024.256 0 1511900 -3024.2561 -3024.2561 -4.956239 -7.0844701 -7.7695191 -0.014727951 -3024.2561 0 1512000 -3024.2561 -3024.2561 17.553918 25.895399 2.2341793 24.532175 -3024.2561 0 1512100 -3024.2561 -3024.2561 -0.20789697 -3.3338218 11.002921 -8.2927898 -3024.2561 0 1512200 -3024.2561 -3024.2561 0.087245593 0.061282176 0.037728773 0.16272583 -3024.2561 0 1512300 -3024.2561 -3024.2561 0.072646122 -0.45040176 -0.23478569 0.90312582 -3024.2561 0 1512400 -3024.2561 -3024.2561 -0.0013991582 -0.0010186873 -0.0006710496 -0.0025077377 -3024.2561 0 1512403 -3024.2561 -3024.2561 0.00021121436 0.00031868947 8.3150517e-05 0.0002318031 -3024.2561 0 Loop time of 2.25171 on 1 procs for 732 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 = -3024.1149502 -3024.25613795 -3024.25613795 Force two-norm initial, final = 24.2102 4.68522e-07 Force max component initial, final = 22.9768 3.02455e-07 Final line search alpha, max atom move = 1 3.02455e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 67.60 Neigh | 0.41753 | 0.41753 | 0.41753 | 0.0 | 18.54 Comm | 0.087704 | 0.087704 | 0.087704 | 0.0 | 3.90 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.04 Other | | 0.2234 | | | 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: 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 = 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 : 1512403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512403 -3025.6129 -3025.6129 -7157.0729 1757.8396 -2104.9898 -21124.068 -3025.6129 0 1512500 -3025.7201 -3025.7201 1013.8668 1317.5766 809.56234 914.46144 -3025.7201 0 1512600 -3025.7213 -3025.7213 11.655232 23.878651 -20.873846 31.96089 -3025.7213 0 1512700 -3025.7214 -3025.7214 -19.497699 -41.928121 -12.821917 -3.7430604 -3025.7214 0 1512800 -3025.7214 -3025.7214 5.0554833 6.9167129 3.2336705 5.0160666 -3025.7214 0 1512900 -3025.7214 -3025.7214 0.31355256 2.0318082 0.23563406 -1.3267845 -3025.7214 0 1513000 -3025.7214 -3025.7214 -0.38372056 -0.64906265 -0.32694322 -0.17515581 -3025.7214 0 1513100 -3025.7214 -3025.7214 -0.030579316 0.0042729059 0.0043432403 -0.1003541 -3025.7214 0 1513200 -3025.7214 -3025.7214 0.00041225169 0.00039372838 0.00039609132 0.00044693537 -3025.7214 0 1513300 -3025.7214 -3025.7214 -2.9894931e-08 6.8562757e-08 -3.1271549e-07 1.5446793e-07 -3025.7214 0 1513386 -3025.7214 -3025.7214 -9.2748363e-08 -2.3883474e-09 -1.9502442e-08 -2.563543e-07 -3025.7214 0 Loop time of 2.55352 on 1 procs for 983 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 = -3025.61289211 -3025.72136285 -3025.72136285 Force two-norm initial, final = 21.1468 3.00329e-10 Force max component initial, final = 20.0508 2.43346e-10 Final line search alpha, max atom move = 1 2.43346e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9132 | 1.9132 | 1.9132 | 0.0 | 74.92 Neigh | 0.34247 | 0.34247 | 0.34247 | 0.0 | 13.41 Comm | 0.089104 | 0.089104 | 0.089104 | 0.0 | 3.49 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.04 Other | | 0.2074 | | | 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: 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 = 262 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 : 1513386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513386 -3026.6774 -3026.6774 -4920.6427 1310.6148 -1520.96 -14551.583 -3026.6774 0 1513400 -3026.7189 -3026.7189 -945.96322 -2045.6174 474.74513 -1267.0174 -3026.7189 0 1513500 -3026.7283 -3026.7283 -170.48319 -51.613064 -148.39907 -311.43744 -3026.7283 0 1513600 -3026.7285 -3026.7285 -131.4503 -135.26577 -171.73826 -87.346856 -3026.7285 0 1513700 -3026.7286 -3026.7286 1.0310274 1.6100856 2.1283152 -0.64531847 -3026.7286 0 1513800 -3026.7286 -3026.7286 0.047363767 -0.72492861 -1.3348878 2.2019078 -3026.7286 0 1513900 -3026.7286 -3026.7286 -1.4924652 -0.88567654 -1.4830898 -2.1086292 -3026.7286 0 1514000 -3026.7286 -3026.7286 2.6120373 2.2417141 0.77025744 4.8241403 -3026.7286 0 1514100 -3026.7286 -3026.7286 0.0072861129 -0.12692749 0.08682851 0.061957323 -3026.7286 0 1514200 -3026.7286 -3026.7286 0.036286928 0.032640332 0.02632841 0.049892042 -3026.7286 0 1514300 -3026.7286 -3026.7286 -2.2106211e-05 2.4629361e-05 -0.00013110695 4.0158958e-05 -3026.7286 0 1514400 -3026.7286 -3026.7286 -2.182123e-05 0.00030543495 -0.00014484761 -0.00022605103 -3026.7286 0 1514431 -3026.7286 -3026.7286 4.2135999e-05 7.0925109e-05 2.0543213e-05 3.4939674e-05 -3026.7286 0 Loop time of 2.52864 on 1 procs for 1045 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 = -3026.67735674 -3026.72856781 -3026.72856781 Force two-norm initial, final = 14.5958 7.83037e-08 Force max component initial, final = 13.8074 6.72749e-08 Final line search alpha, max atom move = 1 6.72749e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.821 | 1.821 | 1.821 | 0.0 | 72.02 Neigh | 0.34535 | 0.34535 | 0.34535 | 0.0 | 13.66 Comm | 0.098343 | 0.098343 | 0.098343 | 0.0 | 3.89 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.05 Other | | 0.2624 | | | 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 282 Dangerous builds = 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 : 1514431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514431 -3027.033 -3027.033 -1575.1857 565.55325 -651.73281 -4639.3776 -3027.033 0 1514500 -3027.0379 -3027.0379 -63.073679 -2.8369541 144.23541 -330.6195 -3027.0379 0 1514600 -3027.038 -3027.038 2.7427166 81.88489 -25.97736 -47.67938 -3027.038 0 1514700 -3027.038 -3027.038 -3.5743801 0.3275005 0.40218728 -11.452828 -3027.038 0 1514800 -3027.038 -3027.038 -0.4497622 -0.16568712 5.1024764 -6.2860758 -3027.038 0 1514900 -3027.038 -3027.038 0.40830586 1.0910171 2.6152089 -2.4813085 -3027.038 0 1515000 -3027.038 -3027.038 0.011984921 0.017591546 0.0074101927 0.010953025 -3027.038 0 1515100 -3027.038 -3027.038 3.0581332e-06 1.6387911e-05 1.1015014e-05 -1.8228525e-05 -3027.038 0 1515132 -3027.038 -3027.038 1.8424116e-06 9.505726e-06 -2.337411e-06 -1.6410802e-06 -3027.038 0 Loop time of 2.33167 on 1 procs for 701 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 = -3027.03296331 -3027.03799961 -3027.03799961 Force two-norm initial, final = 4.68683 2.37061e-08 Force max component initial, final = 4.40112 9.01654e-09 Final line search alpha, max atom move = 1 9.01654e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.681 | 1.681 | 1.681 | 0.0 | 72.09 Neigh | 0.33549 | 0.33549 | 0.33549 | 0.0 | 14.39 Comm | 0.089969 | 0.089969 | 0.089969 | 0.0 | 3.86 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.04 Other | | 0.2241 | | | 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: 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 = 158 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 : 1515132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515132 -3026.5498 -3026.5498 2565.1076 -135.7977 484.83272 7346.2879 -3026.5498 0 1515200 -3026.5613 -3026.5613 -104.46702 -217.29498 134.66398 -230.77007 -3026.5613 0 1515300 -3026.5616 -3026.5616 4.0120853 3.2090703 6.7620209 2.0651648 -3026.5616 0 1515400 -3026.5616 -3026.5616 -0.93086004 -0.50309538 -1.7915474 -0.49793734 -3026.5616 0 1515500 -3026.5617 -3026.5617 -0.30139783 -0.18218507 3.2803011 -4.0023095 -3026.5617 0 1515600 -3026.5617 -3026.5617 -0.71315348 -0.0895649 -2.5414467 0.49155111 -3026.5617 0 1515700 -3026.5617 -3026.5617 0.00098464111 0.00060001074 -0.0012125135 0.0035664261 -3026.5617 0 1515800 -3026.5617 -3026.5617 1.3520444e-05 1.2991527e-05 1.887838e-05 8.6914245e-06 -3026.5617 0 1515900 -3026.5617 -3026.5617 7.4944196e-08 4.8645094e-07 -1.4162528e-07 -1.1999307e-07 -3026.5617 0 1515999 -3026.5617 -3026.5617 1.6096782e-07 2.2538048e-07 1.1188968e-07 1.4563329e-07 -3026.5617 0 Loop time of 2.67784 on 1 procs for 867 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 = -3026.54979724 -3026.56165029 -3026.56165029 Force two-norm initial, final = 7.31884 3.41425e-10 Force max component initial, final = 6.96853 2.13824e-10 Final line search alpha, max atom move = 1 2.13824e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9821 | 1.9821 | 1.9821 | 0.0 | 74.02 Neigh | 0.33028 | 0.33028 | 0.33028 | 0.0 | 12.33 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 4.03 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.04 Other | | 0.2562 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 144 Dangerous builds = 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 : 1515999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515999 -3025.3481 -3025.3481 6136.9015 -1284.9374 1470.213 18225.429 -3025.3481 0 1516000 -3025.3516 -3025.3516 -4194.7355 -5209.1271 -4271.158 -3103.9215 -3025.3516 0 1516100 -3025.418 -3025.418 299.57681 176.70312 601.52784 120.49947 -3025.418 0 1516200 -3025.4183 -3025.4183 -43.081611 -62.926278 -21.526881 -44.791673 -3025.4183 0 1516300 -3025.4184 -3025.4184 -12.095652 -21.797179 -10.821778 -3.6679993 -3025.4184 0 1516400 -3025.4184 -3025.4184 -1.7900791 -2.5283535 0.54911696 -3.3910007 -3025.4184 0 1516500 -3025.4184 -3025.4184 0.22104911 -0.92827588 1.1656162 0.42580706 -3025.4184 0 1516567 -3025.4184 -3025.4184 -0.066144625 -0.085621251 -0.27143703 0.15862441 -3025.4184 0 Loop time of 2.16548 on 1 procs for 568 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.34809038 -3025.4183559 -3025.4183559 Force two-norm initial, final = 18.2272 0.000450426 Force max component initial, final = 17.2901 0.000257561 Final line search alpha, max atom move = 1 0.000257561 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4366 | 1.4366 | 1.4366 | 0.0 | 66.34 Neigh | 0.48352 | 0.48352 | 0.48352 | 0.0 | 22.33 Comm | 0.091557 | 0.091557 | 0.091557 | 0.0 | 4.23 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.03 Other | | 0.153 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1516567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516567 -3023.7246 -3023.7246 8809.9616 -1908.101 2113.8263 26224.159 -3023.7246 0 1516600 -3023.8503 -3023.8503 388.10609 106.0544 433.17243 625.09145 -3023.8503 0 1516700 -3023.8604 -3023.8604 114.60848 76.361328 157.37852 110.08559 -3023.8604 0 1516800 -3023.8606 -3023.8606 -4.098111 -9.9294475 -1.2665453 -1.0983403 -3023.8606 0 1516900 -3023.8606 -3023.8606 -11.546682 -14.012731 -3.373634 -17.253681 -3023.8606 0 1517000 -3023.8606 -3023.8606 -0.47315349 0.27638762 -0.99072337 -0.70512472 -3023.8606 0 1517100 -3023.8606 -3023.8606 -0.40616853 -1.622279 0.16983207 0.23394129 -3023.8606 0 1517152 -3023.8606 -3023.8606 0.23136134 0.050530906 0.20053996 0.44301315 -3023.8606 0 Loop time of 1.46321 on 1 procs for 585 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 = -3023.72457078 -3023.86056513 -3023.86056513 Force two-norm initial, final = 26.1878 0.000525119 Force max component initial, final = 24.8848 0.000420355 Final line search alpha, max atom move = 1 0.000420355 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 69.09 Neigh | 0.27707 | 0.27707 | 0.27707 | 0.0 | 18.94 Comm | 0.060676 | 0.060676 | 0.060676 | 0.0 | 4.15 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.04 Other | | 0.1138 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 200 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517152 -3021.971 -3021.971 10002.026 -2234.15 2520.7613 29719.466 -3021.971 0 1517200 -3022.1355 -3022.1355 166.5954 -761.09672 1102.9877 157.89523 -3022.1355 0 1517300 -3022.1409 -3022.1409 -305.72351 -47.002422 -549.17987 -320.98824 -3022.1409 0 1517400 -3022.1412 -3022.1412 -7.3859514 -19.400307 7.3233259 -10.080873 -3022.1412 0 1517500 -3022.1412 -3022.1412 -3.0835757 -24.442453 12.779363 2.4123629 -3022.1412 0 1517600 -3022.1412 -3022.1412 -1.2362174 -1.0019281 -1.0820753 -1.6246487 -3022.1412 0 1517700 -3022.1412 -3022.1412 0.30939425 0.69373828 -0.26620815 0.50065263 -3022.1412 0 1517800 -3022.1412 -3022.1412 -0.38010465 1.4377288 -2.7611072 0.18306443 -3022.1412 0 1517882 -3022.1412 -3022.1412 0.054326991 -0.040415108 -0.028351693 0.23174777 -3022.1412 0 Loop time of 1.58285 on 1 procs for 730 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 = -3021.9709946 -3022.14117125 -3022.14117125 Force two-norm initial, final = 29.6854 0.000348884 Force max component initial, final = 28.2121 0.000219979 Final line search alpha, max atom move = 1 0.000219979 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 71.44 Neigh | 0.25651 | 0.25651 | 0.25651 | 0.0 | 16.21 Comm | 0.055547 | 0.055547 | 0.055547 | 0.0 | 3.51 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.139 | | | 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: 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 = 237 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 : 1517882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517882 -3020.2777 -3020.2777 9869.5175 -2658.1954 2482.5718 29784.176 -3020.2777 0 1517900 -3020.4248 -3020.4248 570.83567 77.964451 1543.3468 91.195767 -3020.4248 0 1518000 -3020.4458 -3020.4458 103.35777 6.0898008 -239.2591 543.24261 -3020.4458 0 1518100 -3020.4463 -3020.4463 -18.664381 -53.504425 -6.9867971 4.4980793 -3020.4463 0 1518200 -3020.4464 -3020.4464 1.1429231 3.7662122 -0.83593256 0.49848958 -3020.4464 0 1518300 -3020.4464 -3020.4464 -6.9003265 -11.53751 -1.8624965 -7.3009725 -3020.4464 0 1518400 -3020.4464 -3020.4464 0.02513571 -1.2248069 -0.11820647 1.4184205 -3020.4464 0 1518500 -3020.4464 -3020.4464 -0.055391743 0.14176212 -0.2091133 -0.09882405 -3020.4464 0 1518600 -3020.4464 -3020.4464 -0.092630182 -0.14076693 -0.14013715 0.0030135396 -3020.4464 0 1518671 -3020.4464 -3020.4464 1.2663313e-05 0.0010730618 7.9013939e-05 -0.0011140858 -3020.4464 0 Loop time of 1.979 on 1 procs for 789 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 = -3020.27774389 -3020.4463825 -3020.4463825 Force two-norm initial, final = 29.7696 1.78861e-06 Force max component initial, final = 28.2856 1.05798e-06 Final line search alpha, max atom move = 1 1.05798e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 68.77 Neigh | 0.36021 | 0.36021 | 0.36021 | 0.0 | 18.20 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 5.51 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.05 Other | | 0.1477 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 257 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 : 1518671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518671 -3018.7488 -3018.7488 9230.7264 -2532.6997 2211.1785 28013.701 -3018.7488 0 1518700 -3018.8859 -3018.8859 -277.18706 1254.2841 -666.72929 -1419.116 -3018.8859 0 1518800 -3018.8945 -3018.8945 -55.011381 -154.31039 41.236591 -51.960341 -3018.8945 0 1518900 -3018.8947 -3018.8947 -2.4678866 5.6477053 -6.6280117 -6.4233535 -3018.8947 0 1519000 -3018.8947 -3018.8947 1.6445439 3.6955939 6.5238224 -5.2857846 -3018.8947 0 1519100 -3018.8947 -3018.8947 -9.617639 -20.127418 -4.7229436 -4.0025553 -3018.8947 0 1519200 -3018.8947 -3018.8947 0.12402638 0.19754524 -0.14915214 0.32368604 -3018.8947 0 1519300 -3018.8947 -3018.8947 -0.0075663485 -0.35334123 0.38485487 -0.054212686 -3018.8947 0 1519308 -3018.8947 -3018.8947 -0.016509319 -0.041979777 -0.031092243 0.023544064 -3018.8947 0 Loop time of 2.1684 on 1 procs for 637 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 = -3018.74883453 -3018.89474784 -3018.89474784 Force two-norm initial, final = 27.9567 8.79852e-05 Force max component initial, final = 26.6157 3.9905e-05 Final line search alpha, max atom move = 1 3.9905e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4336 | 1.4336 | 1.4336 | 0.0 | 66.11 Neigh | 0.48344 | 0.48344 | 0.48344 | 0.0 | 22.29 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 4.65 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.04 Other | | 0.1496 | | | 6.90 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: 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 = 277 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 : 1519308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519308 -3017.4331 -3017.4331 8005.9619 -2333.0177 1930.4444 24420.459 -3017.4331 0 1519400 -3017.5433 -3017.5433 170.07764 515.38225 -200.35256 195.20323 -3017.5433 0 1519500 -3017.5454 -3017.5454 6.0631405 1.6873432 10.880615 5.6214638 -3017.5454 0 1519600 -3017.5454 -3017.5454 -7.2949837 -51.509356 33.514638 -3.8902329 -3017.5454 0 1519700 -3017.5454 -3017.5454 2.038044 0.4846258 1.9215551 3.707951 -3017.5454 0 1519800 -3017.5454 -3017.5454 -0.57987928 -0.32468668 -0.030327224 -1.3846239 -3017.5454 0 1519900 -3017.5454 -3017.5454 -0.69206079 0.27076654 -2.4401566 0.09320769 -3017.5454 0 1520000 -3017.5454 -3017.5454 -0.046288832 0.34526012 0.14462053 -0.62874715 -3017.5454 0 1520100 -3017.5454 -3017.5454 0.0011594821 -5.7928364e-05 -0.0014337108 0.0049700854 -3017.5454 0 1520200 -3017.5454 -3017.5454 -0.00012915582 0.0013179116 -0.00099216859 -0.00071321047 -3017.5454 0 1520300 -3017.5454 -3017.5454 -4.8995985e-05 -0.00021605376 0.00021665565 -0.00014758984 -3017.5454 0 1520400 -3017.5454 -3017.5454 -1.3886932e-06 -1.7244988e-06 -5.693515e-07 -1.8722292e-06 -3017.5454 0 1520485 -3017.5454 -3017.5454 2.4794118e-07 -8.9089308e-08 1.8292951e-07 6.4998335e-07 -3017.5454 0 Loop time of 2.6969 on 1 procs for 1177 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 = -3017.43310602 -3017.54540015 -3017.54540015 Force two-norm initial, final = 24.3849 6.558e-10 Force max component initial, final = 23.2116 6.17795e-10 Final line search alpha, max atom move = 1 6.17795e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0099 | 2.0099 | 2.0099 | 0.0 | 74.53 Neigh | 0.39727 | 0.39727 | 0.39727 | 0.0 | 14.73 Comm | 0.078214 | 0.078214 | 0.078214 | 0.0 | 2.90 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.05 Other | | 0.21 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 224 Dangerous builds = 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 : 1520485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520485 -3016.346 -3016.346 6598.8002 -2141.8218 1568.714 20369.508 -3016.346 0 1520500 -3016.412 -3016.412 -5784.3892 -1841.403 -13203.05 -2308.7142 -3016.412 0 1520600 -3016.4245 -3016.4245 -39.365391 -68.688105 55.085986 -104.49405 -3016.4245 0 1520700 -3016.4248 -3016.4248 6.0396965 17.33249 14.136488 -13.349888 -3016.4248 0 1520800 -3016.4248 -3016.4248 -3.8458378 -2.6559018 -6.3752336 -2.506378 -3016.4248 0 1520900 -3016.4248 -3016.4248 -3.2407062 -10.642683 14.614384 -13.693819 -3016.4248 0 1521000 -3016.4248 -3016.4248 -4.1180611 -1.3558528 0.58775325 -11.586084 -3016.4248 0 1521100 -3016.4248 -3016.4248 1.4624325 2.0774616 0.068584695 2.2412512 -3016.4248 0 1521200 -3016.4248 -3016.4248 -0.07458113 0.089934121 0.40230871 -0.71598622 -3016.4248 0 1521300 -3016.4248 -3016.4248 -0.010128011 -0.0025652021 -0.0073192356 -0.020499595 -3016.4248 0 1521400 -3016.4248 -3016.4248 0.011351948 0.018799145 0.0204609 -0.0052042001 -3016.4248 0 1521463 -3016.4248 -3016.4248 0.0018452568 -0.0050113938 -0.0056819262 0.016229091 -3016.4248 0 Loop time of 2.51239 on 1 procs for 978 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 = -3016.34604415 -3016.424815 -3016.424815 Force two-norm initial, final = 20.3481 1.80403e-05 Force max component initial, final = 19.3684 1.54313e-05 Final line search alpha, max atom move = 1 1.54313e-05 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7444 | 1.7444 | 1.7444 | 0.0 | 69.43 Neigh | 0.47246 | 0.47246 | 0.47246 | 0.0 | 18.81 Comm | 0.085543 | 0.085543 | 0.085543 | 0.0 | 3.40 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.04 Other | | 0.2087 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 311 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 : 1521463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521463 -3015.4934 -3015.4934 5176.2605 -1733.2517 1196.7904 16065.243 -3015.4934 0 1521500 -3015.5401 -3015.5401 306.06639 411.22941 -378.84122 885.811 -3015.5401 0 1521600 -3015.5428 -3015.5428 -169.13154 39.903135 -307.55409 -239.74365 -3015.5428 0 1521700 -3015.5428 -3015.5428 -2.9215176 0.27056986 -2.8021092 -6.2330136 -3015.5428 0 1521800 -3015.5428 -3015.5428 -7.385697 -13.077906 -5.5721996 -3.5069858 -3015.5428 0 1521900 -3015.5428 -3015.5428 -0.51013778 0.90018383 -4.2158003 1.7852032 -3015.5428 0 1522000 -3015.5428 -3015.5428 -0.24125103 -0.11569292 -0.44766965 -0.16039052 -3015.5428 0 1522100 -3015.5428 -3015.5428 0.79268495 0.7664587 1.1632559 0.44834024 -3015.5428 0 1522200 -3015.5428 -3015.5428 0.00039714817 0.00040329531 0.00036547156 0.00042267766 -3015.5428 0 1522287 -3015.5428 -3015.5428 7.4487638e-08 -5.3104863e-08 3.3281236e-08 2.4328654e-07 -3015.5428 0 Loop time of 1.68278 on 1 procs for 824 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 = -3015.49336073 -3015.54281653 -3015.54281653 Force two-norm initial, final = 16.0448 5.39096e-10 Force max component initial, final = 15.2807 2.31404e-10 Final line search alpha, max atom move = 1 2.31404e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 68.95 Neigh | 0.28415 | 0.28415 | 0.28415 | 0.0 | 16.89 Comm | 0.095344 | 0.095344 | 0.095344 | 0.0 | 5.67 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.05 Other | | 0.1421 | | | 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: 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 = 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 : 1522287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522287 -3014.8719 -3014.8719 3705.8039 -1412.0557 858.36714 11671.1 -3014.8719 0 1522300 -3014.8932 -3014.8932 593.54818 930.797 414.79427 435.05329 -3014.8932 0 1522400 -3014.8983 -3014.8983 71.83345 -21.665581 145.09692 92.069016 -3014.8983 0 1522500 -3014.8984 -3014.8984 -4.7125665 3.2205324 2.9631294 -20.321361 -3014.8984 0 1522600 -3014.8984 -3014.8984 -10.208466 -43.850258 11.82657 1.3982901 -3014.8984 0 1522700 -3014.8984 -3014.8984 -1.6132887 -1.1790931 -1.9060068 -1.7547661 -3014.8984 0 1522800 -3014.8984 -3014.8984 -0.0062550026 -0.040657407 0.20936955 -0.18747715 -3014.8984 0 1522900 -3014.8984 -3014.8984 -0.015535856 0.046157887 -0.064348343 -0.028417112 -3014.8984 0 1523000 -3014.8984 -3014.8984 -0.15077138 -0.20389728 -0.17514874 -0.07326811 -3014.8984 0 1523100 -3014.8984 -3014.8984 7.5556685e-05 0.002065523 -0.00085276176 -0.00098609116 -3014.8984 0 1523181 -3014.8984 -3014.8984 2.1488167e-06 1.9441616e-06 2.4594507e-06 2.0428377e-06 -3014.8984 0 Loop time of 2.24539 on 1 procs for 894 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 = -3014.87190808 -3014.89841183 -3014.89841183 Force two-norm initial, final = 11.6704 5.07781e-09 Force max component initial, final = 11.104 2.34034e-09 Final line search alpha, max atom move = 1 2.34034e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.706 | 1.706 | 1.706 | 0.0 | 75.98 Neigh | 0.28168 | 0.28168 | 0.28168 | 0.0 | 12.54 Comm | 0.1065 | 0.1065 | 0.1065 | 0.0 | 4.74 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.04 Other | | 0.1501 | | | 6.68 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: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 215 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 : 1523181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523181 -3014.4796 -3014.4796 2414.4918 -847.49962 599.72655 7491.2484 -3014.4796 0 1523200 -3014.4891 -3014.4891 232.98103 306.56997 267.7865 124.58663 -3014.4891 0 1523300 -3014.4905 -3014.4905 -34.510158 -55.375162 -9.5583952 -38.596918 -3014.4905 0 1523400 -3014.4905 -3014.4905 -5.6808305 -19.260267 6.7547555 -4.5369799 -3014.4905 0 1523500 -3014.4905 -3014.4905 8.8071201 10.821138 4.6381629 10.96206 -3014.4905 0 1523600 -3014.4905 -3014.4905 -0.51726711 -0.7163098 -0.27658058 -0.55891094 -3014.4905 0 1523700 -3014.4905 -3014.4905 -0.021582385 -0.043042617 -0.050907157 0.02920262 -3014.4905 0 1523751 -3014.4905 -3014.4905 -0.019737612 -0.039229461 -0.017787809 -0.0021955652 -3014.4905 0 Loop time of 1.7607 on 1 procs for 570 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 = -3014.47964818 -3014.49049274 -3014.49049274 Force two-norm initial, final = 7.47814 6.23682e-05 Force max component initial, final = 7.12859 3.73355e-05 Final line search alpha, max atom move = 1 3.73355e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 70.25 Neigh | 0.2897 | 0.2897 | 0.2897 | 0.0 | 16.45 Comm | 0.055527 | 0.055527 | 0.055527 | 0.0 | 3.15 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.04 Other | | 0.1778 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523751 -3014.3135 -3014.3135 1057.2932 -248.74894 239.58551 3181.0429 -3014.3135 0 1523800 -3014.3154 -3014.3154 200.97461 98.48537 192.82989 311.60859 -3014.3154 0 1523900 -3014.3155 -3014.3155 -41.865323 9.6905125 -23.915724 -111.37076 -3014.3155 0 1524000 -3014.3155 -3014.3155 4.5790784 -2.37994 7.5234206 8.5937545 -3014.3155 0 1524100 -3014.3155 -3014.3155 -0.56548646 -0.6094469 -0.95111342 -0.13589906 -3014.3155 0 1524200 -3014.3155 -3014.3155 -0.19939366 0.15397517 -0.62573519 -0.12642095 -3014.3155 0 1524300 -3014.3155 -3014.3155 -0.051493665 -0.087864409 -0.011245727 -0.055370858 -3014.3155 0 1524400 -3014.3155 -3014.3155 -0.0070976961 0.0042363621 -0.039456147 0.013926696 -3014.3155 0 1524410 -3014.3155 -3014.3155 -0.014265207 -0.032986785 -0.0094752055 -0.00033363205 -3014.3155 0 Loop time of 1.87308 on 1 procs for 659 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 = -3014.31348199 -3014.31549019 -3014.31549019 Force two-norm initial, final = 3.16595 3.55596e-05 Force max component initial, final = 3.02743 3.13956e-05 Final line search alpha, max atom move = 1 3.13956e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4352 | 1.4352 | 1.4352 | 0.0 | 76.62 Neigh | 0.16677 | 0.16677 | 0.16677 | 0.0 | 8.90 Comm | 0.092921 | 0.092921 | 0.092921 | 0.0 | 4.96 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.1773 | | | 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: 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 = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524410 -3014.3724 -3014.3724 -341.29971 79.089701 -40.019428 -1062.9694 -3014.3724 0 1524500 -3014.3726 -3014.3726 5.8346585 -25.146341 37.44273 5.2075868 -3014.3726 0 1524600 -3014.3726 -3014.3726 -1.0333661 -3.6043023 2.6283172 -2.1241134 -3014.3726 0 1524700 -3014.3726 -3014.3726 -0.053140955 -0.13651379 -0.013273172 -0.0096358995 -3014.3726 0 1524800 -3014.3726 -3014.3726 -3.9197215e-05 -0.00018596022 0.00046437361 -0.00039600504 -3014.3726 0 1524818 -3014.3726 -3014.3726 -0.00025468028 -0.0021024871 0.0018216065 -0.00048316016 -3014.3726 0 Loop time of 0.898798 on 1 procs for 408 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 = -3014.37241995 -3014.37262487 -3014.37262487 Force two-norm initial, final = 1.05013 3.1248e-06 Force max component initial, final = 1.01169 2.00103e-06 Final line search alpha, max atom move = 1 2.00103e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64078 | 0.64078 | 0.64078 | 0.0 | 71.29 Neigh | 0.10034 | 0.10034 | 0.10034 | 0.0 | 11.16 Comm | 0.040443 | 0.040443 | 0.040443 | 0.0 | 4.50 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.05 Other | | 0.1167 | | | 12.98 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: 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 = 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 : 1524818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524818 -3014.6569 -3014.6569 -1551.3522 680.32752 -365.00985 -4969.3741 -3014.6569 0 1524900 -3014.662 -3014.662 -192.99052 -144.56082 -152.90359 -281.50714 -3014.662 0 1525000 -3014.6621 -3014.6621 -1.0476833 9.3678891 -8.964659 -3.5462798 -3014.6621 0 1525100 -3014.6621 -3014.6621 0.30759646 1.8464038 -3.4738786 2.5502641 -3014.6621 0 1525200 -3014.6621 -3014.6621 -0.017851568 -0.52906627 0.51741452 -0.04190295 -3014.6621 0 1525300 -3014.6621 -3014.6621 0.10229716 0.10026045 0.022054796 0.18457624 -3014.6621 0 1525400 -3014.6621 -3014.6621 0.059767286 0.34858278 -0.23769972 0.068418797 -3014.6621 0 1525500 -3014.6621 -3014.6621 -0.010871572 0.010672893 -0.036623578 -0.0066640306 -3014.6621 0 1525546 -3014.6621 -3014.6621 0.10886312 0.12869021 0.11224945 0.085649693 -3014.6621 0 Loop time of 1.60497 on 1 procs for 728 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 = -3014.65691562 -3014.66205846 -3014.66205846 Force two-norm initial, final = 4.9771 0.000189267 Force max component initial, final = 4.72958 0.000122468 Final line search alpha, max atom move = 1 0.000122468 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2554 | 1.2554 | 1.2554 | 0.0 | 78.22 Neigh | 0.15786 | 0.15786 | 0.15786 | 0.0 | 9.84 Comm | 0.049453 | 0.049453 | 0.049453 | 0.0 | 3.08 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.05 Other | | 0.1412 | | | 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: 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 = 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 : 1525546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525546 -3015.168 -3015.168 -2830.4949 1058.2504 -652.43777 -8897.2973 -3015.168 0 1525600 -3015.184 -3015.184 459.53303 649.93415 -227.07941 955.74435 -3015.184 0 1525700 -3015.1847 -3015.1847 52.498953 -51.26011 154.239 54.517968 -3015.1847 0 1525800 -3015.1847 -3015.1847 14.579646 28.774289 16.676016 -1.7113672 -3015.1847 0 1525900 -3015.1847 -3015.1847 14.523943 21.203597 5.9613678 16.406863 -3015.1847 0 1526000 -3015.1847 -3015.1847 0.84731352 1.9499749 0.040061729 0.55190392 -3015.1847 0 1526100 -3015.1847 -3015.1847 0.0059419525 -0.0065597489 0.045862762 -0.021477155 -3015.1847 0 1526200 -3015.1847 -3015.1847 0.0011856529 0.0020644397 -0.00026677824 0.0017592971 -3015.1847 0 1526300 -3015.1847 -3015.1847 -2.1604757e-07 1.9186933e-07 -2.1292006e-07 -6.2709197e-07 -3015.1847 0 1526400 -3015.1847 -3015.1847 4.1832313e-07 7.5025583e-10 9.2075451e-07 3.3346462e-07 -3015.1847 0 1526432 -3015.1847 -3015.1847 1.5676413e-07 5.7953185e-08 7.2789822e-08 3.3954938e-07 -3015.1847 0 Loop time of 2.22278 on 1 procs for 886 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 = -3015.16799422 -3015.18471724 -3015.18471724 Force two-norm initial, final = 8.89046 3.91528e-10 Force max component initial, final = 8.46723 3.23138e-10 Final line search alpha, max atom move = 1 3.23138e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7241 | 1.7241 | 1.7241 | 0.0 | 77.57 Neigh | 0.2319 | 0.2319 | 0.2319 | 0.0 | 10.43 Comm | 0.081721 | 0.081721 | 0.081721 | 0.0 | 3.68 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.05 Other | | 0.1837 | | | 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: 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 = 220 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 : 1526432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526432 -3015.9092 -3015.9092 -4154.8404 1339.8849 -1025.4784 -12778.928 -3015.9092 0 1526500 -3015.9428 -3015.9428 255.26027 -1965.7792 -252.37851 2983.9385 -3015.9428 0 1526600 -3015.944 -3015.944 4.0578011 -39.600503 53.643538 -1.8696315 -3015.944 0 1526700 -3015.944 -3015.944 4.1512647 9.3088009 1.1673887 1.9776045 -3015.944 0 1526800 -3015.944 -3015.944 11.89786 -9.8678406 30.891208 14.670212 -3015.944 0 1526900 -3015.944 -3015.944 -2.8126705 -1.6338568 -0.33383607 -6.4703185 -3015.944 0 1527000 -3015.944 -3015.944 -0.22871819 -0.24662829 -0.44288213 0.0033558493 -3015.944 0 1527020 -3015.944 -3015.944 0.11735441 0.025596592 -0.19405832 0.52052494 -3015.944 0 Loop time of 1.57937 on 1 procs for 588 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 = -3015.90917252 -3015.94399547 -3015.94399547 Force two-norm initial, final = 12.7515 0.000534709 Force max component initial, final = 12.1593 0.000495289 Final line search alpha, max atom move = 1 0.000495289 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 67.88 Neigh | 0.25258 | 0.25258 | 0.25258 | 0.0 | 15.99 Comm | 0.071959 | 0.071959 | 0.071959 | 0.0 | 4.56 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.04 Other | | 0.182 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1527020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527020 -3016.8836 -3016.8836 -5308.3894 1670.5291 -1216.1564 -16379.541 -3016.8836 0 1527100 -3016.9415 -3016.9415 54.570784 472.37112 -345.15389 36.495124 -3016.9415 0 1527200 -3016.9422 -3016.9422 71.021846 65.535378 22.353188 125.17697 -3016.9422 0 1527300 -3016.9422 -3016.9422 -12.333994 39.151451 -63.575208 -12.578227 -3016.9422 0 1527400 -3016.9423 -3016.9423 -2.1706463 -1.485089 -2.1062948 -2.9205551 -3016.9423 0 1527500 -3016.9423 -3016.9423 -7.5699323 -8.9923869 -10.998672 -2.7187375 -3016.9423 0 1527567 -3016.9423 -3016.9423 0.52334973 0.45776795 1.0299276 0.082353615 -3016.9423 0 Loop time of 2.04036 on 1 procs for 547 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 = -3016.88364627 -3016.94225398 -3016.94225398 Force two-norm initial, final = 16.3379 0.0013515 Force max component initial, final = 15.5818 0.00097951 Final line search alpha, max atom move = 1 0.00097951 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 60.26 Neigh | 0.60352 | 0.60352 | 0.60352 | 0.0 | 29.58 Comm | 0.058351 | 0.058351 | 0.058351 | 0.0 | 2.86 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.03 Other | | 0.1481 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1527567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527567 -3018.0901 -3018.0901 -6418.3528 1865.1096 -1523.4279 -19596.74 -3018.0901 0 1527600 -3018.1708 -3018.1708 -1145.6624 -3248.2682 -1399.9994 1211.2804 -3018.1708 0 1527700 -3018.1763 -3018.1763 3.8028138 32.800365 -25.718155 4.3262316 -3018.1763 0 1527800 -3018.1764 -3018.1764 -3.2545085 -14.127623 -4.7724243 9.1365221 -3018.1764 0 1527900 -3018.1764 -3018.1764 0.32804597 1.4592252 -9.7433778 9.2682905 -3018.1764 0 1528000 -3018.1764 -3018.1764 -1.2276913 -0.68112035 -1.0079165 -1.9940369 -3018.1764 0 1528100 -3018.1764 -3018.1764 -1.1603658 -1.7331249 0.85912493 -2.6070973 -3018.1764 0 1528200 -3018.1764 -3018.1764 -0.42455067 -0.45477946 0.40120137 -1.2200739 -3018.1764 0 1528300 -3018.1764 -3018.1764 0.00078138194 0.00073937258 0.0007881426 0.00081663065 -3018.1764 0 1528400 -3018.1764 -3018.1764 -2.1145084e-06 -3.1769431e-06 -4.7060407e-06 1.5394587e-06 -3018.1764 0 1528500 -3018.1764 -3018.1764 1.0682576e-08 2.2416893e-07 -5.6560295e-07 3.7348175e-07 -3018.1764 0 1528600 -3018.1764 -3018.1764 9.5343177e-08 7.5367017e-08 1.31444e-07 7.9218515e-08 -3018.1764 0 1528609 -3018.1764 -3018.1764 6.8583209e-08 1.4409954e-07 2.7621822e-10 6.1373864e-08 -3018.1764 0 Loop time of 1.90002 on 1 procs for 1042 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 = -3018.09010258 -3018.17637938 -3018.17637938 Force two-norm initial, final = 19.5535 1.61974e-10 Force max component initial, final = 18.6369 1.36987e-10 Final line search alpha, max atom move = 1 1.36987e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 74.18 Neigh | 0.23801 | 0.23801 | 0.23801 | 0.0 | 12.53 Comm | 0.070656 | 0.070656 | 0.070656 | 0.0 | 3.72 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.06 Other | | 0.1806 | | | 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: 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 = 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 : 1528609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528609 -3019.5127 -3019.5127 -7317.641 2118.7926 -1703.9516 -22367.764 -3019.5127 0 1528700 -3019.6268 -3019.6268 12.111322 -882.05013 -1006.9325 1925.3166 -3019.6268 0 1528800 -3019.6282 -3019.6282 -21.654377 -12.724761 -47.183917 -5.0544526 -3019.6282 0 1528900 -3019.6282 -3019.6282 34.176767 -17.226154 -32.296242 152.0527 -3019.6282 0 1529000 -3019.6283 -3019.6283 -2.0219724 -2.2237477 0.37273969 -4.2149091 -3019.6283 0 1529100 -3019.6283 -3019.6283 -0.026913089 0.15272192 -0.2623063 0.028845108 -3019.6283 0 1529200 -3019.6283 -3019.6283 0.0024226801 0.0025051025 0.0040779151 0.00068502278 -3019.6283 0 1529300 -3019.6283 -3019.6283 -0.00039121146 -0.00070312893 -0.00024535949 -0.00022514597 -3019.6283 0 1529400 -3019.6283 -3019.6283 -4.5592283e-07 -4.5680521e-07 -1.8451093e-07 -7.2645234e-07 -3019.6283 0 1529443 -3019.6283 -3019.6283 -2.47032e-08 -1.2928053e-07 2.3834588e-08 3.1336348e-08 -3019.6283 0 Loop time of 1.61346 on 1 procs for 834 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 = -3019.51273659 -3019.62825248 -3019.62825248 Force two-norm initial, final = 22.3288 2.26914e-10 Force max component initial, final = 21.2648 1.22848e-10 Final line search alpha, max atom move = 1 1.22848e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 69.85 Neigh | 0.26347 | 0.26347 | 0.26347 | 0.0 | 16.33 Comm | 0.060905 | 0.060905 | 0.060905 | 0.0 | 3.77 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.014029 | 0.014029 | 0.014029 | 0.0 | 0.87 Other | | 0.1478 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 226 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529443 -3021.1163 -3021.1163 -8112.6727 2129.6047 -1841.2424 -24626.38 -3021.1163 0 1529500 -3021.252 -3021.252 461.72162 838.3841 850.96357 -304.18282 -3021.252 0 1529600 -3021.2574 -3021.2574 -7.3834011 20.745031 -31.965507 -10.929727 -3021.2574 0 1529700 -3021.2576 -3021.2576 -30.243673 -75.246358 42.716161 -58.200824 -3021.2576 0 1529800 -3021.2576 -3021.2576 1.0774608 4.6881739 -0.95591287 -0.49987862 -3021.2576 0 1529900 -3021.2576 -3021.2576 0.88739764 1.8500704 0.81272657 -0.00060409856 -3021.2576 0 1530000 -3021.2576 -3021.2576 0.091861471 -0.06563141 0.091745822 0.24947 -3021.2576 0 1530100 -3021.2576 -3021.2576 -0.00041210582 -0.010864018 0.0058089595 0.0038187413 -3021.2576 0 1530191 -3021.2576 -3021.2576 -6.1721283e-07 8.8989018e-08 8.0003501e-07 -2.7406625e-06 -3021.2576 0 Loop time of 1.94954 on 1 procs for 748 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 = -3021.11626009 -3021.25757043 -3021.25757043 Force two-norm initial, final = 24.5608 2.73758e-09 Force max component initial, final = 23.4027 2.60459e-09 Final line search alpha, max atom move = 1 2.60459e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 61.07 Neigh | 0.48629 | 0.48629 | 0.48629 | 0.0 | 24.94 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 5.24 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.04 Other | | 0.1695 | | | 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: 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 = 280 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 : 1530191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530191 -3022.8281 -3022.8281 -8404.9802 2022.8534 -1978.355 -25259.439 -3022.8281 0 1530200 -3022.9351 -3022.9351 -1279.8871 -11322.19 8113.1792 -630.65072 -3022.9351 0 1530300 -3022.9812 -3022.9812 -64.271107 -143.82617 -79.700364 30.713214 -3022.9812 0 1530400 -3022.9813 -3022.9813 11.064625 16.550544 22.243346 -5.6000151 -3022.9813 0 1530500 -3022.9813 -3022.9813 -19.796756 60.526783 -14.260778 -105.65627 -3022.9813 0 1530600 -3022.9813 -3022.9813 -1.7246301 -3.4351255 -1.4860576 -0.25270724 -3022.9813 0 1530700 -3022.9813 -3022.9813 0.52546174 0.67016756 1.1404731 -0.23425544 -3022.9813 0 1530800 -3022.9813 -3022.9813 -0.017922587 0.26712011 -0.33315874 0.012270868 -3022.9813 0 1530900 -3022.9813 -3022.9813 2.7408334e-06 0.00042256616 -0.00011401202 -0.00030033163 -3022.9813 0 1530901 -3022.9813 -3022.9813 -2.4515796e-06 -0.00037635571 0.000172631 0.00019636997 -3022.9813 0 Loop time of 1.93809 on 1 procs for 710 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 = -3022.82807619 -3022.98132527 -3022.98132527 Force two-norm initial, final = 25.2146 6.34803e-07 Force max component initial, final = 23.9939 3.57301e-07 Final line search alpha, max atom move = 1 3.57301e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3298 | 1.3298 | 1.3298 | 0.0 | 68.61 Neigh | 0.36412 | 0.36412 | 0.36412 | 0.0 | 18.79 Comm | 0.077649 | 0.077649 | 0.077649 | 0.0 | 4.01 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.020823 | 0.020823 | 0.020823 | 0.0 | 1.07 Other | | 0.1455 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 262 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530901 -3024.5093 -3024.5093 -8051.7414 1808.7119 -1975.7604 -23988.176 -3024.5093 0 1531000 -3024.649 -3024.649 183.66629 -195.75147 668.42981 78.320537 -3024.649 0 1531100 -3024.65 -3024.65 96.432866 132.66208 -133.18626 289.82278 -3024.65 0 1531200 -3024.65 -3024.65 -4.681752 2.3518707 -11.158022 -5.2391051 -3024.65 0 1531300 -3024.65 -3024.65 -1.8541557 -3.7903565 0.69232127 -2.4644318 -3024.65 0 1531400 -3024.65 -3024.65 -1.5636661 3.460242 -3.0694823 -5.0817579 -3024.65 0 1531430 -3024.65 -3024.65 -0.27791593 0.65566281 -0.32625213 -1.1631585 -3024.65 0 Loop time of 1.12148 on 1 procs for 529 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 = -3024.5093005 -3024.65001321 -3024.65001321 Force two-norm initial, final = 23.9646 0.0015486 Force max component initial, final = 22.7765 0.00110448 Final line search alpha, max atom move = 1 0.00110448 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71188 | 0.71188 | 0.71188 | 0.0 | 63.48 Neigh | 0.27003 | 0.27003 | 0.27003 | 0.0 | 24.08 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 3.98 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.05 Other | | 0.0942 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 210 Dangerous builds = 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 : 1531430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531430 -3025.9429 -3025.9429 -6834.4936 1259.9954 -1621.7138 -20141.762 -3025.9429 0 1531500 -3026.0378 -3026.0378 -78.4708 375.96611 -502.56378 -108.81472 -3026.0378 0 1531600 -3026.0403 -3026.0403 48.849695 87.044482 -2.6611234 62.165726 -3026.0403 0 1531700 -3026.0403 -3026.0403 -10.923876 -9.1427863 -22.662197 -0.9666454 -3026.0403 0 1531800 -3026.0403 -3026.0403 1.2042257 0.612823 2.4260038 0.57385019 -3026.0403 0 1531900 -3026.0403 -3026.0403 2.4023425 -0.15320319 5.4678516 1.8923791 -3026.0403 0 1532000 -3026.0403 -3026.0403 1.4784898 1.8152318 3.0662894 -0.44605178 -3026.0403 0 1532055 -3026.0403 -3026.0403 -0.19491457 -0.4423054 -0.079246041 -0.063192254 -3026.0403 0 Loop time of 1.09829 on 1 procs for 625 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 = -3025.94293878 -3026.04029239 -3026.04029239 Force two-norm initial, final = 20.0966 0.000544367 Force max component initial, final = 19.1166 0.0004196 Final line search alpha, max atom move = 1 0.0004196 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77206 | 0.77206 | 0.77206 | 0.0 | 70.30 Neigh | 0.18392 | 0.18392 | 0.18392 | 0.0 | 16.75 Comm | 0.045046 | 0.045046 | 0.045046 | 0.0 | 4.10 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.06 Other | | 0.09644 | | | 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: 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 = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532055 -3026.8494 -3026.8494 -4213.2217 609.37818 -926.63176 -12322.411 -3026.8494 0 1532100 -3026.8833 -3026.8833 199.26156 349.12568 168.16645 80.49254 -3026.8833 0 1532200 -3026.8856 -3026.8856 261.81466 91.031971 694.08198 0.33003078 -3026.8856 0 1532300 -3026.8857 -3026.8857 4.8103282 5.8510562 3.9447699 4.6351586 -3026.8857 0 1532400 -3026.8857 -3026.8857 1.3864576 0.10534463 11.770837 -7.7168085 -3026.8857 0 1532500 -3026.8857 -3026.8857 -0.15139733 0.16471417 -1.2085213 0.58961515 -3026.8857 0 1532600 -3026.8857 -3026.8857 0.2075201 -0.018061167 0.30422762 0.33639385 -3026.8857 0 1532700 -3026.8857 -3026.8857 -0.34213756 -0.35794662 -0.40421294 -0.26425312 -3026.8857 0 1532800 -3026.8857 -3026.8857 0.10995019 1.1529983 -0.22684403 -0.59630367 -3026.8857 0 1532900 -3026.8857 -3026.8857 0.013609078 -8.1833423e-05 0.0036995403 0.037209528 -3026.8857 0 1533000 -3026.8857 -3026.8857 0.00059984732 0.00074485743 0.00096855064 8.6133894e-05 -3026.8857 0 1533100 -3026.8857 -3026.8857 -2.7093206e-05 -3.8095328e-05 -3.4405563e-05 -8.778727e-06 -3026.8857 0 1533200 -3026.8857 -3026.8857 -1.1042271e-08 1.6295749e-07 6.0391021e-08 -2.5647532e-07 -3026.8857 0 1533216 -3026.8857 -3026.8857 2.9385657e-07 2.3865168e-07 4.4800148e-07 1.9491655e-07 -3026.8857 0 Loop time of 1.91891 on 1 procs for 1161 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 = -3026.84943392 -3026.88567813 -3026.88567813 Force two-norm initial, final = 12.2968 5.34969e-10 Force max component initial, final = 11.6914 4.24995e-10 Final line search alpha, max atom move = 1 4.24995e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4321 | 1.4321 | 1.4321 | 0.0 | 74.63 Neigh | 0.22963 | 0.22963 | 0.22963 | 0.0 | 11.97 Comm | 0.077654 | 0.077654 | 0.077654 | 0.0 | 4.05 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.02 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.07 Other | | 0.1779 | | | 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: 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 = 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 : 1533216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533216 -3026.9824 -3026.9824 -464.32895 -70.507018 118.99543 -1441.4753 -3026.9824 0 1533300 -3026.9829 -3026.9829 -78.754533 -95.634947 -3.6725489 -136.9561 -3026.9829 0 1533400 -3026.9829 -3026.9829 1.2686326 0.87470951 1.9023292 1.028859 -3026.9829 0 1533500 -3026.9829 -3026.9829 -3.6844112 -1.9276853 -2.9471682 -6.17838 -3026.9829 0 1533529 -3026.9829 -3026.9829 0.021144415 0.034235023 -0.0018136508 0.031011875 -3026.9829 0 Loop time of 0.592221 on 1 procs for 313 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 = -3026.98242144 -3026.98291352 -3026.98291352 Force two-norm initial, final = 1.44298 8.70696e-05 Force max component initial, final = 1.3674 3.24749e-05 Final line search alpha, max atom move = 1 3.24749e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41003 | 0.41003 | 0.41003 | 0.0 | 69.24 Neigh | 0.10473 | 0.10473 | 0.10473 | 0.0 | 17.68 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 4.13 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.06 Other | | 0.05254 | | | 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: 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 = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533529 -3026.2879 -3026.2879 3566.8587 -963.57565 1196.0863 10468.066 -3026.2879 0 1533600 -3026.3115 -3026.3115 149.53152 193.73317 -25.835578 280.69697 -3026.3115 0 1533700 -3026.3118 -3026.3118 37.66662 -28.814524 99.261245 42.553138 -3026.3118 0 1533800 -3026.3118 -3026.3118 1.199747 1.0751839 1.9547034 0.56935368 -3026.3118 0 1533900 -3026.3118 -3026.3118 0.13989795 -9.9580508 4.9590563 5.4186883 -3026.3118 0 1534000 -3026.3118 -3026.3118 -0.09747364 -0.28845957 -0.0027058638 -0.0012554912 -3026.3118 0 1534096 -3026.3118 -3026.3118 0.0033687266 0.0042969174 0.0039706119 0.0018386504 -3026.3118 0 Loop time of 1.26094 on 1 procs for 567 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 = -3026.28793687 -3026.31182822 -3026.31182822 Force two-norm initial, final = 10.5115 8.33846e-06 Force max component initial, final = 9.92992 4.07696e-06 Final line search alpha, max atom move = 1 4.07696e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82095 | 0.82095 | 0.82095 | 0.0 | 65.11 Neigh | 0.29058 | 0.29058 | 0.29058 | 0.0 | 23.04 Comm | 0.044862 | 0.044862 | 0.044862 | 0.0 | 3.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.05 Other | | 0.1038 | | | 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: 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 = 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 : 1534096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534096 -3024.9608 -3024.9608 6823.6368 -1967.0687 2062.0194 20375.96 -3024.9608 0 1534100 -3024.9912 -3024.9912 -19949.176 -28721.459 -31391.874 265.80473 -3024.9912 0 1534200 -3025.0477 -3025.0477 -694.00581 -935.46683 -389.77373 -756.77686 -3025.0477 0 1534300 -3025.048 -3025.048 17.480205 15.292921 18.769412 18.378283 -3025.048 0 1534400 -3025.048 -3025.048 -2.1640237 -2.9865819 0.63507029 -4.1405594 -3025.048 0 1534500 -3025.048 -3025.048 -1.7015084 -1.4117978 -1.6334542 -2.0592732 -3025.048 0 1534600 -3025.048 -3025.048 0.010638131 -2.2762104 1.7233937 0.5847311 -3025.048 0 1534700 -3025.048 -3025.048 0.057041995 0.010182942 0.072468986 0.088474057 -3025.048 0 1534800 -3025.048 -3025.048 0.10395725 -0.25030851 0.5574716 0.0047086457 -3025.048 0 1534900 -3025.048 -3025.048 0.0019350146 0.00070994623 0.0026958474 0.0023992503 -3025.048 0 1535000 -3025.048 -3025.048 2.9191301e-05 4.0626764e-05 1.251539e-05 3.443175e-05 -3025.048 0 1535099 -3025.048 -3025.048 -6.826957e-07 -5.9944033e-07 -4.4960194e-07 -9.9904483e-07 -3025.048 0 Loop time of 2.32695 on 1 procs for 1003 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 = -3024.96081427 -3025.0480048 -3025.0480048 Force two-norm initial, final = 20.4509 1.38955e-09 Force max component initial, final = 19.3314 9.47762e-10 Final line search alpha, max atom move = 1 9.47762e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6724 | 1.6724 | 1.6724 | 0.0 | 71.87 Neigh | 0.28214 | 0.28214 | 0.28214 | 0.0 | 12.12 Comm | 0.087015 | 0.087015 | 0.087015 | 0.0 | 3.74 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.05 Other | | 0.284 | | | 12.21 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: 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 = 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 : 1535099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535099 -3023.3133 -3023.3133 9014.2444 -2329.3784 2596.9795 26775.132 -3023.3133 0 1535100 -3023.321 -3023.321 -6045.5227 -7615.0083 -6096.3449 -4425.2149 -3023.321 0 1535200 -3023.4552 -3023.4552 354.05679 168.35107 506.16425 387.65505 -3023.4552 0 1535300 -3023.4561 -3023.4561 -11.378425 3.2653987 -28.899441 -8.5012343 -3023.4561 0 1535400 -3023.4561 -3023.4561 -15.258113 -1.6235088 -14.615995 -29.534836 -3023.4561 0 1535500 -3023.4561 -3023.4561 -2.2485661 -3.2032729 -2.0752871 -1.4671384 -3023.4561 0 1535600 -3023.4561 -3023.4561 -0.15093901 0.5088528 -1.5387823 0.57711241 -3023.4561 0 1535700 -3023.4561 -3023.4561 -0.006179869 0.00066814778 0.013145511 -0.032353266 -3023.4561 0 1535800 -3023.4561 -3023.4561 -0.00073033662 -0.0018601216 -0.0016226746 0.0012917863 -3023.4561 0 1535855 -3023.4561 -3023.4561 0.00018960206 -0.0002377769 0.00071420971 9.2373373e-05 -3023.4561 0 Loop time of 1.74997 on 1 procs for 756 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 = -3023.31334299 -3023.45613847 -3023.45613847 Force two-norm initial, final = 26.8157 9.50751e-07 Force max component initial, final = 25.4099 6.78003e-07 Final line search alpha, max atom move = 1 6.78003e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2188 | 1.2188 | 1.2188 | 0.0 | 69.64 Neigh | 0.3085 | 0.3085 | 0.3085 | 0.0 | 17.63 Comm | 0.056239 | 0.056239 | 0.056239 | 0.0 | 3.21 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.1655 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1535855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535855 -3021.6059 -3021.6059 9717.1042 -2747.599 2790.5265 29108.385 -3021.6059 0 1535900 -3021.7619 -3021.7619 304.099 703.94689 -349.15173 557.50185 -3021.7619 0 1536000 -3021.7688 -3021.7688 185.14644 87.090344 -93.539667 561.88864 -3021.7688 0 1536100 -3021.7696 -3021.7696 -102.45977 -195.94617 -58.259316 -53.173825 -3021.7696 0 1536200 -3021.7696 -3021.7696 -1.4790435 -1.3868479 -3.1068711 0.05658847 -3021.7696 0 1536300 -3021.7696 -3021.7696 -1.5296005 -1.2063839 -0.39432272 -2.9880949 -3021.7696 0 1536400 -3021.7696 -3021.7696 -0.53020778 -1.3354602 -0.18592483 -0.069238258 -3021.7696 0 1536500 -3021.7696 -3021.7696 -0.19208871 -0.33796779 -0.17732847 -0.060969877 -3021.7696 0 1536600 -3021.7696 -3021.7696 0.15378637 0.64030915 -0.20951916 0.03056913 -3021.7696 0 1536700 -3021.7696 -3021.7696 0.17532129 0.31884294 -0.039507707 0.24662864 -3021.7696 0 1536800 -3021.7696 -3021.7696 0.16958792 0.14851009 0.077185186 0.28306847 -3021.7696 0 1536900 -3021.7696 -3021.7696 0.034800261 0.073495454 0.018147262 0.012758066 -3021.7696 0 1537000 -3021.7696 -3021.7696 -0.0051131142 -0.0058543888 -0.0061893897 -0.0032955639 -3021.7696 0 1537100 -3021.7696 -3021.7696 -0.00014163671 -0.00018768085 -0.00094243793 0.00070520864 -3021.7696 0 1537200 -3021.7696 -3021.7696 8.8117316e-05 -7.6665706e-05 -0.00019170451 0.00053272216 -3021.7696 0 1537300 -3021.7696 -3021.7696 -1.9628855e-06 -2.3681912e-06 -2.1660008e-06 -1.3544647e-06 -3021.7696 0 1537400 -3021.7696 -3021.7696 -1.4712155e-07 -9.7494337e-08 -3.6051357e-07 1.6643244e-08 -3021.7696 0 1537405 -3021.7696 -3021.7696 -1.0183059e-08 -6.2098583e-08 1.0743422e-08 2.0805984e-08 -3021.7696 0 Loop time of 3.49345 on 1 procs for 1550 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 = -3021.60585465 -3021.7695864 -3021.7695864 Force two-norm initial, final = 29.1498 7.81017e-11 Force max component initial, final = 27.6347 5.89873e-11 Final line search alpha, max atom move = 1 5.89873e-11 Iterations, force evaluations = 1550 3100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5736 | 2.5736 | 2.5736 | 0.0 | 73.67 Neigh | 0.38232 | 0.38232 | 0.38232 | 0.0 | 10.94 Comm | 0.18684 | 0.18684 | 0.18684 | 0.0 | 5.35 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.01 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.05 Other | | 0.3485 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1537405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537405 -3022.7121 -3022.7121 -5095.5281 -1058.7795 789.49013 -15017.295 -3022.7121 0 1537500 -3022.7631 -3022.7631 645.56567 1090.593 -239.99077 1086.0948 -3022.7631 0 1537600 -3022.7636 -3022.7636 -136.02172 -77.856907 -91.118839 -239.08942 -3022.7636 0 1537700 -3022.7636 -3022.7636 -32.185609 -26.182776 -28.743326 -41.630726 -3022.7636 0 1537800 -3022.7636 -3022.7636 1.3236095 2.1655361 -1.7556162 3.5609086 -3022.7636 0 1537900 -3022.7636 -3022.7636 0.08755063 0.073949724 0.48052815 -0.29182599 -3022.7636 0 1538000 -3022.7636 -3022.7636 -0.11569259 0.01565894 -0.23042908 -0.13230764 -3022.7636 0 1538100 -3022.7636 -3022.7636 0.041048674 0.033582397 0.041522036 0.048041589 -3022.7636 0 1538200 -3022.7636 -3022.7636 -0.00018117845 -0.000437176 -0.0021480544 0.002041695 -3022.7636 0 1538300 -3022.7636 -3022.7636 2.9151482e-06 -4.5928544e-05 4.2048306e-05 1.2625683e-05 -3022.7636 0 1538351 -3022.7636 -3022.7636 -5.5222608e-07 -5.6155897e-07 -6.1778463e-07 -4.7733463e-07 -3022.7636 0 Loop time of 2.26664 on 1 procs for 946 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 = -3022.712059 -3022.7635844 -3022.7635844 Force two-norm initial, final = 14.9595 1.12091e-09 Force max component initial, final = 14.263 5.86586e-10 Final line search alpha, max atom move = 1 5.86586e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5842 | 1.5842 | 1.5842 | 0.0 | 69.89 Neigh | 0.36676 | 0.36676 | 0.36676 | 0.0 | 16.18 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 4.54 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.05 Other | | 0.2114 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 226 Dangerous builds = 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 : 1538351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538351 -3021.0399 -3021.0399 9052.788 -3196.4194 3102.8745 27251.909 -3021.0399 0 1538400 -3021.1766 -3021.1766 144.05001 685.02805 1052.3454 -1305.2235 -3021.1766 0 1538500 -3021.1834 -3021.1834 210.36654 282.51262 164.13028 184.45671 -3021.1834 0 1538600 -3021.1839 -3021.1839 8.5037765 49.818647 2.9375643 -27.244882 -3021.1839 0 1538700 -3021.1839 -3021.1839 -2.3656938 -8.4970588 -7.7672101 9.1671875 -3021.1839 0 1538800 -3021.1839 -3021.1839 1.3022616 5.5547235 4.2734074 -5.9213462 -3021.1839 0 1538900 -3021.1839 -3021.1839 -0.31477684 0.8694999 -1.5097972 -0.30403325 -3021.1839 0 1538958 -3021.1839 -3021.1839 0.046345751 0.51428177 0.32328433 -0.69852885 -3021.1839 0 Loop time of 1.38101 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.03987186 -3021.18387761 -3021.18387761 Force two-norm initial, final = 27.3956 0.00110796 Force max component initial, final = 25.8766 0.000663243 Final line search alpha, max atom move = 1 0.000663243 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83825 | 0.83825 | 0.83825 | 0.0 | 60.70 Neigh | 0.36738 | 0.36738 | 0.36738 | 0.0 | 26.60 Comm | 0.060077 | 0.060077 | 0.060077 | 0.0 | 4.35 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.1144 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 297 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 : 1538958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538958 -3019.619 -3019.619 8392.8385 -2909.0392 2755.8986 25331.656 -3019.619 0 1539000 -3019.7355 -3019.7355 -762.90202 -1060.3064 -208.35599 -1020.0437 -3019.7355 0 1539100 -3019.7417 -3019.7417 -170.44993 -76.71953 -171.93032 -262.69995 -3019.7417 0 1539200 -3019.7419 -3019.7419 0.022911591 -17.807259 46.359386 -28.483392 -3019.7419 0 1539300 -3019.7419 -3019.7419 19.72517 68.425718 1.1808151 -10.431022 -3019.7419 0 1539400 -3019.7419 -3019.7419 1.183361 -3.9374332 4.3694933 3.1180228 -3019.7419 0 1539500 -3019.7419 -3019.7419 0.12483353 -0.063548866 0.051839393 0.38621008 -3019.7419 0 1539600 -3019.7419 -3019.7419 -0.0086114772 -0.039158996 0.0087677453 0.0045568192 -3019.7419 0 1539700 -3019.7419 -3019.7419 -0.0066657908 0.029276605 -0.03650272 -0.012771258 -3019.7419 0 1539800 -3019.7419 -3019.7419 -3.2429349e-05 -6.8234261e-05 -5.8051959e-08 -2.8995734e-05 -3019.7419 0 1539900 -3019.7419 -3019.7419 3.736807e-06 5.116233e-06 2.3070947e-06 3.7870932e-06 -3019.7419 0 1539945 -3019.7419 -3019.7419 -7.9801054e-08 -7.438998e-08 -4.9793517e-08 -1.1521967e-07 -3019.7419 0 Loop time of 1.99994 on 1 procs for 987 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 = -3019.61900768 -3019.74188332 -3019.74188332 Force two-norm initial, final = 25.4259 1.93272e-10 Force max component initial, final = 24.063 1.09445e-10 Final line search alpha, max atom move = 1 1.09445e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4486 | 1.4486 | 1.4486 | 0.0 | 72.43 Neigh | 0.28836 | 0.28836 | 0.28836 | 0.0 | 14.42 Comm | 0.084715 | 0.084715 | 0.084715 | 0.0 | 4.24 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.06 Other | | 0.1769 | | | 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: 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 : 1539945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539945 -3018.4035 -3018.4035 7283.154 -2529.6391 2304.2915 22074.81 -3018.4035 0 1540000 -3018.4929 -3018.4929 456.9381 580.04126 134.85234 655.9207 -3018.4929 0 1540100 -3018.4966 -3018.4966 -71.622693 -39.241257 -13.813059 -161.81376 -3018.4966 0 1540200 -3018.4967 -3018.4967 6.5185621 25.90873 -27.931455 21.578411 -3018.4967 0 1540300 -3018.4967 -3018.4967 -2.5200717 -1.7843162 -3.6362896 -2.1396092 -3018.4967 0 1540400 -3018.4967 -3018.4967 3.2229719 3.176162 2.4606796 4.0320742 -3018.4967 0 1540500 -3018.4967 -3018.4967 0.64938323 1.5410747 -0.139181 0.54625595 -3018.4967 0 1540600 -3018.4967 -3018.4967 0.71692732 0.147802 3.2362728 -1.2332929 -3018.4967 0 1540700 -3018.4967 -3018.4967 -0.25152533 -0.27688814 0.10646551 -0.58415337 -3018.4967 0 1540800 -3018.4967 -3018.4967 0.014631187 0.024747385 0.037136358 -0.017990182 -3018.4967 0 1540900 -3018.4967 -3018.4967 0.00084963013 0.0043111544 -0.012887718 0.011125454 -3018.4967 0 1541000 -3018.4967 -3018.4967 0.00031336534 -0.0011201258 -0.010655946 0.012716168 -3018.4967 0 1541100 -3018.4967 -3018.4967 -5.6639991e-07 -1.1472971e-06 -1.3099819e-06 7.5807933e-07 -3018.4967 0 1541200 -3018.4967 -3018.4967 -6.5442914e-07 -2.2208738e-07 -1.3479339e-06 -3.9326608e-07 -3018.4967 0 1541276 -3018.4967 -3018.4967 -3.4233091e-08 -7.0752616e-08 -4.0715297e-08 8.7686402e-09 -3018.4967 0 Loop time of 2.6592 on 1 procs for 1331 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 = -3018.40351654 -3018.49671064 -3018.49671064 Force two-norm initial, final = 22.1345 9.95206e-11 Force max component initial, final = 20.9772 6.72615e-11 Final line search alpha, max atom move = 1 6.72615e-11 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9166 | 1.9166 | 1.9166 | 0.0 | 72.07 Neigh | 0.37406 | 0.37406 | 0.37406 | 0.0 | 14.07 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 3.76 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.06 Other | | 0.2665 | | | 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: 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 = 261 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 : 1541276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541276 -3017.416 -3017.416 5948.6864 -2109.8865 1856.9794 18098.967 -3017.416 0 1541300 -3017.4725 -3017.4725 -1064.4518 -78.518081 -2863.2632 -251.57411 -3017.4725 0 1541400 -3017.4786 -3017.4786 314.94722 74.993518 198.87084 670.9773 -3017.4786 0 1541500 -3017.4791 -3017.4791 -13.802639 -70.81061 -69.350827 98.753519 -3017.4791 0 1541600 -3017.4792 -3017.4792 -1.8698478 -13.111538 17.171656 -9.6696612 -3017.4792 0 1541700 -3017.4792 -3017.4792 3.0980404 4.0712558 3.4298375 1.7930279 -3017.4792 0 1541800 -3017.4792 -3017.4792 0.46085428 0.66489868 0.43098507 0.28667909 -3017.4792 0 1541900 -3017.4792 -3017.4792 0.54618491 0.38554542 0.41169434 0.84131497 -3017.4792 0 1542000 -3017.4792 -3017.4792 0.059524592 0.16610445 0.048420686 -0.035951357 -3017.4792 0 1542100 -3017.4792 -3017.4792 -0.00025120828 -0.0042699914 0.0073070806 -0.0037907141 -3017.4792 0 1542193 -3017.4792 -3017.4792 -1.0528639e-06 -3.6706941e-06 -6.0511155e-07 1.1172139e-06 -3017.4792 0 Loop time of 2.00553 on 1 procs for 917 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 = -3017.41604905 -3017.47916817 -3017.47916817 Force two-norm initial, final = 18.1434 1.14285e-08 Force max component initial, final = 17.2049 3.4905e-09 Final line search alpha, max atom move = 1 3.4905e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.448 | 1.448 | 1.448 | 0.0 | 72.20 Neigh | 0.30354 | 0.30354 | 0.30354 | 0.0 | 15.14 Comm | 0.070974 | 0.070974 | 0.070974 | 0.0 | 3.54 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.05 Other | | 0.1817 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 257 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542193 -3016.6617 -3016.6617 4518.4766 -1691.2398 1386.3327 13860.337 -3016.6617 0 1542200 -3016.6864 -3016.6864 945.0707 782.04198 183.44996 1869.7202 -3016.6864 0 1542300 -3016.6988 -3016.6988 47.637534 -164.09574 94.845545 212.16279 -3016.6988 0 1542400 -3016.6991 -3016.6991 72.612552 121.46281 -8.716191 105.09104 -3016.6991 0 1542500 -3016.6991 -3016.6991 -6.1499146 -2.4731065 -8.0249425 -7.9516948 -3016.6991 0 1542600 -3016.6991 -3016.6991 0.076321532 -0.13299869 0.05453967 0.30742361 -3016.6991 0 1542700 -3016.6991 -3016.6991 6.5176298 -2.7589142 12.513425 9.7983787 -3016.6991 0 1542800 -3016.6991 -3016.6991 0.71291988 0.9684117 1.0323803 0.13796759 -3016.6991 0 1542900 -3016.6991 -3016.6991 -0.55038708 -3.1837949 0.055888434 1.4767452 -3016.6991 0 1542932 -3016.6991 -3016.6991 0.14686956 0.32348293 0.017160366 0.099965401 -3016.6991 0 Loop time of 1.49222 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.66170154 -3016.69910377 -3016.69910377 Force two-norm initial, final = 13.8949 0.000336669 Force max component initial, final = 13.1794 0.000307669 Final line search alpha, max atom move = 1 0.000307669 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 68.09 Neigh | 0.27767 | 0.27767 | 0.27767 | 0.0 | 18.61 Comm | 0.061616 | 0.061616 | 0.061616 | 0.0 | 4.13 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.06 Other | | 0.1357 | | | 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: 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 = 233 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542932 -3016.1425 -3016.1425 3152.6763 -1277.5469 992.34265 9743.2332 -3016.1425 0 1543000 -3016.1603 -3016.1603 -101.53731 -89.729433 -78.325231 -136.55727 -3016.1603 0 1543100 -3016.1607 -3016.1607 -1.3601322 23.412974 -27.322729 -0.17064174 -3016.1607 0 1543200 -3016.1607 -3016.1607 -50.726615 -101.8936 -30.247709 -20.038536 -3016.1607 0 1543300 -3016.1607 -3016.1607 -0.4890574 -0.9145779 -0.0010578638 -0.55153643 -3016.1607 0 1543400 -3016.1607 -3016.1607 1.7462749 0.71605812 3.0391442 1.4836224 -3016.1607 0 1543500 -3016.1607 -3016.1607 0.1182772 0.20611773 0.0034504811 0.14526337 -3016.1607 0 1543600 -3016.1607 -3016.1607 0.18041352 0.22788369 0.072885657 0.24047122 -3016.1607 0 1543700 -3016.1607 -3016.1607 0.043954711 0.031391148 0.080370007 0.020102979 -3016.1607 0 1543800 -3016.1607 -3016.1607 -0.0034153731 -0.0045028562 0.00058195475 -0.0063252177 -3016.1607 0 1543826 -3016.1607 -3016.1607 -0.0010501736 -0.0010254126 -0.0020810935 -4.4014688e-05 -3016.1607 0 Loop time of 1.72839 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.14252259 -3016.16068641 -3016.16068641 Force two-norm initial, final = 9.76325 2.21492e-06 Force max component initial, final = 9.26665 1.97958e-06 Final line search alpha, max atom move = 1 1.97958e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 72.04 Neigh | 0.24591 | 0.24591 | 0.24591 | 0.0 | 14.23 Comm | 0.06941 | 0.06941 | 0.06941 | 0.0 | 4.02 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.06 Other | | 0.1667 | | | 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: 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 = 201 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543826 -3015.8572 -3015.8572 1755.3973 -540.03115 519.72895 5286.494 -3015.8572 0 1543900 -3015.8626 -3015.8626 -122.95502 -259.40302 -274.08557 164.62354 -3015.8626 0 1544000 -3015.8627 -3015.8627 5.5581823 18.197017 -2.7534028 1.2309323 -3015.8627 0 1544100 -3015.8627 -3015.8627 -2.2268983 2.4416266 -1.6480483 -7.474273 -3015.8627 0 1544200 -3015.8627 -3015.8627 1.2354528 1.4377154 1.9777343 0.29090858 -3015.8627 0 1544300 -3015.8627 -3015.8627 0.3858752 -0.3004385 0.7342097 0.72385439 -3015.8627 0 1544400 -3015.8627 -3015.8627 0.22328947 0.32509426 0.0087269092 0.33604723 -3015.8627 0 1544500 -3015.8627 -3015.8627 0.13473743 0.09986994 -0.0017531061 0.30609545 -3015.8627 0 1544600 -3015.8627 -3015.8627 0.10898602 0.1977477 0.035638574 0.093571795 -3015.8627 0 1544700 -3015.8627 -3015.8627 0.0032373753 0.0032279257 0.0044236958 0.0020605044 -3015.8627 0 1544712 -3015.8627 -3015.8627 0.0051925906 0.02076538 -0.0076010349 0.0024134264 -3015.8627 0 Loop time of 1.61837 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.8571612 -3015.86273085 -3015.86273085 Force two-norm initial, final = 5.28487 2.1716e-05 Force max component initial, final = 5.0287 1.97547e-05 Final line search alpha, max atom move = 1 1.97547e-05 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 73.02 Neigh | 0.21666 | 0.21666 | 0.21666 | 0.0 | 13.39 Comm | 0.0644 | 0.0644 | 0.0644 | 0.0 | 3.98 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.06 Other | | 0.1544 | | | 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: 59736 ave 59736 max 59736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59736 Ave neighs/atom = 514.966 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544712 -3015.8032 -3015.8032 366.17774 -141.26557 159.47477 1080.324 -3015.8032 0 1544800 -3015.8034 -3015.8034 4.8397097 -3.3291049 21.611707 -3.7634729 -3015.8034 0 1544900 -3015.8034 -3015.8034 0.70540949 0.52415518 0.51534749 1.0767258 -3015.8034 0 1545000 -3015.8034 -3015.8034 0.043116594 -0.35112805 0.38198441 0.098493419 -3015.8034 0 1545100 -3015.8034 -3015.8034 0.159821 0.15748629 -0.49179203 0.81376875 -3015.8034 0 1545200 -3015.8034 -3015.8034 0.0015369319 0.0019312146 0.0013166176 0.0013629636 -3015.8034 0 1545300 -3015.8034 -3015.8034 0.00020264187 -2.8987231e-05 0.00072817084 -9.125799e-05 -3015.8034 0 1545400 -3015.8034 -3015.8034 -4.9526311e-09 -1.5173735e-07 5.2333831e-08 8.4545622e-08 -3015.8034 0 1545500 -3015.8034 -3015.8034 8.9383418e-09 3.7912481e-08 -3.7490046e-08 2.639259e-08 -3015.8034 0 1545596 -3015.8034 -3015.8034 5.0452621e-08 5.9800282e-08 3.8314206e-08 5.3243374e-08 -3015.8034 0 Loop time of 1.96267 on 1 procs for 884 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 = -3015.80320287 -3015.8034355 -3015.8034355 Force two-norm initial, final = 1.08796 1.49581e-10 Force max component initial, final = 1.02774 5.68905e-11 Final line search alpha, max atom move = 1 5.68905e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5787 | 1.5787 | 1.5787 | 0.0 | 80.44 Neigh | 0.10905 | 0.10905 | 0.10905 | 0.0 | 5.56 Comm | 0.085393 | 0.085393 | 0.085393 | 0.0 | 4.35 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.05 Other | | 0.1883 | | | 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: 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 = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545596 -3015.9809 -3015.9809 -1040.5316 351.66158 -317.75382 -3155.5025 -3015.9809 0 1545600 -3015.982 -3015.982 540.21438 1136.9653 2236.2292 -1752.5514 -3015.982 0 1545700 -3015.9829 -3015.9829 -5.7403424 53.75673 6.8008305 -77.778587 -3015.9829 0 1545800 -3015.9829 -3015.9829 -1.5617608 -16.874686 8.8609047 3.3284989 -3015.9829 0 1545900 -3015.9829 -3015.9829 1.3938939 3.0181609 -2.4842259 3.6477467 -3015.9829 0 1546000 -3015.9829 -3015.9829 3.6634315 5.7068789 3.0820571 2.2013586 -3015.9829 0 1546100 -3015.9829 -3015.9829 0.034714093 0.22680032 -0.10095945 -0.021698594 -3015.9829 0 1546111 -3015.9829 -3015.9829 0.078825343 -0.018264221 0.19209979 0.062640456 -3015.9829 0 Loop time of 0.937728 on 1 procs for 515 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 = -3015.98092491 -3015.98289677 -3015.98289677 Force two-norm initial, final = 3.15041 0.000215664 Force max component initial, final = 3.00195 0.000182743 Final line search alpha, max atom move = 1 0.000182743 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62629 | 0.62629 | 0.62629 | 0.0 | 66.79 Neigh | 0.17024 | 0.17024 | 0.17024 | 0.0 | 18.15 Comm | 0.036366 | 0.036366 | 0.036366 | 0.0 | 3.88 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.06 Other | | 0.1042 | | | 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: 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 = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546111 -3016.3918 -3016.3918 -2232.3459 1035.8717 -707.63472 -7025.2748 -3016.3918 0 1546200 -3016.4021 -3016.4021 -85.048532 -19.736232 92.125241 -327.53461 -3016.4021 0 1546300 -3016.4022 -3016.4022 -56.918857 -44.192678 -73.28464 -53.279252 -3016.4022 0 1546400 -3016.4022 -3016.4022 -3.5335571 -4.812746 1.413946 -7.2018712 -3016.4022 0 1546500 -3016.4022 -3016.4022 0.41125177 0.49346844 -1.4548238 2.1951106 -3016.4022 0 1546600 -3016.4022 -3016.4022 0.1612952 -0.027357845 1.4430559 -0.93181242 -3016.4022 0 1546700 -3016.4022 -3016.4022 -0.019858576 -0.3284505 0.48938887 -0.22051409 -3016.4022 0 1546800 -3016.4022 -3016.4022 0.20211893 -0.21382189 0.94817642 -0.12799774 -3016.4022 0 1546900 -3016.4022 -3016.4022 0.075840241 -0.12245904 0.23564812 0.11433165 -3016.4022 0 1547000 -3016.4022 -3016.4022 0.11233054 0.051147051 0.13123423 0.15461033 -3016.4022 0 1547100 -3016.4022 -3016.4022 0.018533468 -0.025284269 0.044527864 0.036356809 -3016.4022 0 1547200 -3016.4022 -3016.4022 -0.0090100198 -0.016265767 0.03783355 -0.048597842 -3016.4022 0 1547300 -3016.4022 -3016.4022 -0.0011985571 -0.00014951097 -0.00081416898 -0.0026319914 -3016.4022 0 1547400 -3016.4022 -3016.4022 -2.5022186e-05 -3.3349715e-05 -2.1320465e-06 -3.9584798e-05 -3016.4022 0 1547409 -3016.4022 -3016.4022 5.4000603e-06 7.671291e-06 2.6243931e-06 5.9044967e-06 -3016.4022 0 Loop time of 2.0799 on 1 procs for 1298 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 = -3016.39178254 -3016.4021574 -3016.4021574 Force two-norm initial, final = 7.06017 1.3371e-08 Force max component initial, final = 6.68304 7.29659e-09 Final line search alpha, max atom move = 1 7.29659e-09 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6283 | 1.6283 | 1.6283 | 0.0 | 78.29 Neigh | 0.17514 | 0.17514 | 0.17514 | 0.0 | 8.42 Comm | 0.079058 | 0.079058 | 0.079058 | 0.0 | 3.80 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.07 Other | | 0.1957 | | | 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: 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 = 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 : 1547409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547409 -3017.0358 -3017.0358 -3638.9425 1292.9404 -1094.5142 -11115.254 -3017.0358 0 1547500 -3017.0611 -3017.0611 -317.73808 -879.22357 62.06664 -136.0573 -3017.0611 0 1547600 -3017.0615 -3017.0615 -18.794088 1.4203772 -25.999472 -31.803169 -3017.0615 0 1547700 -3017.0615 -3017.0615 -16.413233 -30.562295 -21.319245 2.6418415 -3017.0615 0 1547800 -3017.0615 -3017.0615 5.0443366 -0.29646554 6.5463005 8.8831749 -3017.0615 0 1547900 -3017.0615 -3017.0615 0.42321944 0.22803033 0.48605363 0.55557437 -3017.0615 0 1548000 -3017.0615 -3017.0615 0.10793245 -0.1324684 -0.16088708 0.61715282 -3017.0615 0 1548100 -3017.0615 -3017.0615 0.12330956 0.098746081 0.43213521 -0.16095261 -3017.0615 0 1548200 -3017.0615 -3017.0615 -1.2347127e-05 0.0039071033 0.001671044 -0.0056151887 -3017.0615 0 1548300 -3017.0615 -3017.0615 -6.0656556e-07 -1.8900429e-05 -8.6215398e-06 2.5702272e-05 -3017.0615 0 1548400 -3017.0615 -3017.0615 -1.6216078e-07 -3.4486e-07 -1.586627e-07 1.7040366e-08 -3017.0615 0 1548440 -3017.0615 -3017.0615 -7.4454054e-07 -6.2586656e-07 -6.8084857e-07 -9.2690648e-07 -3017.0615 0 Loop time of 1.76551 on 1 procs for 1031 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 = -3017.03579994 -3017.06154499 -3017.06154499 Force two-norm initial, final = 11.1119 1.25653e-09 Force max component initial, final = 10.5725 8.81651e-10 Final line search alpha, max atom move = 1 8.81651e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3279 | 1.3279 | 1.3279 | 0.0 | 75.21 Neigh | 0.20435 | 0.20435 | 0.20435 | 0.0 | 11.57 Comm | 0.068654 | 0.068654 | 0.068654 | 0.0 | 3.89 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.06 Other | | 0.1633 | | | 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 182 Dangerous builds = 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 : 1548440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548440 -3017.9142 -3017.9142 -4737.5419 1717.4876 -1436.9359 -14493.177 -3017.9142 0 1548500 -3017.9586 -3017.9586 -395.05122 124.77898 -238.89263 -1071.04 -3017.9586 0 1548600 -3017.9604 -3017.9604 9.2770021 3.5599662 -1.0264041 25.297444 -3017.9604 0 1548700 -3017.9604 -3017.9604 -67.864237 -9.6711431 -77.243351 -116.67822 -3017.9604 0 1548800 -3017.9604 -3017.9604 -1.1224424 -2.3451666 3.9511487 -4.9733093 -3017.9604 0 1548895 -3017.9604 -3017.9604 -0.085504841 -0.091519327 -0.21065884 0.045663646 -3017.9604 0 Loop time of 0.871344 on 1 procs for 455 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 = -3017.91424128 -3017.9603983 -3017.9603983 Force two-norm initial, final = 14.5201 0.000243927 Force max component initial, final = 13.7828 0.000200287 Final line search alpha, max atom move = 1 0.000200287 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56549 | 0.56549 | 0.56549 | 0.0 | 64.90 Neigh | 0.2007 | 0.2007 | 0.2007 | 0.0 | 23.03 Comm | 0.03608 | 0.03608 | 0.03608 | 0.0 | 4.14 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.05 Other | | 0.06852 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 194 Dangerous builds = 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 : 1548895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548895 -3019.0232 -3019.0232 -5807.4367 2117.7237 -1750.4698 -17789.564 -3019.0232 0 1548900 -3019.0699 -3019.0699 -6981.2995 -3177.1854 -6605.6648 -11161.048 -3019.0699 0 1549000 -3019.0941 -3019.0941 -277.93938 -376.63289 -166.60778 -290.57746 -3019.0941 0 1549100 -3019.0944 -3019.0944 -12.403414 54.642513 -73.407329 -18.445425 -3019.0944 0 1549200 -3019.0945 -3019.0945 -0.80578672 -5.0529995 0.58670852 2.0489308 -3019.0945 0 1549300 -3019.0945 -3019.0945 -0.73921186 -0.89115698 -4.0060398 2.6795612 -3019.0945 0 1549400 -3019.0945 -3019.0945 -1.0587898 -1.7402453 -2.6602063 1.2240821 -3019.0945 0 1549498 -3019.0945 -3019.0945 0.087411603 0.54701834 -0.48112636 0.19634283 -3019.0945 0 Loop time of 1.17565 on 1 procs for 603 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 = -3019.02317443 -3019.09446921 -3019.09446921 Force two-norm initial, final = 17.8304 0.000832242 Force max component initial, final = 16.9133 0.000519884 Final line search alpha, max atom move = 1 0.000519884 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77498 | 0.77498 | 0.77498 | 0.0 | 65.92 Neigh | 0.2559 | 0.2559 | 0.2559 | 0.0 | 21.77 Comm | 0.048103 | 0.048103 | 0.048103 | 0.0 | 4.09 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.09587 | | | 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: 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 = 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 : 1549498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549498 -3020.3457 -3020.3457 -6758.6068 2373.6279 -2071.6639 -20577.784 -3020.3457 0 1549500 -3020.3515 -3020.3515 -3435.9274 -5563.0374 -4773.2233 28.478572 -3020.3515 0 1549600 -3020.4426 -3020.4426 88.976935 171.01993 248.32609 -152.41522 -3020.4426 0 1549700 -3020.4434 -3020.4434 -100.09688 -238.41469 -37.84773 -24.02822 -3020.4434 0 1549800 -3020.4435 -3020.4435 -2.2507865 -2.2496428 -3.4917761 -1.0109404 -3020.4435 0 1549900 -3020.4435 -3020.4435 -1.3959447 1.6505801 0.36890537 -6.2073196 -3020.4435 0 1550000 -3020.4435 -3020.4435 -0.23232259 -0.22159758 -0.12160159 -0.35376861 -3020.4435 0 1550021 -3020.4435 -3020.4435 0.0090783041 -0.025069992 -0.07681733 0.12912224 -3020.4435 0 Loop time of 0.980417 on 1 procs for 523 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 = -3020.34570978 -3020.44354092 -3020.44354092 Force two-norm initial, final = 20.633 0.000290094 Force max component initial, final = 19.5581 0.000122727 Final line search alpha, max atom move = 1 0.000122727 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66914 | 0.66914 | 0.66914 | 0.0 | 68.25 Neigh | 0.18877 | 0.18877 | 0.18877 | 0.0 | 19.25 Comm | 0.040105 | 0.040105 | 0.040105 | 0.0 | 4.09 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.05 Other | | 0.08172 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 172 Dangerous builds = 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 : 1550021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550021 -3021.8429 -3021.8429 -7616.6424 2508.6242 -2382.878 -22975.673 -3021.8429 0 1550100 -3021.9616 -3021.9616 -2361.782 -526.68968 -3114.448 -3444.2085 -3021.9616 0 1550200 -3021.9648 -3021.9648 -77.297774 -44.150331 -100.94196 -86.801031 -3021.9648 0 1550300 -3021.9648 -3021.9648 3.4401876 6.4654573 -5.7679903 9.6230959 -3021.9648 0 1550400 -3021.9648 -3021.9648 -8.5035616 -14.934668 -6.382877 -4.1931402 -3021.9648 0 1550500 -3021.9648 -3021.9648 -2.9129256 -4.2479643 -3.4451771 -1.0456355 -3021.9648 0 1550586 -3021.9648 -3021.9648 0.24010074 0.6621971 -0.20192628 0.2600314 -3021.9648 0 Loop time of 1.14025 on 1 procs for 565 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.8428974 -3021.96482253 -3021.96482253 Force two-norm initial, final = 23.0133 0.000730084 Force max component initial, final = 21.8293 0.000628846 Final line search alpha, max atom move = 1 0.000628846 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.722 | 0.722 | 0.722 | 0.0 | 63.32 Neigh | 0.28137 | 0.28137 | 0.28137 | 0.0 | 24.68 Comm | 0.047827 | 0.047827 | 0.047827 | 0.0 | 4.19 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.05 Other | | 0.08835 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 254 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 : 1550586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550586 -3023.4398 -3023.4398 -7956.0432 2525.7404 -2742.85 -23651.02 -3023.4398 0 1550600 -3023.5525 -3023.5525 -1667.8554 3327.004 -10801.238 2470.6673 -3023.5525 0 1550700 -3023.5721 -3023.5721 -107.37711 -108.83759 -31.453031 -181.84069 -3023.5721 0 1550800 -3023.5726 -3023.5726 69.519607 100.35607 96.775164 11.427591 -3023.5726 0 1550900 -3023.5726 -3023.5726 -1.7929047 12.35545 -10.672843 -7.0613208 -3023.5726 0 1551000 -3023.5726 -3023.5726 -0.11650183 0.33546538 -0.4573208 -0.22765008 -3023.5726 0 1551100 -3023.5726 -3023.5726 -0.040458494 0.3668443 -0.60452226 0.11630247 -3023.5726 0 1551200 -3023.5726 -3023.5726 0.12681089 0.22302251 0.031676882 0.12573327 -3023.5726 0 1551300 -3023.5726 -3023.5726 -0.0035762723 0.01472467 0.02067936 -0.046132847 -3023.5726 0 1551400 -3023.5726 -3023.5726 -7.906326e-06 0.00044366813 -0.00030650201 -0.0001608851 -3023.5726 0 1551439 -3023.5726 -3023.5726 2.2048796e-05 1.9929235e-05 2.597883e-05 2.0238324e-05 -3023.5726 0 Loop time of 1.45736 on 1 procs for 853 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.43983713 -3023.57260996 -3023.57260996 Force two-norm initial, final = 23.7345 4.48787e-08 Force max component initial, final = 22.4621 2.46647e-08 Final line search alpha, max atom move = 1 2.46647e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 71.31 Neigh | 0.23491 | 0.23491 | 0.23491 | 0.0 | 16.12 Comm | 0.057908 | 0.057908 | 0.057908 | 0.0 | 3.97 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.06 Other | | 0.1242 | | | 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: 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 = 215 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551439 -3024.9945 -3024.9945 -7557.047 2488.5508 -2836.302 -22323.39 -3024.9945 0 1551500 -3025.1109 -3025.1109 350.49154 603.10612 594.07057 -145.70207 -3025.1109 0 1551600 -3025.1147 -3025.1147 -124.27168 -69.281611 -192.57599 -110.95743 -3025.1147 0 1551700 -3025.1148 -3025.1148 18.936867 107.70214 -44.273796 -6.6177443 -3025.1148 0 1551800 -3025.1148 -3025.1148 3.0488302 11.844456 2.326513 -5.0244782 -3025.1148 0 1551900 -3025.1148 -3025.1148 -0.28683699 -1.1699277 2.7874874 -2.4780706 -3025.1148 0 1552000 -3025.1148 -3025.1148 -0.010397784 -0.033718076 -0.016806882 0.019331606 -3025.1148 0 1552100 -3025.1148 -3025.1148 7.4091914e-06 0.0036597104 -0.00071656254 -0.0029209203 -3025.1148 0 1552200 -3025.1148 -3025.1148 6.1311237e-07 8.3150521e-06 4.6791131e-06 -1.1154828e-05 -3025.1148 0 1552300 -3025.1148 -3025.1148 -2.3806084e-07 -2.5698935e-07 -1.7898353e-07 -2.7820965e-07 -3025.1148 0 1552345 -3025.1148 -3025.1148 1.5445202e-07 -7.4309508e-09 -5.5823313e-08 5.2661033e-07 -3025.1148 0 Loop time of 1.5395 on 1 procs for 906 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 = -3024.99448132 -3025.11484375 -3025.11484375 Force two-norm initial, final = 22.4579 5.92614e-10 Force max component initial, final = 21.1927 4.9997e-10 Final line search alpha, max atom move = 1 4.9997e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 70.95 Neigh | 0.25472 | 0.25472 | 0.25472 | 0.0 | 16.55 Comm | 0.062531 | 0.062531 | 0.062531 | 0.0 | 4.06 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.1289 | | | 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: 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 = 246 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 : 1552345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552345 -3026.2886 -3026.2886 -6277.3703 2165.4251 -2629.3993 -18368.137 -3026.2886 0 1552400 -3026.3657 -3026.3657 -341.66361 -560.39562 -447.70327 -16.89193 -3026.3657 0 1552500 -3026.3686 -3026.3686 -6.7306694 80.079795 -45.308709 -54.963095 -3026.3686 0 1552600 -3026.3687 -3026.3687 -25.457019 29.510185 -87.436048 -18.445195 -3026.3687 0 1552700 -3026.3687 -3026.3687 10.536019 34.955924 4.9196963 -8.2675647 -3026.3687 0 1552800 -3026.3687 -3026.3687 -2.4573965 0.44370814 -3.9354119 -3.8804858 -3026.3687 0 1552900 -3026.3687 -3026.3687 1.0528939 0.54789005 1.140515 1.4702766 -3026.3687 0 1552974 -3026.3687 -3026.3687 0.14510669 -0.23259383 -0.074239207 0.74215311 -3026.3687 0 Loop time of 1.08391 on 1 procs for 629 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 = -3026.28863623 -3026.36871775 -3026.36871775 Force two-norm initial, final = 18.5187 0.000829029 Force max component initial, final = 17.4313 0.000704347 Final line search alpha, max atom move = 1 0.000704347 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75409 | 0.75409 | 0.75409 | 0.0 | 69.57 Neigh | 0.19685 | 0.19685 | 0.19685 | 0.0 | 18.16 Comm | 0.044654 | 0.044654 | 0.044654 | 0.0 | 4.12 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.05 Other | | 0.08757 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 208 Dangerous builds = 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 : 1552974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552974 -3027.0448 -3027.0448 -3405.1273 1941.6544 -1937.5917 -10219.445 -3027.0448 0 1553000 -3027.0682 -3027.0682 479.11712 -523.28836 568.80184 1391.8379 -3027.0682 0 1553100 -3027.0701 -3027.0701 25.822838 65.846867 -54.046481 65.668129 -3027.0701 0 1553200 -3027.0701 -3027.0701 -5.5395082 -5.2747824 -8.3942789 -2.9494634 -3027.0701 0 1553300 -3027.0701 -3027.0701 -3.5084978 -1.4341012 -3.1557929 -5.9355994 -3027.0701 0 1553400 -3027.0701 -3027.0701 -0.27962065 -0.96505712 0.3171914 -0.19099624 -3027.0701 0 1553500 -3027.0701 -3027.0701 -0.010378757 0.016573205 -0.065060494 0.017351018 -3027.0701 0 1553600 -3027.0701 -3027.0701 0.0010055702 0.0028210273 0.0073685075 -0.0071728243 -3027.0701 0 1553611 -3027.0701 -3027.0701 0.009032579 0.0018918208 0.019186849 0.0060190676 -3027.0701 0 Loop time of 1.21315 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.04480945 -3027.07010427 -3027.07010427 Force two-norm initial, final = 10.4983 2.15596e-05 Force max component initial, final = 9.69536 1.82013e-05 Final line search alpha, max atom move = 1 1.82013e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83468 | 0.83468 | 0.83468 | 0.0 | 68.80 Neigh | 0.22604 | 0.22604 | 0.22604 | 0.0 | 18.63 Comm | 0.048725 | 0.048725 | 0.048725 | 0.0 | 4.02 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.06 Other | | 0.1029 | | | 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 206 Dangerous builds = 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 : 1553611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553611 -3027.0193 -3027.0193 285.95613 1208.4419 -1021.348 670.77449 -3027.0193 0 1553700 -3027.0194 -3027.0194 -3.1024878 -4.5682714 12.230872 -16.970064 -3027.0194 0 1553800 -3027.0194 -3027.0194 2.6928288 3.4149953 0.90905621 3.7544348 -3027.0194 0 1553839 -3027.0194 -3027.0194 1.4309581 2.5052286 0.29008715 1.4975584 -3027.0194 0 Loop time of 0.452899 on 1 procs for 228 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.01926475 -3027.01939591 -3027.01939591 Force two-norm initial, final = 1.64206 0.00294846 Force max component initial, final = 1.14629 0.00237634 Final line search alpha, max atom move = 1 0.00237634 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31359 | 0.31359 | 0.31359 | 0.0 | 69.24 Neigh | 0.080985 | 0.080985 | 0.080985 | 0.0 | 17.88 Comm | 0.018102 | 0.018102 | 0.018102 | 0.0 | 4.00 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.01 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.06 Other | | 0.03991 | | | 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: 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 = 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 : 1553839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553839 -3026.1656 -3026.1656 4475.4013 490.73087 127.72252 12807.751 -3026.1656 0 1553900 -3026.2 -3026.2 103.09972 55.224873 233.4895 20.584784 -3026.2 0 1554000 -3026.2008 -3026.2008 2.3290713 -5.7433344 -5.3038555 18.034404 -3026.2008 0 1554100 -3026.2008 -3026.2008 -7.5518774 -13.779511 -11.941791 3.06567 -3026.2008 0 1554200 -3026.2008 -3026.2008 0.94159476 4.159402 -2.1670067 0.83238896 -3026.2008 0 1554300 -3026.2008 -3026.2008 0.48668002 0.47589685 0.57940138 0.40474183 -3026.2008 0 1554400 -3026.2008 -3026.2008 -0.16869684 -0.23117115 -0.081507668 -0.1934117 -3026.2008 0 1554426 -3026.2008 -3026.2008 -0.092645633 -0.16848977 0.060767877 -0.17021501 -3026.2008 0 Loop time of 1.0106 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.16561979 -3026.20083435 -3026.20083435 Force two-norm initial, final = 12.744 0.000261652 Force max component initial, final = 12.1492 0.000161456 Final line search alpha, max atom move = 1 0.000161456 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69126 | 0.69126 | 0.69126 | 0.0 | 68.40 Neigh | 0.19786 | 0.19786 | 0.19786 | 0.0 | 19.58 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 4.03 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.05 Other | | 0.08004 | | | 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: 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 = 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 : 1554426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554426 -3024.6873 -3024.6873 7749.0603 -687.92157 1089.5055 22845.597 -3024.6873 0 1554500 -3024.7934 -3024.7934 -243.8747 -128.56276 -129.04929 -474.01205 -3024.7934 0 1554600 -3024.795 -3024.795 71.823293 1.9373768 109.1981 104.3344 -3024.795 0 1554700 -3024.7951 -3024.7951 29.174167 51.527772 5.8310256 30.163704 -3024.7951 0 1554800 -3024.7951 -3024.7951 -8.7391857 3.5735899 -6.692231 -23.098916 -3024.7951 0 1554900 -3024.7951 -3024.7951 0.90467135 -0.42138126 -1.7146566 4.8500519 -3024.7951 0 1555000 -3024.7951 -3024.7951 0.28040537 1.3483728 0.62215083 -1.1293075 -3024.7951 0 1555100 -3024.7951 -3024.7951 -0.048019393 -0.1401372 -0.099570356 0.095649381 -3024.7951 0 1555200 -3024.7951 -3024.7951 -0.017790442 -0.021454375 -0.013664703 -0.018252249 -3024.7951 0 1555223 -3024.7951 -3024.7951 -0.00221284 -0.0041986538 -0.034786258 0.032346391 -3024.7951 0 Loop time of 1.34675 on 1 procs for 797 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.6872667 -3024.79505995 -3024.79505995 Force two-norm initial, final = 22.7566 4.54805e-05 Force max component initial, final = 21.675 3.30131e-05 Final line search alpha, max atom move = 1 3.30131e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95788 | 0.95788 | 0.95788 | 0.0 | 71.13 Neigh | 0.22368 | 0.22368 | 0.22368 | 0.0 | 16.61 Comm | 0.053724 | 0.053724 | 0.053724 | 0.0 | 3.99 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.1105 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 230 Dangerous builds = 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 : 1555223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555223 -3022.9015 -3022.9015 9846.1963 -1442.7265 1707.1576 29274.158 -3022.9015 0 1555300 -3023.0683 -3023.0683 -307.29993 703.02782 42.383936 -1667.3115 -3023.0683 0 1555400 -3023.0698 -3023.0698 3.5770532 -18.142401 -23.774368 52.647928 -3023.0698 0 1555500 -3023.0698 -3023.0698 -6.3002161 -32.870783 -8.9406882 22.910823 -3023.0698 0 1555600 -3023.0698 -3023.0698 -7.3647889 -17.40673 3.7561682 -8.4438049 -3023.0698 0 1555700 -3023.0698 -3023.0698 3.734213 2.7206409 4.5154524 3.9665458 -3023.0698 0 1555800 -3023.0698 -3023.0698 0.12874014 0.17331542 0.3244761 -0.1115711 -3023.0698 0 1555900 -3023.0698 -3023.0698 -0.18005358 -0.16523377 0.028155704 -0.40308268 -3023.0698 0 1556000 -3023.0698 -3023.0698 -0.020379472 -0.02190398 -0.028354795 -0.010879641 -3023.0698 0 1556100 -3023.0698 -3023.0698 -5.9267219e-06 -7.1778253e-06 -1.7202359e-05 6.6000183e-06 -3023.0698 0 1556200 -3023.0698 -3023.0698 -4.8703137e-08 -6.3111208e-08 -1.5986103e-07 7.6862828e-08 -3023.0698 0 1556243 -3023.0698 -3023.0698 -7.1165565e-09 2.0455056e-07 -6.9050506e-08 -1.5684973e-07 -3023.0698 0 Loop time of 1.96927 on 1 procs for 1020 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.90154274 -3023.06980558 -3023.06980558 Force two-norm initial, final = 29.1684 2.87778e-10 Force max component initial, final = 27.7832 1.9424e-10 Final line search alpha, max atom move = 1 1.9424e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3996 | 1.3996 | 1.3996 | 0.0 | 71.07 Neigh | 0.30664 | 0.30664 | 0.30664 | 0.0 | 15.57 Comm | 0.078506 | 0.078506 | 0.078506 | 0.0 | 3.99 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.06 Other | | 0.1831 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 257 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 : 1556243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556243 -3021.0691 -3021.0691 10536.812 -1962.0609 1959.789 31612.708 -3021.0691 0 1556300 -3021.2544 -3021.2544 -2060.4553 -4223.9322 -502.57212 -1454.8615 -3021.2544 0 1556400 -3021.2594 -3021.2594 -137.64431 247.44469 1.3831534 -661.76079 -3021.2594 0 1556500 -3021.2596 -3021.2596 26.536749 21.034113 53.318036 5.2580979 -3021.2596 0 1556600 -3021.2596 -3021.2596 3.5710174 -7.0999013 14.312591 3.5003619 -3021.2596 0 1556696 -3021.2596 -3021.2596 0.65444726 1.24086 0.27376924 0.44871254 -3021.2596 0 Loop time of 2.10137 on 1 procs for 453 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 = -3021.06907863 -3021.25964386 -3021.25964386 Force two-norm initial, final = 31.5047 0.00192442 Force max component initial, final = 30.0152 0.00117884 Final line search alpha, max atom move = 1 0.00117884 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 56.60 Neigh | 0.61149 | 0.61149 | 0.61149 | 0.0 | 29.10 Comm | 0.081795 | 0.081795 | 0.081795 | 0.0 | 3.89 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.00 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.03 Other | | 0.2182 | | | 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: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 273 Dangerous builds = 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 : 1556696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556696 -3019.3465 -3019.3465 10164.644 -2385.4966 1967.2247 30912.204 -3019.3465 0 1556700 -3019.4078 -3019.4078 -27425.628 -41136.718 -43218.245 2078.0781 -3019.4078 0 1556800 -3019.5255 -3019.5255 -9.692158 -323.64316 444.30994 -149.74326 -3019.5255 0 1556900 -3019.5259 -3019.5259 -27.437796 -85.069698 -46.660731 49.417039 -3019.5259 0 1557000 -3019.5259 -3019.5259 -13.456889 16.288679 -30.571411 -26.087934 -3019.5259 0 1557100 -3019.5259 -3019.5259 0.8806877 -0.54969238 1.2747316 1.9170239 -3019.5259 0 1557200 -3019.5259 -3019.5259 -1.059944 -0.22728882 -2.3555901 -0.59695307 -3019.5259 0 1557300 -3019.5259 -3019.5259 0.92439782 0.69751742 2.2754679 -0.19979185 -3019.5259 0 1557400 -3019.5259 -3019.5259 0.1204543 -1.0968752 2.7189029 -1.2606648 -3019.5259 0 1557500 -3019.5259 -3019.5259 0.034205925 0.03228897 0.045776705 0.0245521 -3019.5259 0 1557600 -3019.5259 -3019.5259 -0.015074643 -0.013415716 -0.0087304954 -0.023077717 -3019.5259 0 1557700 -3019.5259 -3019.5259 0.00078696553 -4.3048208e-05 -0.00034303751 0.0027469823 -3019.5259 0 1557800 -3019.5259 -3019.5259 -8.3617517e-07 -8.9174114e-06 6.3810044e-06 2.7881463e-08 -3019.5259 0 1557831 -3019.5259 -3019.5259 -1.5089844e-07 -2.1944022e-07 -2.1093829e-07 -2.2316811e-08 -3019.5259 0 Loop time of 2.49336 on 1 procs for 1135 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 = -3019.34646 -3019.5258791 -3019.5258791 Force two-norm initial, final = 30.819 5.42457e-10 Force max component initial, final = 29.3634 2.08563e-10 Final line search alpha, max atom move = 1 2.08563e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8116 | 1.8116 | 1.8116 | 0.0 | 72.66 Neigh | 0.36375 | 0.36375 | 0.36375 | 0.0 | 14.59 Comm | 0.10911 | 0.10911 | 0.10911 | 0.0 | 4.38 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.05 Other | | 0.2073 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 257 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 : 1557831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557831 -3017.8156 -3017.8156 9378.5588 -2318.0631 1980.008 28473.731 -3017.8156 0 1557900 -3017.9637 -3017.9637 -327.56433 -491.31803 -291.85014 -199.52481 -3017.9637 0 1558000 -3017.9659 -3017.9659 -1.6294253 97.865625 -140.20556 37.451657 -3017.9659 0 1558100 -3017.966 -3017.966 -15.458396 15.985072 -41.247608 -21.112652 -3017.966 0 1558200 -3017.966 -3017.966 -1.5876907 -11.81442 1.7533238 5.2980246 -3017.966 0 1558300 -3017.966 -3017.966 0.63474546 0.36210394 0.93144723 0.61068522 -3017.966 0 1558400 -3017.966 -3017.966 -0.056231956 -2.0494072 -0.88750776 2.7682191 -3017.966 0 1558500 -3017.966 -3017.966 0.12578668 0.15580019 0.47561204 -0.25405219 -3017.966 0 1558600 -3017.966 -3017.966 -0.099697954 -0.22618122 -0.063223987 -0.0096886564 -3017.966 0 1558700 -3017.966 -3017.966 0.00067050357 0.0077139219 0.0003458802 -0.0060482914 -3017.966 0 1558800 -3017.966 -3017.966 0.0011040765 0.00067459946 0.00070865351 0.0019289766 -3017.966 0 1558898 -3017.966 -3017.966 6.2480126e-07 7.3505935e-07 4.9051239e-07 6.4883204e-07 -3017.966 0 Loop time of 2.15656 on 1 procs for 1067 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 = -3017.81558949 -3017.96599005 -3017.96599005 Force two-norm initial, final = 28.3783 2.57157e-09 Force max component initial, final = 27.0594 6.98907e-10 Final line search alpha, max atom move = 1 6.98907e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5088 | 1.5088 | 1.5088 | 0.0 | 69.96 Neigh | 0.3376 | 0.3376 | 0.3376 | 0.0 | 15.65 Comm | 0.091363 | 0.091363 | 0.091363 | 0.0 | 4.24 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.05 Other | | 0.2174 | | | 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: 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 = 315 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 : 1558898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558898 -3016.5107 -3016.5107 7942.2746 -2267.2021 1570.0049 24524.021 -3016.5107 0 1558900 -3016.5187 -3016.5187 873.63589 3728.8466 3027.5827 -4135.5217 -3016.5187 0 1559000 -3016.6235 -3016.6235 -65.649066 -110.59697 -67.173302 -19.176929 -3016.6235 0 1559100 -3016.6237 -3016.6237 -66.91606 -59.451157 -50.760682 -90.536341 -3016.6237 0 1559200 -3016.6237 -3016.6237 -2.139065 2.8562966 1.2426588 -10.51615 -3016.6237 0 1559300 -3016.6238 -3016.6238 -4.087581 -7.8558047 -0.49683965 -3.9100987 -3016.6238 0 1559400 -3016.6238 -3016.6238 -2.9565673 -0.21927724 -0.66446507 -7.9859596 -3016.6238 0 1559500 -3016.6238 -3016.6238 -0.070964479 -0.070902393 -0.31654282 0.17455177 -3016.6238 0 1559600 -3016.6238 -3016.6238 -0.048520278 -0.054169645 -0.038150168 -0.053241021 -3016.6238 0 1559700 -3016.6238 -3016.6238 1.5270367e-05 -0.00015282798 0.00015974467 3.8894418e-05 -3016.6238 0 1559769 -3016.6238 -3016.6238 -7.0048896e-05 -6.0648503e-05 -5.6602748e-05 -9.2895436e-05 -3016.6238 0 Loop time of 1.59462 on 1 procs for 871 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 = -3016.51066814 -3016.62375353 -3016.62375353 Force two-norm initial, final = 24.4588 1.18583e-07 Force max component initial, final = 23.316 8.83183e-08 Final line search alpha, max atom move = 1 8.83183e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1518 | 1.1518 | 1.1518 | 0.0 | 72.23 Neigh | 0.24668 | 0.24668 | 0.24668 | 0.0 | 15.47 Comm | 0.061073 | 0.061073 | 0.061073 | 0.0 | 3.83 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.134 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 229 Dangerous builds = 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 : 1559769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559769 -3015.4385 -3015.4385 6613.5326 -1998.0036 1301.9009 20536.7 -3015.4385 0 1559800 -3015.5119 -3015.5119 387.1279 942.31315 267.27197 -48.201419 -3015.5119 0 1559900 -3015.5172 -3015.5172 401.10654 538.02675 -114.5047 779.79759 -3015.5172 0 1560000 -3015.5173 -3015.5173 -9.8433938 -4.1207027 -32.563699 7.1542201 -3015.5173 0 1560100 -3015.5173 -3015.5173 23.121248 23.879349 33.313136 12.171259 -3015.5173 0 1560200 -3015.5173 -3015.5173 -0.16846654 0.065611498 0.41554861 -0.98655973 -3015.5173 0 1560300 -3015.5173 -3015.5173 0.48704999 -1.0591848 0.59000363 1.9303312 -3015.5173 0 1560400 -3015.5173 -3015.5173 0.10026316 0.14149419 0.065675256 0.093620038 -3015.5173 0 1560422 -3015.5173 -3015.5173 0.13511513 0.063868971 0.20562268 0.13585374 -3015.5173 0 Loop time of 1.19953 on 1 procs for 653 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.43853597 -3015.51731621 -3015.51731621 Force two-norm initial, final = 20.4685 0.00028989 Force max component initial, final = 19.5326 0.000195626 Final line search alpha, max atom move = 1 0.000195626 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81223 | 0.81223 | 0.81223 | 0.0 | 67.71 Neigh | 0.23906 | 0.23906 | 0.23906 | 0.0 | 19.93 Comm | 0.049069 | 0.049069 | 0.049069 | 0.0 | 4.09 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.09824 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 222 Dangerous builds = 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 : 1560422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560422 -3014.6003 -3014.6003 5125.4713 -1628.6215 977.28351 16027.752 -3014.6003 0 1560500 -3014.648 -3014.648 -651.52927 -197.60779 -1167.2881 -589.69189 -3014.648 0 1560600 -3014.6492 -3014.6492 -12.883577 -7.8633072 -24.147241 -6.6401828 -3014.6492 0 1560700 -3014.6492 -3014.6492 1.7338784 -2.4315656 2.2574897 5.3757113 -3014.6492 0 1560800 -3014.6492 -3014.6492 -0.79063906 -1.0683547 -1.2360357 -0.067526815 -3014.6492 0 1560900 -3014.6492 -3014.6492 -0.0013199077 -0.015008621 0.044602552 -0.033553654 -3014.6492 0 1561000 -3014.6492 -3014.6492 0.11494715 0.09475159 0.10649094 0.14359891 -3014.6492 0 1561019 -3014.6492 -3014.6492 -0.032135165 -0.014863567 -0.045877878 -0.035664049 -3014.6492 0 Loop time of 1.17993 on 1 procs for 597 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 = -3014.60026212 -3014.64920876 -3014.64920876 Force two-norm initial, final = 15.9804 6.12182e-05 Force max component initial, final = 15.2491 4.36592e-05 Final line search alpha, max atom move = 1 4.36592e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83615 | 0.83615 | 0.83615 | 0.0 | 70.86 Neigh | 0.19787 | 0.19787 | 0.19787 | 0.0 | 16.77 Comm | 0.04571 | 0.04571 | 0.04571 | 0.0 | 3.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.05 Other | | 0.09938 | | | 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 = 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 : 1561019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561019 -3013.9915 -3013.9915 3654.418 -1340.2048 700.76985 11602.689 -3013.9915 0 1561100 -3014.0171 -3014.0171 -415.68284 -387.29184 -885.92684 26.170171 -3014.0171 0 1561200 -3014.0175 -3014.0175 -24.588168 -70.477637 -9.7494109 6.462545 -3014.0175 0 1561300 -3014.0175 -3014.0175 -1.4879016 0.074487505 -3.5105968 -1.0275956 -3014.0175 0 1561400 -3014.0175 -3014.0175 0.023391733 -1.3831973 0.83765581 0.61571664 -3014.0175 0 1561500 -3014.0175 -3014.0175 1.0233507 0.8771665 0.87053054 1.3223551 -3014.0175 0 1561600 -3014.0175 -3014.0175 -0.03026015 -0.022448473 -0.16579825 0.097466275 -3014.0175 0 1561700 -3014.0175 -3014.0175 0.02451513 -0.022154538 0.46267217 -0.36697224 -3014.0175 0 1561800 -3014.0175 -3014.0175 0.00065810289 0.0049230851 -0.005857254 0.0029084775 -3014.0175 0 1561900 -3014.0175 -3014.0175 -0.00013908849 8.4349445e-06 -0.00018020015 -0.00024550027 -3014.0175 0 1562000 -3014.0175 -3014.0175 1.2447349e-05 3.9181688e-06 1.1482091e-05 2.1941785e-05 -3014.0175 0 1562100 -3014.0175 -3014.0175 -1.3744124e-07 5.1853985e-08 -2.481139e-07 -2.1606382e-07 -3014.0175 0 1562157 -3014.0175 -3014.0175 -2.2359153e-07 1.1780449e-07 -5.0680171e-07 -2.8177739e-07 -3014.0175 0 Loop time of 1.86645 on 1 procs for 1138 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 = -3013.99146638 -3014.01752834 -3014.01752834 Force two-norm initial, final = 11.5831 6.53186e-10 Force max component initial, final = 11.0418 4.82387e-10 Final line search alpha, max atom move = 1 4.82387e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 78.01 Neigh | 0.16148 | 0.16148 | 0.16148 | 0.0 | 8.65 Comm | 0.070783 | 0.070783 | 0.070783 | 0.0 | 3.79 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.06 Other | | 0.1766 | | | 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: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562157 -3013.6081 -3013.6081 2374.4741 -800.54129 499.76469 7424.1989 -3013.6081 0 1562200 -3013.618 -3013.618 -280.79726 209.81003 -368.25236 -683.94945 -3013.618 0 1562300 -3013.6187 -3013.6187 -6.1129533 40.582973 -26.958171 -31.963662 -3013.6187 0 1562400 -3013.6187 -3013.6187 -1.8221066 0.19919877 -4.6955046 -0.97001392 -3013.6187 0 1562500 -3013.6187 -3013.6187 0.40167169 -0.64326674 3.9832084 -2.1349266 -3013.6187 0 1562600 -3013.6187 -3013.6187 -0.38011163 -0.33828186 -0.44453233 -0.35752069 -3013.6187 0 1562654 -3013.6187 -3013.6187 -0.17342543 -0.30457612 -0.0074360687 -0.20826411 -3013.6187 0 Loop time of 0.935558 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3013.60807355 -3013.61866957 -3013.61866957 Force two-norm initial, final = 7.39905 0.000446136 Force max component initial, final = 7.06668 0.000289949 Final line search alpha, max atom move = 1 0.000289949 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61968 | 0.61968 | 0.61968 | 0.0 | 66.24 Neigh | 0.19958 | 0.19958 | 0.19958 | 0.0 | 21.33 Comm | 0.039115 | 0.039115 | 0.039115 | 0.0 | 4.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.07657 | | | 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: 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 = 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 : 1562654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562654 -3013.4471 -3013.4471 1031.5406 -226.94607 195.6023 3125.9656 -3013.4471 0 1562700 -3013.449 -3013.449 21.960694 -65.233171 84.471628 46.643626 -3013.449 0 1562800 -3013.4491 -3013.4491 -5.2567058 -8.0743917 -38.904557 31.208831 -3013.4491 0 1562900 -3013.4491 -3013.4491 1.6759914 1.6754013 1.8120217 1.5405513 -3013.4491 0 1563000 -3013.4491 -3013.4491 -0.53595074 -0.47571867 -0.95272359 -0.17940995 -3013.4491 0 1563100 -3013.4491 -3013.4491 0.043754261 -0.329858 0.17779453 0.28332625 -3013.4491 0 1563200 -3013.4491 -3013.4491 -0.010489792 -0.00053784896 -0.0065682379 -0.024363288 -3013.4491 0 1563300 -3013.4491 -3013.4491 0.0004331863 0.00038166864 -5.7572664e-05 0.00097546292 -3013.4491 0 1563400 -3013.4491 -3013.4491 5.7095767e-07 -9.7108028e-06 9.5091324e-06 1.9145434e-06 -3013.4491 0 1563429 -3013.4491 -3013.4491 -4.8247175e-07 3.3433878e-07 -2.2606856e-08 -1.7591472e-06 -3013.4491 0 Loop time of 1.33954 on 1 procs for 775 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 = -3013.44714285 -3013.44907316 -3013.44907316 Force two-norm initial, final = 3.10665 1.84156e-09 Force max component initial, final = 2.9758 1.67465e-09 Final line search alpha, max atom move = 1 1.67465e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 74.86 Neigh | 0.15461 | 0.15461 | 0.15461 | 0.0 | 11.54 Comm | 0.04962 | 0.04962 | 0.04962 | 0.0 | 3.70 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.06 Other | | 0.1316 | | | 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: 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 = 131 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 : 1563429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563429 -3013.507 -3013.507 -350.07875 78.720256 -29.525944 -1099.4306 -3013.507 0 1563500 -3013.5073 -3013.5073 -10.657419 3.9976604 -19.164906 -16.80501 -3013.5073 0 1563600 -3013.5073 -3013.5073 -4.7832766 -14.575559 -1.6356561 1.8613855 -3013.5073 0 1563700 -3013.5073 -3013.5073 0.40045425 0.22153793 0.74883115 0.23099368 -3013.5073 0 1563800 -3013.5073 -3013.5073 0.88373145 0.84890176 0.42030076 1.3819918 -3013.5073 0 1563900 -3013.5073 -3013.5073 -0.046779141 -0.10619407 -0.060148294 0.02600494 -3013.5073 0 1563915 -3013.5073 -3013.5073 -0.0019470204 -0.0016251161 -0.0012179906 -0.0029979547 -3013.5073 0 Loop time of 0.830096 on 1 procs for 486 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 = -3013.50703882 -3013.50725806 -3013.50725806 Force two-norm initial, final = 1.08564 5.93489e-06 Force max component initial, final = 1.04668 2.8541e-06 Final line search alpha, max atom move = 1 2.8541e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61804 | 0.61804 | 0.61804 | 0.0 | 74.45 Neigh | 0.0995 | 0.0995 | 0.0995 | 0.0 | 11.99 Comm | 0.032316 | 0.032316 | 0.032316 | 0.0 | 3.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.06 Other | | 0.0796 | | | 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: 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 = 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 : 1563915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563915 -3013.7889 -3013.7889 -1545.4845 655.20695 -303.3859 -4988.2744 -3013.7889 0 1564000 -3013.794 -3013.794 -85.21399 66.7563 -102.20643 -220.19184 -3013.794 0 1564100 -3013.794 -3013.794 4.9662243 14.950757 -7.4363757 7.3842914 -3013.794 0 1564200 -3013.794 -3013.794 0.099718173 0.31166701 -0.77250785 0.75999536 -3013.794 0 1564300 -3013.794 -3013.794 1.7001449 0.54266964 3.2857262 1.2720388 -3013.794 0 1564400 -3013.794 -3013.794 0.28128128 0.52149389 0.29881529 0.023534663 -3013.794 0 1564500 -3013.794 -3013.794 0.00068570415 0.0022551664 0.0010835514 -0.0012816053 -3013.794 0 1564530 -3013.794 -3013.794 0.0047935776 0.0060759875 0.0015636964 0.0067410491 -3013.794 0 Loop time of 1.0812 on 1 procs for 615 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 = -3013.7888876 -3013.79404818 -3013.79404818 Force two-norm initial, final = 4.98774 9.02263e-06 Force max component initial, final = 4.74883 6.41747e-06 Final line search alpha, max atom move = 1 6.41747e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77541 | 0.77541 | 0.77541 | 0.0 | 71.72 Neigh | 0.15926 | 0.15926 | 0.15926 | 0.0 | 14.73 Comm | 0.043239 | 0.043239 | 0.043239 | 0.0 | 4.00 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.06 Other | | 0.1025 | | | 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: 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 = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564530 -3014.2936 -3014.2936 -2812.0388 1010.4986 -539.98096 -8906.6339 -3014.2936 0 1564600 -3014.3098 -3014.3098 -107.47115 -162.69952 -58.969887 -100.74404 -3014.3098 0 1564700 -3014.3103 -3014.3103 124.63818 74.313742 210.3444 89.256396 -3014.3103 0 1564800 -3014.3103 -3014.3103 -16.449236 6.2848661 -38.047985 -17.584588 -3014.3103 0 1564900 -3014.3103 -3014.3103 -3.3980521 -0.73557689 -12.114162 2.6555829 -3014.3103 0 1564944 -3014.3103 -3014.3103 0.2669235 0.77145735 1.1112171 -1.081904 -3014.3103 0 Loop time of 0.859215 on 1 procs for 414 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 = -3014.29360091 -3014.31028884 -3014.31028884 Force two-norm initial, final = 8.88577 0.00171088 Force max component initial, final = 8.47836 0.00105763 Final line search alpha, max atom move = 1 0.00105763 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54313 | 0.54313 | 0.54313 | 0.0 | 63.21 Neigh | 0.20716 | 0.20716 | 0.20716 | 0.0 | 24.11 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 4.25 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.05 Other | | 0.07187 | | | 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: 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 = 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 : 1564944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564944 -3015.0254 -3015.0254 -4025.8778 1339.8492 -741.80659 -12675.676 -3015.0254 0 1565000 -3015.0584 -3015.0584 -1855.6304 -2594.4922 -1351.3876 -1621.0113 -3015.0584 0 1565100 -3015.0599 -3015.0599 -115.63612 -81.819954 -145.05435 -120.03407 -3015.0599 0 1565200 -3015.0599 -3015.0599 3.5280359 3.0918913 3.1005275 4.3916889 -3015.0599 0 1565300 -3015.0599 -3015.0599 1.2148048 1.8257419 1.4169227 0.40174974 -3015.0599 0 1565400 -3015.0599 -3015.0599 0.5360608 1.1020552 -0.90575181 1.411879 -3015.0599 0 1565500 -3015.0599 -3015.0599 0.030745253 0.030955748 0.049121039 0.01215897 -3015.0599 0 1565600 -3015.0599 -3015.0599 0.038776351 0.024962172 0.042505905 0.048860977 -3015.0599 0 1565610 -3015.0599 -3015.0599 0.065552288 0.0083753443 0.075278389 0.11300313 -3015.0599 0 Loop time of 1.26536 on 1 procs for 666 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 = -3015.02544059 -3015.05994477 -3015.05994477 Force two-norm initial, final = 12.6368 0.000215 Force max component initial, final = 12.0643 0.000107553 Final line search alpha, max atom move = 1 0.000107553 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88877 | 0.88877 | 0.88877 | 0.0 | 70.24 Neigh | 0.20166 | 0.20166 | 0.20166 | 0.0 | 15.94 Comm | 0.064087 | 0.064087 | 0.064087 | 0.0 | 5.06 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1099 | | | 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: 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 = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565610 -3015.9897 -3015.9897 -5337.8297 1499.6595 -1100.4554 -16412.693 -3015.9897 0 1565700 -3016.0473 -3016.0473 50.779371 297.00587 -14.448588 -130.21917 -3016.0473 0 1565800 -3016.0482 -3016.0482 0.077695001 18.587729 -30.633234 12.27859 -3016.0482 0 1565900 -3016.0483 -3016.0483 -1.0949536 3.3144153 -9.9493023 3.3500263 -3016.0483 0 1566000 -3016.0483 -3016.0483 -3.9280062 -2.7045705 -3.88813 -5.1913182 -3016.0483 0 1566100 -3016.0483 -3016.0483 -0.75424751 1.0187383 -2.0513638 -1.2301171 -3016.0483 0 1566200 -3016.0483 -3016.0483 -0.83908995 -2.0827563 -1.769337 1.3348235 -3016.0483 0 1566300 -3016.0483 -3016.0483 0.068112026 -0.00049622562 0.18221304 0.022619263 -3016.0483 0 1566400 -3016.0483 -3016.0483 -8.6285467e-05 0.0007509581 -0.0022855796 0.0012757651 -3016.0483 0 1566500 -3016.0483 -3016.0483 4.1535102e-07 1.5748631e-06 -1.4629217e-06 1.1341117e-06 -3016.0483 0 1566577 -3016.0483 -3016.0483 -5.3843288e-08 -1.4302756e-08 -7.7140572e-08 -7.0086535e-08 -3016.0483 0 Loop time of 2.06143 on 1 procs for 967 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 = -3015.9896763 -3016.04826766 -3016.04826766 Force two-norm initial, final = 16.3453 1.46433e-10 Force max component initial, final = 15.6175 7.33837e-11 Final line search alpha, max atom move = 1 7.33837e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3987 | 1.3987 | 1.3987 | 0.0 | 67.85 Neigh | 0.38713 | 0.38713 | 0.38713 | 0.0 | 18.78 Comm | 0.089741 | 0.089741 | 0.089741 | 0.0 | 4.35 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.1846 | | | 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: 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 = 248 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566577 -3017.1873 -3017.1873 -6466.3534 1724.0032 -1275.0995 -19847.964 -3017.1873 0 1566600 -3017.2636 -3017.2636 -108.79725 2331.9223 -848.26045 -1810.0536 -3017.2636 0 1566700 -3017.2747 -3017.2747 52.703044 312.73324 189.95972 -344.58382 -3017.2747 0 1566800 -3017.2749 -3017.2749 -2.3945776 -0.95336823 -1.5805756 -4.6497889 -3017.2749 0 1566900 -3017.2749 -3017.2749 -7.462103 -4.5752604 -4.7021572 -13.108891 -3017.2749 0 1567000 -3017.2749 -3017.2749 -4.9451861 -2.9538197 -15.440071 3.5583323 -3017.2749 0 1567100 -3017.2749 -3017.2749 -1.0725558 -1.2080934 -1.7654888 -0.24408515 -3017.2749 0 1567200 -3017.2749 -3017.2749 -0.39953844 -0.73926277 -0.019935178 -0.43941736 -3017.2749 0 1567300 -3017.2749 -3017.2749 -0.51212148 -1.2785876 -0.96350786 0.70573097 -3017.2749 0 1567400 -3017.2749 -3017.2749 -0.070654093 -0.20857804 -0.0064092927 0.0030250566 -3017.2749 0 1567500 -3017.2749 -3017.2749 -0.066318741 0.0040172265 0.03614662 -0.23912007 -3017.2749 0 1567600 -3017.2749 -3017.2749 -0.03907824 -0.044030209 -0.11112449 0.037919981 -3017.2749 0 1567700 -3017.2749 -3017.2749 -0.0026129512 0.0035009966 -0.010271853 -0.0010679975 -3017.2749 0 1567800 -3017.2749 -3017.2749 -7.4274638e-05 -0.00082615047 0.0015687291 -0.00096540254 -3017.2749 0 1567853 -3017.2749 -3017.2749 1.1246921e-05 1.28959e-05 1.5497959e-05 5.3469056e-06 -3017.2749 0 Loop time of 2.81297 on 1 procs for 1276 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 = -3017.18728129 -3017.27488955 -3017.27488955 Force two-norm initial, final = 19.76 2.55275e-08 Force max component initial, final = 18.8808 1.4738e-08 Final line search alpha, max atom move = 1 1.4738e-08 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0812 | 2.0812 | 2.0812 | 0.0 | 73.99 Neigh | 0.4122 | 0.4122 | 0.4122 | 0.0 | 14.65 Comm | 0.089976 | 0.089976 | 0.089976 | 0.0 | 3.20 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.05 Other | | 0.2277 | | | 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: 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 = 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 : 1567853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567853 -3018.6118 -3018.6118 -7395.0153 1931.2702 -1415.9445 -22700.372 -3018.6118 0 1567900 -3018.7234 -3018.7234 80.494491 151.42164 -196.7383 286.80013 -3018.7234 0 1568000 -3018.7296 -3018.7296 -51.458694 -112.06788 -115.4632 73.155003 -3018.7296 0 1568100 -3018.7299 -3018.7299 -12.475337 -16.4483 -24.577695 3.5999845 -3018.7299 0 1568200 -3018.7299 -3018.7299 15.776086 -4.0747243 33.468658 17.934324 -3018.7299 0 1568300 -3018.7299 -3018.7299 -1.6807844 0.038667379 0.700169 -5.7811896 -3018.7299 0 1568400 -3018.7299 -3018.7299 -0.11811851 -0.11562901 -0.22313842 -0.015588101 -3018.7299 0 1568500 -3018.7299 -3018.7299 -0.0008175164 0.011632805 -0.008028111 -0.0060572436 -3018.7299 0 1568600 -3018.7299 -3018.7299 3.7900908e-05 -0.0031755152 0.0057620967 -0.0024728787 -3018.7299 0 1568700 -3018.7299 -3018.7299 0.00050291837 0.00045819552 0.00019292564 0.00085763396 -3018.7299 0 1568800 -3018.7299 -3018.7299 -9.6202769e-06 0.00012196357 -0.00061399431 0.00046316991 -3018.7299 0 1568900 -3018.7299 -3018.7299 -1.2672579e-05 2.4565432e-05 -0.00011115355 4.8570379e-05 -3018.7299 0 1569000 -3018.7299 -3018.7299 -8.2390394e-08 5.6501745e-09 -1.1362512e-07 -1.3919623e-07 -3018.7299 0 1569019 -3018.7299 -3018.7299 -1.7889442e-07 -4.49159e-07 -3.2783761e-07 2.4031336e-07 -3018.7299 0 Loop time of 2.43696 on 1 procs for 1166 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 = -3018.61182065 -3018.72991956 -3018.72991956 Force two-norm initial, final = 22.6143 5.90315e-10 Force max component initial, final = 21.5864 4.26915e-10 Final line search alpha, max atom move = 1 4.26915e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8792 | 1.8792 | 1.8792 | 0.0 | 77.11 Neigh | 0.23614 | 0.23614 | 0.23614 | 0.0 | 9.69 Comm | 0.089143 | 0.089143 | 0.089143 | 0.0 | 3.66 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.01 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.06 Other | | 0.2308 | | | 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: 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 = 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 : 1569019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569019 -3020.235 -3020.235 -8389.857 1834.5114 -1651.6855 -25352.397 -3020.235 0 1569100 -3020.3814 -3020.3814 -1991.0528 -2104.6319 -1337.8667 -2530.6596 -3020.3814 0 1569200 -3020.3831 -3020.3831 -39.306393 -160.45731 186.97584 -144.4377 -3020.3831 0 1569300 -3020.3832 -3020.3832 -135.17217 13.203191 -96.044923 -322.67478 -3020.3832 0 1569400 -3020.3832 -3020.3832 40.442222 18.552 35.151107 67.623559 -3020.3832 0 1569500 -3020.3832 -3020.3832 0.1818074 0.28242248 0.63299835 -0.36999861 -3020.3832 0 1569600 -3020.3832 -3020.3832 -1.1211991 -2.0608942 -4.3909097 3.0882064 -3020.3832 0 1569700 -3020.3832 -3020.3832 0.029213318 0.21378399 0.017176336 -0.14332037 -3020.3832 0 1569730 -3020.3832 -3020.3832 0.00016467436 -0.030007975 -0.023873668 0.054375666 -3020.3832 0 Loop time of 1.94182 on 1 procs for 711 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 = -3020.23500355 -3020.38318027 -3020.38318027 Force two-norm initial, final = 25.2275 0.000139271 Force max component initial, final = 24.0985 5.16881e-05 Final line search alpha, max atom move = 1 5.16881e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.223 | 1.223 | 1.223 | 0.0 | 62.98 Neigh | 0.45667 | 0.45667 | 0.45667 | 0.0 | 23.52 Comm | 0.067891 | 0.067891 | 0.067891 | 0.0 | 3.50 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.1932 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1569730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569730 -3022.0018 -3022.0018 -8645.1679 1813.9142 -1534.5009 -26214.917 -3022.0018 0 1569800 -3022.1618 -3022.1618 -514.44198 -719.2865 -433.12356 -390.9159 -3022.1618 0 1569900 -3022.1675 -3022.1675 98.436172 121.66451 385.29239 -211.64839 -3022.1675 0 1570000 -3022.1676 -3022.1676 -32.403437 -57.392833 1.975334 -41.792812 -3022.1676 0 1570100 -3022.1676 -3022.1676 -2.1335064 -2.7613409 0.50912731 -4.1483055 -3022.1676 0 1570200 -3022.1676 -3022.1676 0.65661122 1.966772 0.06601934 -0.062957662 -3022.1676 0 1570300 -3022.1676 -3022.1676 1.5268357 1.3455036 1.7676773 1.4673264 -3022.1676 0 1570400 -3022.1676 -3022.1676 -0.086473751 -0.18425205 -0.44338656 0.36821736 -3022.1676 0 1570500 -3022.1676 -3022.1676 -0.0014771348 0.00026034931 -0.015250425 0.010558671 -3022.1676 0 1570524 -3022.1676 -3022.1676 -0.014555654 -0.029503373 -0.014929744 0.00076615521 -3022.1676 0 Loop time of 1.47788 on 1 procs for 794 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 = -3022.00182483 -3022.16759901 -3022.16759901 Force two-norm initial, final = 26.1173 3.15454e-05 Force max component initial, final = 24.9072 2.80155e-05 Final line search alpha, max atom move = 1 2.80155e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 69.09 Neigh | 0.25207 | 0.25207 | 0.25207 | 0.0 | 17.06 Comm | 0.069688 | 0.069688 | 0.069688 | 0.0 | 4.72 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.1339 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 224 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570524 -3023.796 -3023.796 -8563.0297 1478.1324 -1398.1293 -25769.092 -3023.796 0 1570600 -3023.9513 -3023.9513 -1098.6921 -545.34629 -1754.1936 -996.53652 -3023.9513 0 1570700 -3023.9582 -3023.9582 40.714131 145.83917 2.7138273 -26.410604 -3023.9582 0 1570800 -3023.9582 -3023.9582 10.811449 2.7028308 18.276032 11.455485 -3023.9582 0 1570900 -3023.9583 -3023.9583 16.412961 -8.6785498 30.011382 27.90605 -3023.9583 0 1571000 -3023.9583 -3023.9583 -0.078135551 1.135281 -0.10884659 -1.260841 -3023.9583 0 1571100 -3023.9583 -3023.9583 0.48649819 0.67771918 0.66972503 0.11205035 -3023.9583 0 1571200 -3023.9583 -3023.9583 -0.30762389 -0.0043208952 -0.44606872 -0.47248207 -3023.9583 0 1571251 -3023.9583 -3023.9583 -0.11976998 -0.093055908 -0.15253818 -0.11371585 -3023.9583 0 Loop time of 1.31686 on 1 procs for 727 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 = -3023.79604826 -3023.9582514 -3023.9582514 Force two-norm initial, final = 25.665 0.000203461 Force max component initial, final = 24.4723 0.000144808 Final line search alpha, max atom move = 1 0.000144808 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89502 | 0.89502 | 0.89502 | 0.0 | 67.97 Neigh | 0.25499 | 0.25499 | 0.25499 | 0.0 | 19.36 Comm | 0.054926 | 0.054926 | 0.054926 | 0.0 | 4.17 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Other | | 0.111 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 242 Dangerous builds = 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 : 1571251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571251 -3025.4257 -3025.4257 -7774.6359 752.7579 -1227.7015 -22848.964 -3025.4257 0 1571300 -3025.5476 -3025.5476 -84.705187 -411.56879 -382.86131 540.31453 -3025.5476 0 1571400 -3025.5533 -3025.5533 -140.83573 -153.56515 -287.75692 18.814889 -3025.5533 0 1571500 -3025.5537 -3025.5537 -49.498193 2.3439559 -62.268764 -88.56977 -3025.5537 0 1571600 -3025.5537 -3025.5537 -28.066987 -14.227235 -45.881419 -24.092307 -3025.5537 0 1571700 -3025.5537 -3025.5537 -4.6514534 -2.6443451 -10.685598 -0.62441734 -3025.5537 0 1571800 -3025.5537 -3025.5537 -1.4709879 -0.28062564 -3.3883524 -0.74398558 -3025.5537 0 1571900 -3025.5537 -3025.5537 -0.27636639 -0.24359537 -0.49955281 -0.085950987 -3025.5537 0 1571928 -3025.5537 -3025.5537 -0.0013327917 -0.0074878977 -0.0083456385 0.011835161 -3025.5537 0 Loop time of 1.30339 on 1 procs for 677 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.42568474 -3025.55370865 -3025.55370865 Force two-norm initial, final = 22.7396 2.60875e-05 Force max component initial, final = 21.6897 1.12355e-05 Final line search alpha, max atom move = 1 1.12355e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85059 | 0.85059 | 0.85059 | 0.0 | 65.26 Neigh | 0.28866 | 0.28866 | 0.28866 | 0.0 | 22.15 Comm | 0.055031 | 0.055031 | 0.055031 | 0.0 | 4.22 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.05 Other | | 0.1082 | | | 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: 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 = 278 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 : 1571928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571928 -3026.6276 -3026.6276 -5626.6235 62.653977 -548.05399 -16394.471 -3026.6276 0 1572000 -3026.691 -3026.691 -41.056953 691.77837 -479.59779 -335.35143 -3026.691 0 1572100 -3026.6925 -3026.6925 66.923102 191.28976 -93.45535 102.93489 -3026.6925 0 1572200 -3026.6925 -3026.6925 2.2484518 14.849197 5.4239672 -13.527809 -3026.6925 0 1572300 -3026.6925 -3026.6925 -50.058732 -87.064693 -28.712688 -34.398815 -3026.6925 0 1572400 -3026.6925 -3026.6925 -0.24382171 -1.1657666 0.66401063 -0.22970911 -3026.6925 0 1572500 -3026.6925 -3026.6925 0.30273052 0.015566679 1.1502863 -0.25766139 -3026.6925 0 1572517 -3026.6925 -3026.6925 0.012304582 0.12036422 -0.0055488047 -0.077901672 -3026.6925 0 Loop time of 1.08979 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 = -3026.62762043 -3026.69248185 -3026.69248185 Force two-norm initial, final = 16.3053 0.000235407 Force max component initial, final = 15.5567 0.000114173 Final line search alpha, max atom move = 1 0.000114173 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70567 | 0.70567 | 0.70567 | 0.0 | 64.75 Neigh | 0.25036 | 0.25036 | 0.25036 | 0.0 | 22.97 Comm | 0.046192 | 0.046192 | 0.046192 | 0.0 | 4.24 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.08683 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 248 Dangerous builds = 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 : 1572517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572517 -3027.1246 -3027.1246 -2222.6892 -691.85774 477.54309 -6453.7529 -3027.1246 0 1572600 -3027.1342 -3027.1342 274.32656 304.92788 351.62995 166.42185 -3027.1342 0 1572700 -3027.1344 -3027.1344 -5.2214607 -7.7850087 -2.6844637 -5.1949096 -3027.1344 0 1572800 -3027.1344 -3027.1344 -1.702485 -6.1746646 -0.59338946 1.6605991 -3027.1344 0 1572900 -3027.1344 -3027.1344 -0.38491512 -0.99024023 -1.1624054 0.99790029 -3027.1344 0 1573000 -3027.1344 -3027.1344 0.40785078 1.5965364 1.4379881 -1.8109721 -3027.1344 0 1573070 -3027.1344 -3027.1344 -0.039601442 0.030507543 -0.07047193 -0.078839938 -3027.1344 0 Loop time of 1.08367 on 1 procs for 553 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 = -3027.12458295 -3027.13437773 -3027.13437773 Force two-norm initial, final = 6.47068 0.000122504 Force max component initial, final = 6.12237 7.47937e-05 Final line search alpha, max atom move = 1 7.47937e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76631 | 0.76631 | 0.76631 | 0.0 | 70.71 Neigh | 0.17828 | 0.17828 | 0.17828 | 0.0 | 16.45 Comm | 0.041828 | 0.041828 | 0.041828 | 0.0 | 3.86 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.09658 | | | 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: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 166 Dangerous builds = 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 : 1573070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573070 -3026.783 -3026.783 1769.495 -1599.9343 1582.2416 5326.1778 -3026.783 0 1573100 -3026.789 -3026.789 60.236897 -25.061319 30.259121 175.51289 -3026.789 0 1573200 -3026.7894 -3026.7894 -33.394342 -50.736458 -63.439219 13.99265 -3026.7894 0 1573300 -3026.7894 -3026.7894 -15.734864 -1.4752624 -7.6890671 -38.040263 -3026.7894 0 1573400 -3026.7894 -3026.7894 0.87949641 0.44407202 2.0091516 0.18526563 -3026.7894 0 1573500 -3026.7894 -3026.7894 -1.8166873 -2.1084 -1.0725123 -2.2691495 -3026.7894 0 1573600 -3026.7894 -3026.7894 -0.78611906 -1.6531648 0.34826838 -1.0534607 -3026.7894 0 1573700 -3026.7894 -3026.7894 -0.17673036 -0.15309567 -0.13547086 -0.24162455 -3026.7894 0 1573800 -3026.7894 -3026.7894 0.0038419239 -0.0090068831 0.070759425 -0.05022677 -3026.7894 0 1573900 -3026.7894 -3026.7894 -0.0022887707 0.0022947767 -0.0023196645 -0.0068414244 -3026.7894 0 1574000 -3026.7894 -3026.7894 0.00034923802 0.00032918356 0.00059745224 0.00012107825 -3026.7894 0 1574100 -3026.7894 -3026.7894 -2.9978772e-06 -1.8296288e-05 -6.0422376e-06 1.5344894e-05 -3026.7894 0 1574165 -3026.7894 -3026.7894 1.6294332e-07 2.4629335e-08 6.9405816e-08 3.9479481e-07 -3026.7894 0 Loop time of 2.32912 on 1 procs for 1095 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 = -3026.78299471 -3026.7894093 -3026.7894093 Force two-norm initial, final = 5.71019 5.3086e-10 Force max component initial, final = 5.0522 3.74478e-10 Final line search alpha, max atom move = 1 3.74478e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 75.16 Neigh | 0.17915 | 0.17915 | 0.17915 | 0.0 | 7.69 Comm | 0.089607 | 0.089607 | 0.089607 | 0.0 | 3.85 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.06 Other | | 0.3081 | | | 13.23 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: 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 = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574165 -3025.7219 -3025.7219 5326.3047 -2584.9722 2545.477 16018.409 -3025.7219 0 1574200 -3025.774 -3025.774 127.09859 -62.640335 -147.47426 591.41037 -3025.774 0 1574300 -3025.777 -3025.777 66.411765 287.7126 -28.566685 -59.910621 -3025.777 0 1574400 -3025.7771 -3025.7771 -14.754928 -25.338866 -15.809277 -3.1166403 -3025.7771 0 1574500 -3025.7771 -3025.7771 2.5893745 0.12227329 3.9716944 3.6741558 -3025.7771 0 1574600 -3025.7771 -3025.7771 -0.23891755 0.57868053 -2.3635415 1.0681083 -3025.7771 0 1574700 -3025.7771 -3025.7771 -0.0072702295 -0.012561772 -0.028198444 0.018949528 -3025.7771 0 1574800 -3025.7771 -3025.7771 0.010269309 0.0084012598 0.011218383 0.011188284 -3025.7771 0 1574900 -3025.7771 -3025.7771 0.0018635372 0.0018443998 0.001859804 0.0018864079 -3025.7771 0 1574978 -3025.7771 -3025.7771 -3.1085968e-08 5.6416109e-08 1.106488e-07 -2.6032281e-07 -3025.7771 0 Loop time of 1.73666 on 1 procs for 813 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 = -3025.72186989 -3025.77711201 -3025.77711201 Force two-norm initial, final = 16.3092 6.57723e-10 Force max component initial, final = 15.1956 2.46935e-10 Final line search alpha, max atom move = 1 2.46935e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2179 | 1.2179 | 1.2179 | 0.0 | 70.13 Neigh | 0.27035 | 0.27035 | 0.27035 | 0.0 | 15.57 Comm | 0.081179 | 0.081179 | 0.081179 | 0.0 | 4.67 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.166 | | | 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: 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 = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574978 -3024.2314 -3024.2314 8140.2425 -2744.038 3211.027 23953.739 -3024.2314 0 1575000 -3024.3352 -3024.3352 510.20939 -3615.7359 -513.7268 5660.0909 -3024.3352 0 1575100 -3024.3458 -3024.3458 -26.827141 -222.82577 215.44842 -73.104073 -3024.3458 0 1575200 -3024.3459 -3024.3459 2.9326169 -23.801511 23.614719 8.9846427 -3024.3459 0 1575300 -3024.3459 -3024.3459 -4.7759731 -7.2311794 -7.4738177 0.37707775 -3024.3459 0 1575400 -3024.3459 -3024.3459 2.5033899 5.9715981 4.5167836 -2.978212 -3024.3459 0 1575500 -3024.3459 -3024.3459 0.16216897 0.30917508 -0.56525253 0.74258436 -3024.3459 0 1575600 -3024.3459 -3024.3459 -0.13313835 -0.5403517 0.22556038 -0.084623719 -3024.3459 0 1575700 -3024.3459 -3024.3459 -0.0092558457 -0.037593031 0.0028657124 0.0069597814 -3024.3459 0 1575800 -3024.3459 -3024.3459 -0.0053192187 -0.0077238321 -0.0037300975 -0.0045037267 -3024.3459 0 1575900 -3024.3459 -3024.3459 -3.738562e-05 -7.3887174e-05 -2.0226834e-05 -1.8042851e-05 -3024.3459 0 1576000 -3024.3459 -3024.3459 3.0606326e-07 5.3535501e-07 3.6782049e-07 1.501429e-08 -3024.3459 0 1576080 -3024.3459 -3024.3459 1.1683987e-08 6.8331367e-09 3.4190461e-09 2.479978e-08 -3024.3459 0 Loop time of 2.75771 on 1 procs for 1102 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 = -3024.23141254 -3024.34593698 -3024.34593698 Force two-norm initial, final = 24.1255 6.12444e-11 Force max component initial, final = 22.7284 2.35294e-11 Final line search alpha, max atom move = 1 2.35294e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9516 | 1.9516 | 1.9516 | 0.0 | 70.77 Neigh | 0.42496 | 0.42496 | 0.42496 | 0.0 | 15.41 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 4.62 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.05 Other | | 0.2519 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 Dangerous builds = 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 : 1576080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576080 -3022.6022 -3022.6022 9157.8872 -3057.8644 3284.7574 27246.769 -3022.6022 0 1576100 -3022.7293 -3022.7293 -1479.7223 201.34193 -3655.7099 -984.79899 -3022.7293 0 1576200 -3022.7463 -3022.7463 98.603305 68.842852 106.69747 120.26959 -3022.7463 0 1576300 -3022.7474 -3022.7474 33.977916 -4.6772825 39.598203 67.012827 -3022.7474 0 1576400 -3022.7474 -3022.7474 -8.1394903 -1.8395026 2.7579531 -25.336921 -3022.7474 0 1576500 -3022.7474 -3022.7474 0.95094819 6.8739014 -0.25633908 -3.7647178 -3022.7474 0 1576600 -3022.7474 -3022.7474 -0.84431472 -0.85528037 -0.33847014 -1.3391937 -3022.7474 0 1576700 -3022.7474 -3022.7474 0.0039091541 0.0014695579 0.0038279077 0.0064299967 -3022.7474 0 1576800 -3022.7474 -3022.7474 -0.00073256874 2.2858619e-05 -0.0014608414 -0.00075972344 -3022.7474 0 1576900 -3022.7474 -3022.7474 8.2010513e-07 9.0406267e-07 1.0173051e-06 5.3894766e-07 -3022.7474 0 1576941 -3022.7474 -3022.7474 1.065825e-07 -7.5211566e-08 3.8577378e-07 9.1852914e-09 -3022.7474 0 Loop time of 1.98799 on 1 procs for 861 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 = -3022.60224799 -3022.7474289 -3022.7474289 Force two-norm initial, final = 27.3967 3.76505e-10 Force max component initial, final = 25.8617 3.66279e-10 Final line search alpha, max atom move = 1 3.66279e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 65.45 Neigh | 0.44155 | 0.44155 | 0.44155 | 0.0 | 22.21 Comm | 0.082448 | 0.082448 | 0.082448 | 0.0 | 4.15 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.05 Other | | 0.1617 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 248 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576941 -3023.7447 -3023.7447 -5370.0711 -1095.5705 665.13119 -15679.774 -3023.7447 0 1577000 -3023.7994 -3023.7994 -75.865396 82.7267 -34.486954 -275.83593 -3023.7994 0 1577100 -3023.8016 -3023.8016 -102.45754 -41.55816 -305.42431 39.609869 -3023.8016 0 1577200 -3023.8016 -3023.8016 21.091439 38.193673 10.580491 14.500153 -3023.8016 0 1577300 -3023.8016 -3023.8016 -29.109088 -38.109818 -23.335158 -25.882288 -3023.8016 0 1577400 -3023.8016 -3023.8016 8.617944 6.2687381 14.359005 5.2260893 -3023.8016 0 1577500 -3023.8016 -3023.8016 -0.02505197 -0.10355344 0.24199295 -0.21359542 -3023.8016 0 1577591 -3023.8016 -3023.8016 -0.0041750209 -0.006725297 -0.0032330808 -0.0025666848 -3023.8016 0 Loop time of 1.16639 on 1 procs for 650 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 = -3023.74471431 -3023.80163396 -3023.80163396 Force two-norm initial, final = 15.6174 1.39772e-05 Force max component initial, final = 14.8885 6.38426e-06 Final line search alpha, max atom move = 1 6.38426e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82203 | 0.82203 | 0.82203 | 0.0 | 70.48 Neigh | 0.19549 | 0.19549 | 0.19549 | 0.0 | 16.76 Comm | 0.046209 | 0.046209 | 0.046209 | 0.0 | 3.96 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.1019 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577591 -3022.1416 -3022.1416 8720.1466 -3505.0381 3686.9269 25978.551 -3022.1416 0 1577600 -3022.2418 -3022.2418 -2550.1806 13051.873 -7925.2511 -12777.164 -3022.2418 0 1577700 -3022.2735 -3022.2735 -313.42514 -1512.0731 841.66028 -269.86256 -3022.2735 0 1577800 -3022.2739 -3022.2739 -22.997026 -14.431758 -13.285126 -41.274194 -3022.2739 0 1577900 -3022.274 -3022.274 16.572804 34.958298 -3.3160014 18.076114 -3022.274 0 1578000 -3022.274 -3022.274 -1.057746 3.9596939 -5.2671935 -1.8657383 -3022.274 0 1578080 -3022.274 -3022.274 -0.3152 0.23696083 -0.7340497 -0.44851114 -3022.274 0 Loop time of 1.01714 on 1 procs for 489 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 = -3022.14160008 -3022.27397057 -3022.27397057 Force two-norm initial, final = 26.2556 0.00105715 Force max component initial, final = 24.661 0.000697035 Final line search alpha, max atom move = 1 0.000697035 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62185 | 0.62185 | 0.62185 | 0.0 | 61.14 Neigh | 0.26997 | 0.26997 | 0.26997 | 0.0 | 26.54 Comm | 0.044066 | 0.044066 | 0.044066 | 0.0 | 4.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.08057 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 249 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578080 -3020.731 -3020.731 8407.6615 -3036.6057 3280.3364 24979.254 -3020.731 0 1578100 -3020.8355 -3020.8355 -879.83658 -134.69589 -2189.8226 -314.99121 -3020.8355 0 1578200 -3020.8487 -3020.8487 -148.22702 -303.00548 29.227538 -170.90313 -3020.8487 0 1578300 -3020.8494 -3020.8494 -36.323474 -6.3793445 -113.85275 11.261673 -3020.8494 0 1578400 -3020.8494 -3020.8494 5.5052662 0.59543675 12.215831 3.7045309 -3020.8494 0 1578500 -3020.8494 -3020.8494 -5.9002273 -6.7347856 -5.1940601 -5.7718361 -3020.8494 0 1578600 -3020.8494 -3020.8494 1.0117601 1.2044274 -1.1410653 2.9719183 -3020.8494 0 1578643 -3020.8494 -3020.8494 -1.3245099 -2.6522999 -1.1074954 -0.21373428 -3020.8494 0 Loop time of 1.12016 on 1 procs for 563 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 = -3020.73096674 -3020.84940925 -3020.84940925 Force two-norm initial, final = 25.1318 0.00275325 Force max component initial, final = 23.7213 0.00251991 Final line search alpha, max atom move = 1 0.00251991 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70295 | 0.70295 | 0.70295 | 0.0 | 62.75 Neigh | 0.27998 | 0.27998 | 0.27998 | 0.0 | 24.99 Comm | 0.04801 | 0.04801 | 0.04801 | 0.0 | 4.29 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.05 Other | | 0.08848 | | | 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: 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 = 255 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 : 1578643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578643 -3019.5136 -3019.5136 7175.604 -2863.8374 2724.9181 21665.731 -3019.5136 0 1578700 -3019.6005 -3019.6005 -312.3551 -510.26163 -107.25247 -319.55119 -3019.6005 0 1578800 -3019.6044 -3019.6044 -51.034992 69.201783 -140.88529 -81.42147 -3019.6044 0 1578900 -3019.6045 -3019.6045 30.295065 -1.355277 55.703659 36.536813 -3019.6045 0 1579000 -3019.6045 -3019.6045 -0.31805005 -0.68587724 -0.27200249 0.0037295695 -3019.6045 0 1579100 -3019.6045 -3019.6045 4.3614085 -3.7077751 4.5120741 12.279927 -3019.6045 0 1579200 -3019.6045 -3019.6045 0.038923427 0.33406973 0.15323207 -0.37053152 -3019.6045 0 1579300 -3019.6045 -3019.6045 -0.041899382 -0.22894786 0.033268686 0.069981031 -3019.6045 0 1579400 -3019.6045 -3019.6045 -0.013724721 -0.003855326 -0.026903871 -0.010414965 -3019.6045 0 1579500 -3019.6045 -3019.6045 1.5660072e-05 0.00010427442 4.8236085e-05 -0.00010553029 -3019.6045 0 1579600 -3019.6045 -3019.6045 -1.8112579e-06 -2.2133633e-06 -1.9375735e-06 -1.282837e-06 -3019.6045 0 1579700 -3019.6045 -3019.6045 4.6443762e-08 -5.1281971e-08 3.2830844e-08 1.5778241e-07 -3019.6045 0 1579741 -3019.6045 -3019.6045 -7.4501474e-08 -8.9648195e-08 -7.5029267e-08 -5.8826961e-08 -3019.6045 0 Loop time of 1.87182 on 1 procs for 1098 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 = -3019.51362112 -3019.60448318 -3019.60448318 Force two-norm initial, final = 21.8242 1.95133e-10 Force max component initial, final = 20.5824 8.51993e-11 Final line search alpha, max atom move = 1 8.51993e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 73.03 Neigh | 0.26126 | 0.26126 | 0.26126 | 0.0 | 13.96 Comm | 0.073737 | 0.073737 | 0.073737 | 0.0 | 3.94 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.06 Other | | 0.1685 | | | 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: 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 = 239 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 : 1579741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579741 -3018.5173 -3018.5173 6002.4989 -2173.8333 2224.9455 17956.385 -3018.5173 0 1579800 -3018.5772 -3018.5772 -526.95552 -440.85705 -494.82723 -645.18229 -3018.5772 0 1579900 -3018.5799 -3018.5799 31.387528 96.097328 -37.906584 35.97184 -3018.5799 0 1580000 -3018.5799 -3018.5799 -6.1075163 -15.176811 -12.952882 9.8071442 -3018.5799 0 1580100 -3018.5799 -3018.5799 2.2939624 -15.953279 11.401973 11.433194 -3018.5799 0 1580200 -3018.5799 -3018.5799 -0.96874388 -0.80935703 -0.95374549 -1.1431291 -3018.5799 0 1580300 -3018.5799 -3018.5799 0.85808304 1.1158624 1.1695645 0.2888222 -3018.5799 0 1580400 -3018.5799 -3018.5799 0.41492895 0.94392853 -0.053182579 0.3540409 -3018.5799 0 1580500 -3018.5799 -3018.5799 -0.017411014 -0.029170314 -0.0016119624 -0.021450765 -3018.5799 0 1580600 -3018.5799 -3018.5799 0.00014082182 7.5050082e-05 0.00021174022 0.00013567517 -3018.5799 0 1580700 -3018.5799 -3018.5799 1.9262487e-06 3.5860012e-06 6.2108728e-07 1.5716577e-06 -3018.5799 0 1580786 -3018.5799 -3018.5799 -6.0602693e-08 -6.8157276e-08 -9.463689e-08 -1.9013912e-08 -3018.5799 0 Loop time of 1.77235 on 1 procs for 1045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.51731298 -3018.57989544 -3018.57989544 Force two-norm initial, final = 18.0522 1.29312e-10 Force max component initial, final = 17.0641 8.9957e-11 Final line search alpha, max atom move = 1 8.9957e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3137 | 1.3137 | 1.3137 | 0.0 | 74.12 Neigh | 0.22297 | 0.22297 | 0.22297 | 0.0 | 12.58 Comm | 0.070544 | 0.070544 | 0.070544 | 0.0 | 3.98 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.06 Other | | 0.1638 | | | 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: 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 = 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 : 1580786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580786 -3017.754 -3017.754 4539.5883 -1808.2946 1648.1844 13778.875 -3017.754 0 1580800 -3017.784 -3017.784 -593.77797 564.36759 -1192.5636 -1153.1379 -3017.784 0 1580900 -3017.791 -3017.791 257.24121 465.62341 163.80869 142.29155 -3017.791 0 1581000 -3017.7912 -3017.7912 -10.256387 -28.312213 4.9882976 -7.4452459 -3017.7912 0 1581100 -3017.7912 -3017.7912 -1.3579631 1.8598099 -6.7877122 0.85401314 -3017.7912 0 1581200 -3017.7912 -3017.7912 0.48688948 -1.2778459 1.534201 1.2043134 -3017.7912 0 1581300 -3017.7912 -3017.7912 -0.024861774 0.49001015 0.18369692 -0.74829239 -3017.7912 0 1581400 -3017.7912 -3017.7912 0.42732626 0.25906058 0.65112867 0.37178954 -3017.7912 0 1581500 -3017.7912 -3017.7912 3.8615777e-06 7.3367075e-05 5.3435861e-05 -0.0001152182 -3017.7912 0 1581575 -3017.7912 -3017.7912 3.8901427e-08 5.7118406e-08 4.4429197e-09 5.5142954e-08 -3017.7912 0 Loop time of 1.36525 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.75397614 -3017.79122951 -3017.79122951 Force two-norm initial, final = 13.859 2.6203e-10 Force max component initial, final = 13.0979 5.56422e-11 Final line search alpha, max atom move = 1 5.56422e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96819 | 0.96819 | 0.96819 | 0.0 | 70.92 Neigh | 0.21883 | 0.21883 | 0.21883 | 0.0 | 16.03 Comm | 0.055803 | 0.055803 | 0.055803 | 0.0 | 4.09 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1214 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 213 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581575 -3017.2274 -3017.2274 3122.2683 -1360.295 1151.8023 9575.2977 -3017.2274 0 1581600 -3017.2438 -3017.2438 -59.825133 435.76981 -844.38662 229.14141 -3017.2438 0 1581700 -3017.2454 -3017.2454 -269.03866 -235.38087 -424.93817 -146.79694 -3017.2454 0 1581800 -3017.2454 -3017.2454 -9.9466151 -46.904945 31.820487 -14.755387 -3017.2454 0 1581900 -3017.2455 -3017.2455 -2.1884213 -2.4499404 2.1123349 -6.2276583 -3017.2455 0 1582000 -3017.2455 -3017.2455 -0.18011732 -0.78705979 -0.23114954 0.47785737 -3017.2455 0 1582099 -3017.2455 -3017.2455 -0.30751171 0.19972887 -0.3388177 -0.78344631 -3017.2455 0 Loop time of 1.16613 on 1 procs for 524 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 = -3017.22744194 -3017.24545246 -3017.24545246 Force two-norm initial, final = 9.63667 0.000856456 Force max component initial, final = 9.10406 0.000744885 Final line search alpha, max atom move = 1 0.000744885 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72702 | 0.72702 | 0.72702 | 0.0 | 62.34 Neigh | 0.31368 | 0.31368 | 0.31368 | 0.0 | 26.90 Comm | 0.043288 | 0.043288 | 0.043288 | 0.0 | 3.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.05 Other | | 0.08146 | | | 6.99 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: 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 = 221 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 : 1582099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582099 -3016.9388 -3016.9388 1918.1217 -502.63152 707.2128 5549.7839 -3016.9388 0 1582100 -3016.9391 -3016.9391 -1201.6763 -1562.4735 -1228.2408 -814.31444 -3016.9391 0 1582200 -3016.9445 -3016.9445 -54.874559 -75.765671 30.994203 -119.85221 -3016.9445 0 1582300 -3016.9445 -3016.9445 -7.5397321 -9.7684083 -5.8206603 -7.0301277 -3016.9445 0 1582400 -3016.9445 -3016.9445 -3.7515598 -9.0861835 -11.268184 9.099688 -3016.9445 0 1582500 -3016.9445 -3016.9445 0.18852328 0.44502408 1.2305937 -1.1100479 -3016.9445 0 1582600 -3016.9445 -3016.9445 0.015659578 -0.0073578551 0.010503485 0.043833104 -3016.9445 0 1582700 -3016.9445 -3016.9445 -0.0028119058 -0.002990132 -0.0034582822 -0.0019873033 -3016.9445 0 1582800 -3016.9445 -3016.9445 0.0015077001 0.0012966428 0.0019990645 0.0012273929 -3016.9445 0 1582900 -3016.9445 -3016.9445 1.7142214e-07 7.9484439e-08 4.2709274e-07 7.689253e-09 -3016.9445 0 1582922 -3016.9445 -3016.9445 -1.2022465e-07 -2.2816987e-07 1.3212864e-07 -2.6463273e-07 -3016.9445 0 Loop time of 1.43141 on 1 procs for 823 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 = -3016.93876268 -3016.94450112 -3016.94450112 Force two-norm initial, final = 5.54042 4.13569e-10 Force max component initial, final = 5.27747 2.51648e-10 Final line search alpha, max atom move = 1 2.51648e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0862 | 1.0862 | 1.0862 | 0.0 | 75.88 Neigh | 0.15227 | 0.15227 | 0.15227 | 0.0 | 10.64 Comm | 0.064983 | 0.064983 | 0.064983 | 0.0 | 4.54 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.1269 | | | 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: 59751 ave 59751 max 59751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59751 Ave neighs/atom = 515.095 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582922 -3016.8869 -3016.8869 226.73281 -240.52935 29.682362 891.04543 -3016.8869 0 1583000 -3016.8871 -3016.8871 -6.2461442 -1.6115818 -15.109784 -2.0170673 -3016.8871 0 1583100 -3016.8871 -3016.8871 -0.36548711 -0.63314178 -0.54391872 0.080599161 -3016.8871 0 1583197 -3016.8871 -3016.8871 -0.34184559 0.091556734 -0.782671 -0.33442252 -3016.8871 0 Loop time of 0.496063 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.88689557 -3016.88708818 -3016.88708818 Force two-norm initial, final = 0.921326 0.00112836 Force max component initial, final = 0.847405 0.000744348 Final line search alpha, max atom move = 1 0.000744348 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35579 | 0.35579 | 0.35579 | 0.0 | 71.72 Neigh | 0.075698 | 0.075698 | 0.075698 | 0.0 | 15.26 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 4.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.06 Other | | 0.04435 | | | 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: 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 = 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 : 1583197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583197 -3017.0713 -3017.0713 -1069.7326 384.49647 -383.81497 -3209.8792 -3017.0713 0 1583200 -3017.0716 -3017.0716 317.04745 -2074.9837 -14.429929 3040.556 -3017.0716 0 1583300 -3017.0733 -3017.0733 -20.206783 55.082427 -30.673904 -85.028872 -3017.0733 0 1583400 -3017.0733 -3017.0733 -6.4138857 -3.3464853 -1.7169539 -14.178218 -3017.0733 0 1583500 -3017.0733 -3017.0733 2.3980459 2.3382238 2.5988191 2.257095 -3017.0733 0 1583600 -3017.0733 -3017.0733 -0.11165551 -0.048268173 -0.2041126 -0.08258575 -3017.0733 0 1583700 -3017.0733 -3017.0733 0.0019543713 -0.026035946 0.0043987728 0.027500287 -3017.0733 0 1583800 -3017.0733 -3017.0733 0.00030672536 0.0042606053 -0.0017435457 -0.0015968835 -3017.0733 0 1583900 -3017.0733 -3017.0733 0.0024320374 0.00060525506 0.0039229845 0.0027678726 -3017.0733 0 1583938 -3017.0733 -3017.0733 2.1452948e-06 0.00011313049 9.2992858e-05 -0.00019968746 -3017.0733 0 Loop time of 1.266 on 1 procs for 741 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 = -3017.07130141 -3017.07334611 -3017.07334611 Force two-norm initial, final = 3.2143 2.64833e-07 Force max component initial, final = 3.05271 1.8991e-07 Final line search alpha, max atom move = 1 1.8991e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93085 | 0.93085 | 0.93085 | 0.0 | 73.53 Neigh | 0.17666 | 0.17666 | 0.17666 | 0.0 | 13.95 Comm | 0.048548 | 0.048548 | 0.048548 | 0.0 | 3.83 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.109 | | | 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: 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 = 158 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583938 -3017.4927 -3017.4927 -2352.6309 1098.1931 -849.93607 -7306.1496 -3017.4927 0 1584000 -3017.5032 -3017.5032 53.724666 -40.384299 84.142768 117.41553 -3017.5032 0 1584100 -3017.5035 -3017.5035 -9.9272057 -0.086683655 -41.393573 11.69864 -3017.5035 0 1584200 -3017.5035 -3017.5035 7.0858833 8.89161 7.2897834 5.0762564 -3017.5035 0 1584300 -3017.5035 -3017.5035 0.11284332 0.8861296 -0.39835207 -0.14924757 -3017.5035 0 1584400 -3017.5035 -3017.5035 0.0095777196 0.1273033 -0.00444186 -0.094128281 -3017.5035 0 1584500 -3017.5035 -3017.5035 -0.15996635 -0.2400714 -0.032755529 -0.2070721 -3017.5035 0 1584600 -3017.5035 -3017.5035 -0.028968328 0.010811893 -0.11976119 0.022044308 -3017.5035 0 1584700 -3017.5035 -3017.5035 -0.026601636 0.015192172 -0.061122597 -0.033874484 -3017.5035 0 1584800 -3017.5035 -3017.5035 0.00083411084 0.002792554 0.0012161575 -0.001506379 -3017.5035 0 1584900 -3017.5035 -3017.5035 1.0238064e-05 9.4488338e-07 1.5992047e-05 1.3777262e-05 -3017.5035 0 1585000 -3017.5035 -3017.5035 3.5240785e-08 -5.7171858e-08 -1.5217563e-07 3.1506984e-07 -3017.5035 0 1585100 -3017.5035 -3017.5035 -1.3808116e-07 9.8154494e-08 -3.0032154e-07 -2.1207644e-07 -3017.5035 0 1585129 -3017.5035 -3017.5035 -2.4861146e-08 6.3364295e-09 -5.1705165e-08 -2.9214702e-08 -3017.5035 0 Loop time of 1.943 on 1 procs for 1191 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 = -3017.49272567 -3017.50351102 -3017.50351102 Force two-norm initial, final = 7.34268 7.11483e-11 Force max component initial, final = 6.94803 4.91653e-11 Final line search alpha, max atom move = 1 4.91653e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.522 | 1.522 | 1.522 | 0.0 | 78.33 Neigh | 0.15931 | 0.15931 | 0.15931 | 0.0 | 8.20 Comm | 0.073544 | 0.073544 | 0.073544 | 0.0 | 3.79 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.06 Other | | 0.1867 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585129 -3018.1509 -3018.1509 -3587.8552 1407.7854 -1271.875 -10899.476 -3018.1509 0 1585200 -3018.176 -3018.176 -102.53149 141.33983 -300.39605 -148.53826 -3018.176 0 1585300 -3018.1766 -3018.1766 -8.2671033 29.177764 -9.2793661 -44.699707 -3018.1766 0 1585400 -3018.1766 -3018.1766 0.84412083 4.5396479 -4.6983415 2.6910562 -3018.1766 0 1585500 -3018.1766 -3018.1766 -2.0900092 -2.376434 -4.666746 0.77315248 -3018.1766 0 1585600 -3018.1766 -3018.1766 -0.73819328 -1.1389624 -1.7768093 0.70119188 -3018.1766 0 1585700 -3018.1766 -3018.1766 0.1706138 0.1519589 0.053105718 0.30677679 -3018.1766 0 1585719 -3018.1766 -3018.1766 -0.16585607 -0.46307344 0.243722 -0.27821677 -3018.1766 0 Loop time of 1.10148 on 1 procs for 590 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 = -3018.15089275 -3018.17659238 -3018.17659238 Force two-norm initial, final = 10.9522 0.000696936 Force max component initial, final = 10.3639 0.000440227 Final line search alpha, max atom move = 1 0.000440227 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79113 | 0.79113 | 0.79113 | 0.0 | 71.82 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 15.04 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 3.94 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.1005 | | | 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: 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 = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585719 -3019.0431 -3019.0431 -4807.4982 1778.5865 -1724.9055 -14476.176 -3019.0431 0 1585800 -3019.089 -3019.089 -279.22818 -233.81609 -98.738119 -505.13033 -3019.089 0 1585900 -3019.0895 -3019.0895 -9.8067982 -3.4153479 -5.6407035 -20.364343 -3019.0895 0 1586000 -3019.0895 -3019.0895 6.8489491 8.3522122 40.660398 -28.465763 -3019.0895 0 1586100 -3019.0895 -3019.0895 1.9268841 -1.1512953 2.3459304 4.5860173 -3019.0895 0 1586200 -3019.0895 -3019.0895 -3.1501711 -3.5164251 -1.7846834 -4.149405 -3019.0895 0 1586300 -3019.0895 -3019.0895 -0.00033571598 0.026165349 -0.029545723 0.002373226 -3019.0895 0 1586377 -3019.0895 -3019.0895 -0.071631152 -0.19745407 0.0029280437 -0.020367433 -3019.0895 0 Loop time of 1.34365 on 1 procs for 658 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 = -3019.04307248 -3019.08952148 -3019.08952148 Force two-norm initial, final = 14.544 0.000189692 Force max component initial, final = 13.7623 0.000187663 Final line search alpha, max atom move = 1 0.000187663 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95568 | 0.95568 | 0.95568 | 0.0 | 71.13 Neigh | 0.23542 | 0.23542 | 0.23542 | 0.0 | 17.52 Comm | 0.049597 | 0.049597 | 0.049597 | 0.0 | 3.69 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.1021 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1586377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586377 -3020.1622 -3020.1622 -5822.3518 2218.734 -2085.4535 -17600.336 -3020.1622 0 1586400 -3020.2246 -3020.2246 569.96536 197.29213 1200.8048 311.79914 -3020.2246 0 1586500 -3020.2326 -3020.2326 -56.562673 441.33373 -868.8727 257.85095 -3020.2326 0 1586600 -3020.2327 -3020.2327 -18.6225 -24.308963 11.059426 -42.617963 -3020.2327 0 1586700 -3020.2328 -3020.2328 -7.1793682 -11.750826 5.1861381 -14.973417 -3020.2328 0 1586800 -3020.2328 -3020.2328 -6.0826763 -0.52124221 -6.1481933 -11.578593 -3020.2328 0 1586900 -3020.2328 -3020.2328 0.076102369 0.071274341 -0.18685024 0.343883 -3020.2328 0 1587000 -3020.2328 -3020.2328 -0.061564243 0.29722929 -0.29388544 -0.18803657 -3020.2328 0 1587100 -3020.2328 -3020.2328 -0.12565379 -0.11626916 -0.095449202 -0.16524301 -3020.2328 0 1587200 -3020.2328 -3020.2328 0.0003352724 0.00048078896 0.00021022418 0.00031480407 -3020.2328 0 1587300 -3020.2328 -3020.2328 1.5543442e-05 2.4672423e-05 1.6299589e-05 5.6583135e-06 -3020.2328 0 1587400 -3020.2328 -3020.2328 -1.4742411e-07 -1.9216017e-07 -3.7637275e-07 1.262606e-07 -3020.2328 0 1587442 -3020.2328 -3020.2328 1.9301835e-07 6.4023994e-08 8.7284718e-07 -3.5781613e-07 -3020.2328 0 Loop time of 2.35521 on 1 procs for 1065 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 = -3020.16220939 -3020.23276078 -3020.23276078 Force two-norm initial, final = 17.6996 9.0145e-10 Force max component initial, final = 16.7282 8.2937e-10 Final line search alpha, max atom move = 1 8.2937e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7097 | 1.7097 | 1.7097 | 0.0 | 72.59 Neigh | 0.34234 | 0.34234 | 0.34234 | 0.0 | 14.54 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 4.52 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.05 Other | | 0.1952 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1587442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587442 -3021.4835 -3021.4835 -6707.8392 2661.665 -2472.4888 -20312.694 -3021.4835 0 1587500 -3021.5752 -3021.5752 432.04405 2592.5009 -240.96548 -1055.4033 -3021.5752 0 1587600 -3021.5789 -3021.5789 41.29065 68.310572 40.697804 14.863575 -3021.5789 0 1587700 -3021.579 -3021.579 22.081339 25.349337 32.249732 8.6449462 -3021.579 0 1587800 -3021.579 -3021.579 -0.93868148 1.3832813 -0.21180104 -3.9875247 -3021.579 0 1587900 -3021.579 -3021.579 -2.5645194 -4.0483227 -0.81466925 -2.8305661 -3021.579 0 1588000 -3021.579 -3021.579 -2.0698592 -4.0108573 1.3415952 -3.5403154 -3021.579 0 1588100 -3021.579 -3021.579 -0.035882799 -0.067150903 -0.014710334 -0.02578716 -3021.579 0 1588200 -3021.579 -3021.579 0.00015658519 0.00043729517 0.00025730539 -0.00022484499 -3021.579 0 1588300 -3021.579 -3021.579 -2.2984757e-07 -7.3967455e-08 -3.5579239e-07 -2.5978286e-07 -3021.579 0 Loop time of 1.98406 on 1 procs for 858 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 = -3021.48354565 -3021.57901566 -3021.57901566 Force two-norm initial, final = 20.4465 4.71927e-10 Force max component initial, final = 19.3002 3.37957e-10 Final line search alpha, max atom move = 1 3.37957e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 71.14 Neigh | 0.32578 | 0.32578 | 0.32578 | 0.0 | 16.42 Comm | 0.08948 | 0.08948 | 0.08948 | 0.0 | 4.51 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.1561 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 274 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 : 1588300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588300 -3022.956 -3022.956 -7493.6687 2789.1989 -2962.2531 -22307.952 -3022.956 0 1588400 -3023.0707 -3023.0707 -259.75628 -4.1138909 -262.53847 -512.6165 -3023.0707 0 1588500 -3023.0716 -3023.0716 -25.139694 -8.1539832 4.683651 -71.948749 -3023.0716 0 1588600 -3023.0717 -3023.0717 9.904266 28.357333 -10.765353 12.120818 -3023.0717 0 1588657 -3023.0717 -3023.0717 -1.5821649 -1.7817565 -0.67358916 -2.2911491 -3023.0717 0 Loop time of 1.14033 on 1 procs for 357 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 = -3022.95602494 -3023.07166662 -3023.07166662 Force two-norm initial, final = 22.4559 0.00391926 Force max component initial, final = 21.1887 0.0021763 Final line search alpha, max atom move = 1 0.0021763 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63202 | 0.63202 | 0.63202 | 0.0 | 55.42 Neigh | 0.31965 | 0.31965 | 0.31965 | 0.0 | 28.03 Comm | 0.053687 | 0.053687 | 0.053687 | 0.0 | 4.71 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.03 Other | | 0.1345 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 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 : 1588657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588657 -3024.4849 -3024.4849 -7494.4251 2993.2316 -3227.7144 -22248.792 -3024.4849 0 1588700 -3024.5986 -3024.5986 152.29253 253.20203 30.349602 173.32597 -3024.5986 0 1588800 -3024.6035 -3024.6035 39.366383 192.77675 -286.56726 211.88966 -3024.6035 0 1588900 -3024.6036 -3024.6036 -14.998307 18.93356 -75.532407 11.603926 -3024.6036 0 1589000 -3024.6036 -3024.6036 -2.9088456 -1.6929078 -4.379664 -2.6539651 -3024.6036 0 1589100 -3024.6037 -3024.6037 -0.18504384 -2.6488032 0.81023561 1.283436 -3024.6037 0 1589200 -3024.6037 -3024.6037 -0.53476268 0.081276428 -0.64360551 -1.041959 -3024.6037 0 1589300 -3024.6037 -3024.6037 -0.014195099 0.009698112 -0.073401715 0.021118307 -3024.6037 0 1589400 -3024.6037 -3024.6037 0.00017721676 0.0001226845 0.00017061408 0.0002383517 -3024.6037 0 1589429 -3024.6037 -3024.6037 2.7913651e-06 6.636852e-06 1.7287571e-06 8.4861752e-09 -3024.6037 0 Loop time of 2.08464 on 1 procs for 772 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 = -3024.48492175 -3024.60365153 -3024.60365153 Force two-norm initial, final = 22.4851 7.44734e-09 Force max component initial, final = 21.1244 6.29823e-09 Final line search alpha, max atom move = 1 6.29823e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 68.27 Neigh | 0.42164 | 0.42164 | 0.42164 | 0.0 | 20.23 Comm | 0.062186 | 0.062186 | 0.062186 | 0.0 | 2.98 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.04 Other | | 0.1766 | | | 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: 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 = 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 : 1589429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589429 -3025.8984 -3025.8984 -6783.7845 3016.7269 -3293.279 -20074.801 -3025.8984 0 1589500 -3025.9953 -3025.9953 638.92532 700.78242 -149.48165 1365.4752 -3025.9953 0 1589600 -3025.9964 -3025.9964 30.543551 67.581705 -27.325795 51.374742 -3025.9964 0 1589700 -3025.9964 -3025.9964 21.523791 39.727765 25.024406 -0.18079748 -3025.9964 0 1589800 -3025.9964 -3025.9964 -0.064216548 -0.89471355 -6.604666 7.3067299 -3025.9964 0 1589900 -3025.9964 -3025.9964 0.16870903 0.95894949 -1.1713998 0.71857737 -3025.9964 0 1590000 -3025.9964 -3025.9964 0.041861747 -0.040342825 0.011106321 0.15482174 -3025.9964 0 1590100 -3025.9964 -3025.9964 -0.0024164127 -0.0015672983 -0.0014230439 -0.0042588958 -3025.9964 0 1590200 -3025.9964 -3025.9964 -8.5303784e-06 -6.1449491e-05 -3.7182147e-05 7.3040502e-05 -3025.9964 0 1590281 -3025.9964 -3025.9964 1.1291125e-06 -1.0126813e-05 9.7983996e-06 3.7157509e-06 -3025.9964 0 Loop time of 1.57916 on 1 procs for 852 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 = -3025.89840991 -3025.99643483 -3025.99643483 Force two-norm initial, final = 20.3922 1.38655e-08 Force max component initial, final = 19.0532 9.60676e-09 Final line search alpha, max atom move = 1 9.60676e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 74.37 Neigh | 0.1912 | 0.1912 | 0.1912 | 0.0 | 12.11 Comm | 0.060479 | 0.060479 | 0.060479 | 0.0 | 3.83 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.152 | | | 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: 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 = 180 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590281 -3026.9547 -3026.9547 -5031.6014 2781.7334 -3158.3257 -14718.212 -3026.9547 0 1590300 -3027 -3027 -110.93021 -570.10817 161.99721 75.320329 -3027 0 1590400 -3027.0067 -3027.0067 21.821863 -265.60584 703.2964 -372.22497 -3027.0067 0 1590500 -3027.0069 -3027.0069 -12.949584 -8.19831 -19.050183 -11.600258 -3027.0069 0 1590600 -3027.0069 -3027.0069 -1.4035992 9.2476065 3.5955126 -17.053917 -3027.0069 0 1590700 -3027.0069 -3027.0069 -11.436798 -10.781113 -12.399661 -11.12962 -3027.0069 0 1590800 -3027.0069 -3027.0069 -5.7425052 -1.9931638 -7.6396616 -7.5946903 -3027.0069 0 1590900 -3027.0069 -3027.0069 0.090047217 0.014267357 0.098772913 0.15710138 -3027.0069 0 1590949 -3027.0069 -3027.0069 -0.055875837 -0.11491619 -0.047978407 -0.0047329117 -3027.0069 0 Loop time of 1.49264 on 1 procs for 668 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 = -3026.95468231 -3027.00693131 -3027.00693131 Force two-norm initial, final = 15.1657 0.000156567 Force max component initial, final = 13.9646 0.000108991 Final line search alpha, max atom move = 1 0.000108991 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95529 | 0.95529 | 0.95529 | 0.0 | 64.00 Neigh | 0.34661 | 0.34661 | 0.34661 | 0.0 | 23.22 Comm | 0.054611 | 0.054611 | 0.054611 | 0.0 | 3.66 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.1352 | | | 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: 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 = 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 : 1590949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590949 -3027.3708 -3027.3708 -1812.0413 2569.7502 -2488.5345 -5517.3397 -3027.3708 0 1591000 -3027.3781 -3027.3781 -136.55072 -84.80965 -377.47724 52.634743 -3027.3781 0 1591100 -3027.3783 -3027.3783 -17.961776 5.9262485 -7.0526654 -52.758912 -3027.3783 0 1591200 -3027.3783 -3027.3783 2.6479053 1.4774641 -1.2504075 7.7166594 -3027.3783 0 1591300 -3027.3783 -3027.3783 0.29205411 0.49340616 0.26462747 0.11812869 -3027.3783 0 1591400 -3027.3783 -3027.3783 -0.076091541 -0.090914792 -0.074910586 -0.062449245 -3027.3783 0 1591500 -3027.3783 -3027.3783 0.00074319003 -0.0013634033 0.00068810559 0.0029048678 -3027.3783 0 1591600 -3027.3783 -3027.3783 3.4290011e-06 2.9499862e-05 -7.2461605e-06 -1.1966699e-05 -3027.3783 0 1591700 -3027.3783 -3027.3783 -2.8842231e-07 2.296197e-08 8.6688332e-07 -1.7551122e-06 -3027.3783 0 1591800 -3027.3783 -3027.3783 2.7076115e-07 2.5289263e-07 4.3624197e-07 1.2314885e-07 -3027.3783 0 1591809 -3027.3783 -3027.3783 -8.5404455e-08 3.7977863e-08 -1.3640136e-07 -1.5778987e-07 -3027.3783 0 Loop time of 1.67134 on 1 procs for 860 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 = -3027.37076334 -3027.37833047 -3027.37833047 Force two-norm initial, final = 6.45989 3.1057e-10 Force max component initial, final = 5.23364 1.49681e-10 Final line search alpha, max atom move = 1 1.49681e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2372 | 1.2372 | 1.2372 | 0.0 | 74.03 Neigh | 0.22439 | 0.22439 | 0.22439 | 0.0 | 13.43 Comm | 0.078182 | 0.078182 | 0.078182 | 0.0 | 4.68 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.1304 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 138 Dangerous builds = 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 : 1591809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591809 -3026.9576 -3026.9576 2215.9119 1880.0732 -1397.455 6165.1175 -3026.9576 0 1591900 -3026.9659 -3026.9659 27.064734 98.403141 -7.2723801 -9.93656 -3026.9659 0 1592000 -3026.966 -3026.966 -6.7708547 15.997627 -7.5447135 -28.765477 -3026.966 0 1592100 -3026.966 -3026.966 -0.032475535 -14.51369 10.380301 4.0359624 -3026.966 0 1592200 -3026.966 -3026.966 -0.36610456 -0.40887419 -0.47384715 -0.21559235 -3026.966 0 1592300 -3026.966 -3026.966 -0.02323374 -0.048367309 0.068685858 -0.090019769 -3026.966 0 1592400 -3026.966 -3026.966 -0.00072321668 0.01054652 -0.0087159705 -0.0040001997 -3026.966 0 1592500 -3026.966 -3026.966 -4.9818269e-05 -0.00038706486 0.00023380317 3.8068922e-06 -3026.966 0 1592591 -3026.966 -3026.966 -4.8093417e-08 -1.4603e-07 8.7752499e-08 -8.6002755e-08 -3026.966 0 Loop time of 1.39113 on 1 procs for 782 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 = -3026.95755474 -3026.96601992 -3026.96601992 Force two-norm initial, final = 6.52186 2.00345e-10 Force max component initial, final = 5.84765 1.3852e-10 Final line search alpha, max atom move = 1 1.3852e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 71.97 Neigh | 0.18273 | 0.18273 | 0.18273 | 0.0 | 13.14 Comm | 0.060807 | 0.060807 | 0.060807 | 0.0 | 4.37 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.1454 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 150 Dangerous builds = 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 : 1592591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592591 -3025.759 -3025.759 6268.6447 1001.425 -263.37488 18067.884 -3025.759 0 1592600 -3025.8119 -3025.8119 -2377.0515 -10436.221 -4410.7444 7715.8111 -3025.8119 0 1592700 -3025.8273 -3025.8273 -2812.4843 -4073.4849 -2868.7209 -1495.2472 -3025.8273 0 1592800 -3025.8276 -3025.8276 -33.270299 9.2231589 -89.25165 -19.782406 -3025.8276 0 1592900 -3025.8276 -3025.8276 -27.369031 -38.573506 -20.293306 -23.240282 -3025.8276 0 1593000 -3025.8276 -3025.8276 -0.59719022 -0.098815746 -1.3795286 -0.31322631 -3025.8276 0 1593100 -3025.8276 -3025.8276 1.0039282 2.0681761 1.0554279 -0.11181943 -3025.8276 0 1593200 -3025.8276 -3025.8276 0.33942618 0.43440033 0.024933236 0.55894498 -3025.8276 0 1593300 -3025.8276 -3025.8276 -0.062368067 -0.2849437 -0.12083582 0.21867532 -3025.8276 0 1593400 -3025.8276 -3025.8276 0.0098234162 0.031526995 0.0051815633 -0.0072383093 -3025.8276 0 1593499 -3025.8276 -3025.8276 0.0012194471 0.0014909289 -0.0042606203 0.0064280328 -3025.8276 0 Loop time of 2.75505 on 1 procs for 908 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 = -3025.758955 -3025.8276333 -3025.8276333 Force two-norm initial, final = 17.9953 8.50942e-06 Force max component initial, final = 17.1391 6.09721e-06 Final line search alpha, max atom move = 1 6.09721e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8311 | 1.8311 | 1.8311 | 0.0 | 66.46 Neigh | 0.52867 | 0.52867 | 0.52867 | 0.0 | 19.19 Comm | 0.13064 | 0.13064 | 0.13064 | 0.0 | 4.74 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.04 Other | | 0.2632 | | | 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 250 Dangerous builds = 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 : 1593499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593499 -3024.0436 -3024.0436 9342.9565 -67.339896 751.34172 27344.868 -3024.0436 0 1593500 -3024.0514 -3024.0514 -6129.5773 -7287.5541 -6796.8942 -4304.2835 -3024.0514 0 1593600 -3024.1912 -3024.1912 -36.784432 -83.538351 -84.104353 57.289407 -3024.1912 0 1593700 -3024.192 -3024.192 -24.624507 -15.567973 -18.571091 -39.734457 -3024.192 0 1593800 -3024.192 -3024.192 7.9145557 9.7272766 14.204449 -0.18805836 -3024.192 0 1593900 -3024.192 -3024.192 -1.3788184 -3.7863888 -2.8718584 2.5217919 -3024.192 0 1594000 -3024.192 -3024.192 1.7041729 5.1411785 -4.4003557 4.371696 -3024.192 0 1594100 -3024.192 -3024.192 1.1231914 1.726333 0.051853114 1.5913881 -3024.192 0 1594200 -3024.192 -3024.192 -0.13863687 0.15286751 -0.2696079 -0.29917021 -3024.192 0 1594300 -3024.192 -3024.192 -0.0058627317 -0.01797415 0.15222197 -0.15183602 -3024.192 0 1594400 -3024.192 -3024.192 -0.0080968898 -0.011555624 -0.012453949 -0.00028109705 -3024.192 0 1594500 -3024.192 -3024.192 0.024825946 0.0091978732 0.0043696204 0.060910345 -3024.192 0 1594600 -3024.192 -3024.192 0.00048849209 0.00045609729 0.00046369476 0.00054568422 -3024.192 0 1594700 -3024.192 -3024.192 -3.3971189e-07 -4.1191007e-06 8.5006903e-06 -5.4007253e-06 -3024.192 0 1594724 -3024.192 -3024.192 2.4269115e-07 6.2267087e-07 2.0385315e-07 -9.8450558e-08 -3024.192 0 Loop time of 2.55882 on 1 procs for 1225 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 = -3024.04364259 -3024.19197738 -3024.19197738 Force two-norm initial, final = 27.1794 6.90148e-10 Force max component initial, final = 25.9459 5.91113e-10 Final line search alpha, max atom move = 1 5.91113e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8791 | 1.8791 | 1.8791 | 0.0 | 73.44 Neigh | 0.32291 | 0.32291 | 0.32291 | 0.0 | 12.62 Comm | 0.10134 | 0.10134 | 0.10134 | 0.0 | 3.96 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.02 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.06 Other | | 0.2536 | | | 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: 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 = 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 : 1594724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594724 -3022.1288 -3022.1288 10781.799 -1071.4026 1296.1996 32120.6 -3022.1288 0 1594800 -3022.3237 -3022.3237 949.51045 1797.9809 528.06054 522.48989 -3022.3237 0 1594900 -3022.3276 -3022.3276 4.3177078 -2.2354818 4.0364291 11.152176 -3022.3276 0 1595000 -3022.3277 -3022.3277 -10.717733 7.8150451 -25.788261 -14.179984 -3022.3277 0 1595100 -3022.3277 -3022.3277 1.5882083 -0.61886527 -0.9434727 6.3269629 -3022.3277 0 1595200 -3022.3277 -3022.3277 2.7045743 5.191575 4.7975262 -1.8753783 -3022.3277 0 1595300 -3022.3277 -3022.3277 -0.10318331 0.51032383 -0.5706015 -0.24927226 -3022.3277 0 1595400 -3022.3277 -3022.3277 -0.34881581 -0.074175163 -0.81667237 -0.1555999 -3022.3277 0 1595500 -3022.3277 -3022.3277 -0.030023804 0.053547071 0.17054764 -0.31416613 -3022.3277 0 1595600 -3022.3277 -3022.3277 -2.1819093e-05 -0.0014841459 0.0020713979 -0.00065270934 -3022.3277 0 1595700 -3022.3277 -3022.3277 2.4340307e-05 1.1976788e-05 3.9914244e-05 2.1129888e-05 -3022.3277 0 1595800 -3022.3277 -3022.3277 4.6011355e-07 1.9820998e-07 6.9165996e-07 4.9047072e-07 -3022.3277 0 1595836 -3022.3277 -3022.3277 -4.7458782e-07 -5.4903443e-07 -3.5237498e-07 -5.2235405e-07 -3022.3277 0 Loop time of 2.37674 on 1 procs for 1112 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 = -3022.12884116 -3022.32768946 -3022.32768946 Force two-norm initial, final = 31.9521 8.82788e-10 Force max component initial, final = 30.4892 5.21455e-10 Final line search alpha, max atom move = 1 5.21455e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7675 | 1.7675 | 1.7675 | 0.0 | 74.37 Neigh | 0.285 | 0.285 | 0.285 | 0.0 | 11.99 Comm | 0.092314 | 0.092314 | 0.092314 | 0.0 | 3.88 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.06 Other | | 0.2302 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 204 Dangerous builds = 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 : 1595836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595836 -3020.2377 -3020.2377 11088.496 -1631.8526 1551.1311 33346.211 -3020.2377 0 1595900 -3020.441 -3020.441 -281.59351 -383.50193 -259.45262 -201.82598 -3020.441 0 1596000 -3020.4465 -3020.4465 79.350556 161.8159 136.33952 -60.103757 -3020.4465 0 1596100 -3020.4466 -3020.4466 18.339254 24.669075 14.537098 15.81159 -3020.4466 0 1596200 -3020.4466 -3020.4466 44.617526 84.454417 57.941821 -8.5436608 -3020.4466 0 1596300 -3020.4466 -3020.4466 -0.62273209 -0.25771239 -0.49656775 -1.1139161 -3020.4466 0 1596400 -3020.4466 -3020.4466 -0.063652804 -0.083953921 -0.026612454 -0.080392037 -3020.4466 0 1596500 -3020.4466 -3020.4466 0.090801849 0.057911153 0.15571417 0.058780221 -3020.4466 0 1596600 -3020.4466 -3020.4466 -1.6779212e-05 1.2349887e-05 -5.5932953e-05 -6.7545699e-06 -3020.4466 0 1596700 -3020.4466 -3020.4466 3.679082e-08 1.2282061e-08 5.8801506e-08 3.9288893e-08 -3020.4466 0 1596736 -3020.4466 -3020.4466 -2.9023978e-08 -5.7037741e-08 -2.4088666e-08 -5.9455274e-09 -3020.4466 0 Loop time of 2.47457 on 1 procs for 900 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 = -3020.23773919 -3020.44661601 -3020.44661601 Force two-norm initial, final = 33.1738 6.9955e-11 Force max component initial, final = 31.6669 5.41979e-11 Final line search alpha, max atom move = 1 5.41979e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7227 | 1.7227 | 1.7227 | 0.0 | 69.62 Neigh | 0.49715 | 0.49715 | 0.49715 | 0.0 | 20.09 Comm | 0.09327 | 0.09327 | 0.09327 | 0.0 | 3.77 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.04 Other | | 0.1603 | | | 6.48 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 198 Dangerous builds = 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 : 1596736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596736 -3018.497 -3018.497 10386.883 -2178.4012 1547.4554 31791.595 -3018.497 0 1596800 -3018.6779 -3018.6779 234.53866 135.3936 328.71071 239.51168 -3018.6779 0 1596900 -3018.6854 -3018.6854 182.91071 108.70892 -23.7725 463.79571 -3018.6854 0 1597000 -3018.6855 -3018.6855 9.4652917 0.9820373 43.353781 -15.939943 -3018.6855 0 1597100 -3018.6855 -3018.6855 -10.353775 -11.244521 27.81245 -47.629254 -3018.6855 0 1597200 -3018.6855 -3018.6855 -0.25779848 -0.37596298 -1.2534996 0.85606714 -3018.6855 0 1597300 -3018.6855 -3018.6855 -1.3862413 0.039474668 -1.0684199 -3.1297786 -3018.6855 0 1597400 -3018.6855 -3018.6855 -0.34321304 -0.7591309 0.88427832 -1.1547865 -3018.6855 0 1597500 -3018.6855 -3018.6855 0.00070815878 0.0013727317 0.00019039092 0.00056135367 -3018.6855 0 1597600 -3018.6855 -3018.6855 -1.179988e-06 1.057102e-06 3.3070303e-06 -7.9040961e-06 -3018.6855 0 1597700 -3018.6855 -3018.6855 -7.5895643e-08 -1.2247389e-07 1.0638867e-08 -1.1585191e-07 -3018.6855 0 1597712 -3018.6855 -3018.6855 1.7103888e-08 1.2083572e-08 1.4405514e-09 3.7787542e-08 -3018.6855 0 Loop time of 3.473 on 1 procs for 976 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 = -3018.49703618 -3018.68547875 -3018.68547875 Force two-norm initial, final = 31.6467 7.95305e-11 Force max component initial, final = 30.2052 3.59005e-11 Final line search alpha, max atom move = 1 3.59005e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5025 | 2.5025 | 2.5025 | 0.0 | 72.06 Neigh | 0.53958 | 0.53958 | 0.53958 | 0.0 | 15.54 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 2.95 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.03 Other | | 0.3273 | | | 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: 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 = 253 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597712 -3016.9695 -3016.9695 9357.9438 -2171.2221 1447.0752 28797.978 -3016.9695 0 1597800 -3017.1205 -3017.1205 -521.1162 -412.46655 -476.6296 -674.25246 -3017.1205 0 1597900 -3017.1224 -3017.1224 0.99673889 -3.0897413 -3.3123328 9.3922908 -3017.1224 0 1598000 -3017.1224 -3017.1224 64.819734 -16.676523 146.36972 64.766011 -3017.1224 0 1598100 -3017.1224 -3017.1224 0.69741807 -0.59301078 1.3716366 1.3136284 -3017.1224 0 1598200 -3017.1224 -3017.1224 -0.66807401 -0.78880846 -0.55615438 -0.65925918 -3017.1224 0 1598285 -3017.1224 -3017.1224 -0.1000821 -0.15415017 -0.09819536 -0.04790077 -3017.1224 0 Loop time of 2.11252 on 1 procs for 573 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 = -3016.96945203 -3017.12240862 -3017.12240862 Force two-norm initial, final = 28.6567 0.000181548 Force max component initial, final = 27.374 0.000146603 Final line search alpha, max atom move = 1 0.000146603 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4443 | 1.4443 | 1.4443 | 0.0 | 68.37 Neigh | 0.38534 | 0.38534 | 0.38534 | 0.0 | 18.24 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 4.85 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.03 Other | | 0.1797 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 185 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598285 -3015.6753 -3015.6753 8071.3421 -2095.8021 1367.783 24942.046 -3015.6753 0 1598300 -3015.7732 -3015.7732 -6809.7202 -4087.5758 -9199.8977 -7141.687 -3015.7732 0 1598400 -3015.7896 -3015.7896 71.575574 -27.932352 195.49687 47.162208 -3015.7896 0 1598500 -3015.7898 -3015.7898 -7.2318689 -4.8363616 -1.7098667 -15.149378 -3015.7898 0 1598600 -3015.7898 -3015.7898 -24.95765 -21.774295 -58.711296 5.612641 -3015.7898 0 1598700 -3015.7898 -3015.7898 -0.10295133 -0.64003622 -0.34762588 0.6788081 -3015.7898 0 1598800 -3015.7898 -3015.7898 -0.12711561 -0.74302501 1.0156877 -0.65400954 -3015.7898 0 1598900 -3015.7898 -3015.7898 0.1333905 0.023649166 -0.11482447 0.49134682 -3015.7898 0 1599000 -3015.7898 -3015.7898 0.0041717571 -0.0033764487 -0.010896597 0.026788316 -3015.7898 0 1599100 -3015.7898 -3015.7898 -8.6165368e-06 -0.00043501944 0.00039242946 1.6740363e-05 -3015.7898 0 1599200 -3015.7898 -3015.7898 -8.4192529e-08 -1.2180316e-06 8.5363672e-07 1.1181727e-07 -3015.7898 0 1599245 -3015.7898 -3015.7898 -9.0771859e-08 -7.5249766e-08 2.5659613e-07 -4.5366194e-07 -3015.7898 0 Loop time of 3.2946 on 1 procs for 960 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 = -3015.67533639 -3015.78979002 -3015.78979002 Force two-norm initial, final = 24.8211 1.09212e-09 Force max component initial, final = 23.7191 4.31413e-10 Final line search alpha, max atom move = 1 4.31413e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2987 | 2.2987 | 2.2987 | 0.0 | 69.77 Neigh | 0.41877 | 0.41877 | 0.41877 | 0.0 | 12.71 Comm | 0.16214 | 0.16214 | 0.16214 | 0.0 | 4.92 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.03 Other | | 0.4136 | | | 12.55 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: 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 = 199 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 : 1599245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599245 -3014.6189 -3014.6189 6520.2949 -1887.1969 1038.7224 20409.359 -3014.6189 0 1599300 -3014.6949 -3014.6949 -154.59323 61.739174 -442.91445 -82.60441 -3014.6949 0 1599400 -3014.6969 -3014.6969 -1159.7352 -1298.8648 -1855.9209 -324.41979 -3014.6969 0 1599500 -3014.697 -3014.697 -4.1801265 -0.20741181 -1.1182484 -11.214719 -3014.697 0 1599600 -3014.697 -3014.697 1.9569895 -7.7362559 8.7100367 4.8971877 -3014.697 0 1599700 -3014.697 -3014.697 1.8278783 -2.8363607 8.0266295 0.29336614 -3014.697 0 1599800 -3014.697 -3014.697 -0.14328931 -0.029953407 -0.34934354 -0.050570991 -3014.697 0 1599845 -3014.697 -3014.697 0.023085515 -0.017307145 0.056891148 0.029672542 -3014.697 0 Loop time of 1.70059 on 1 procs for 600 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 = -3014.61892954 -3014.69703839 -3014.69703839 Force two-norm initial, final = 20.3237 6.59837e-05 Force max component initial, final = 19.4162 5.41386e-05 Final line search alpha, max atom move = 1 5.41386e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2413 | 1.2413 | 1.2413 | 0.0 | 72.99 Neigh | 0.30765 | 0.30765 | 0.30765 | 0.0 | 18.09 Comm | 0.048453 | 0.048453 | 0.048453 | 0.0 | 2.85 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.04 Other | | 0.1024 | | | 6.02 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 = 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 : 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 -3013.7943 -3013.7943 5099.4085 -1497.9453 819.14574 15977.025 -3013.7943 0 1599900 -3013.841 -3013.841 -274.37064 -588.77988 129.70801 -364.04006 -3013.841 0 1600000 -3013.8427 -3013.8427 122.61766 130.3375 108.50271 129.01277 -3013.8427 0 1600100 -3013.8427 -3013.8427 1.5925124 15.057181 2.9918625 -13.271506 -3013.8427 0 1600200 -3013.8427 -3013.8427 -6.3369023 -9.1855848 -6.2402241 -3.584898 -3013.8427 0 1600300 -3013.8427 -3013.8427 2.0439094 -0.48072006 4.0743305 2.5381176 -3013.8427 0 1600397 -3013.8427 -3013.8427 -0.10756422 -0.071215024 -0.45683654 0.2053589 -3013.8427 0 Loop time of 2.11245 on 1 procs for 552 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 = -3013.79430646 -3013.84271388 -3013.84271388 Force two-norm initial, final = 15.9071 0.000509579 Force max component initial, final = 15.2045 0.000434851 Final line search alpha, max atom move = 1 0.000434851 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 66.74 Neigh | 0.38996 | 0.38996 | 0.38996 | 0.0 | 18.46 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 5.33 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.03 Other | | 0.1994 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 208 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600397 -3013.1974 -3013.1974 3579.1081 -1320.4606 536.30852 11521.476 -3013.1974 0 1600400 -3013.2011 -3013.2011 4138.412 1356.0525 321.08321 10738.1 -3013.2011 0 1600500 -3013.2228 -3013.2228 38.418034 51.264404 91.235317 -27.24562 -3013.2228 0 1600600 -3013.223 -3013.223 -2.5937091 -6.0217594 -1.9010283 0.14166037 -3013.223 0 1600700 -3013.223 -3013.223 -2.6787411 0.61342565 -5.2089872 -3.4406617 -3013.223 0 1600800 -3013.223 -3013.223 -0.48138757 -0.052400121 -0.99157824 -0.40018435 -3013.223 0 1600900 -3013.223 -3013.223 0.050378784 -0.017305129 0.08533097 0.083110511 -3013.223 0 1601000 -3013.223 -3013.223 0.040967339 0.098940243 0.040759509 -0.016797735 -3013.223 0 1601100 -3013.223 -3013.223 -0.0011875164 -0.0034409166 -0.0026356551 0.0025140226 -3013.223 0 1601200 -3013.223 -3013.223 -6.968804e-06 -5.9149633e-05 -2.408692e-05 6.2330141e-05 -3013.223 0 1601300 -3013.223 -3013.223 3.3081421e-07 3.7982893e-07 3.3573458e-07 2.7687912e-07 -3013.223 0 1601316 -3013.223 -3013.223 -4.4644473e-07 -2.7844741e-07 -3.8048798e-07 -6.803988e-07 -3013.223 0 Loop time of 3.08617 on 1 procs for 919 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 = -3013.19744901 -3013.2230402 -3013.2230402 Force two-norm initial, final = 11.4907 8.12912e-10 Force max component initial, final = 10.9673 6.47668e-10 Final line search alpha, max atom move = 1 6.47668e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2949 | 2.2949 | 2.2949 | 0.0 | 74.36 Neigh | 0.36782 | 0.36782 | 0.36782 | 0.0 | 11.92 Comm | 0.13503 | 0.13503 | 0.13503 | 0.0 | 4.38 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.03 Other | | 0.2872 | | | 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: 59696 ave 59696 max 59696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59696 Ave neighs/atom = 514.621 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 : 1601316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601316 -3012.8224 -3012.8224 2336.3311 -760.02999 414.72639 7354.2969 -3012.8224 0 1601400 -3012.8326 -3012.8326 -31.380421 -35.865367 -36.976125 -21.299773 -3012.8326 0 1601500 -3012.8327 -3012.8327 -4.6467114 -13.652723 -10.813495 10.526085 -3012.8327 0 1601600 -3012.8327 -3012.8327 4.4669199 -2.7106778 10.177612 5.9338259 -3012.8327 0 1601700 -3012.8327 -3012.8327 -0.35197002 -0.95889614 0.015617766 -0.11263168 -3012.8327 0 1601800 -3012.8327 -3012.8327 0.0094783255 0.018891552 0.018023198 -0.0084797736 -3012.8327 0 1601900 -3012.8327 -3012.8327 -0.0028848402 -0.0047527307 -0.010780714 0.006878924 -3012.8327 0 1602000 -3012.8327 -3012.8327 -0.00068843226 -0.00092359855 0.00016983899 -0.0013115372 -3012.8327 0 1602098 -3012.8327 -3012.8327 1.6839606e-08 6.3019607e-08 5.9831835e-08 -7.2332623e-08 -3012.8327 0 Loop time of 2.4862 on 1 procs for 782 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 = -3012.82238318 -3012.83273419 -3012.83273419 Force two-norm initial, final = 7.32004 2.29123e-10 Force max component initial, final = 7.00186 6.88664e-11 Final line search alpha, max atom move = 1 6.88664e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9121 | 1.9121 | 1.9121 | 0.0 | 76.91 Neigh | 0.28623 | 0.28623 | 0.28623 | 0.0 | 11.51 Comm | 0.072835 | 0.072835 | 0.072835 | 0.0 | 2.93 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.04 Other | | 0.2139 | | | 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: 59664 ave 59664 max 59664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59664 Ave neighs/atom = 514.345 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602098 -3012.6665 -3012.6665 1032.8336 -139.21799 162.11807 3075.6007 -3012.6665 0 1602100 -3012.6666 -3012.6666 67.522009 393.07905 337.97457 -528.4876 -3012.6666 0 1602200 -3012.6683 -3012.6683 11.852744 -34.892004 8.8121514 61.638085 -3012.6683 0 1602300 -3012.6683 -3012.6683 2.26391 4.6263342 1.2030086 0.96238711 -3012.6683 0 1602400 -3012.6683 -3012.6683 -0.35847962 -0.99830768 0.56997901 -0.64711019 -3012.6683 0 1602500 -3012.6683 -3012.6683 -0.47796227 -1.4981709 -1.1159547 1.1802387 -3012.6683 0 1602600 -3012.6683 -3012.6683 -0.00070541998 -0.0021447674 0.0018565592 -0.0018280518 -3012.6683 0 1602666 -3012.6683 -3012.6683 -0.000560407 -0.0012450796 -0.0001703465 -0.00026579488 -3012.6683 0 Loop time of 1.92989 on 1 procs for 568 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 = -3012.6664694 -3012.66832969 -3012.66832969 Force two-norm initial, final = 3.04977 1.23146e-06 Force max component initial, final = 2.92858 1.18563e-06 Final line search alpha, max atom move = 1 1.18563e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 71.12 Neigh | 0.29573 | 0.29573 | 0.29573 | 0.0 | 15.32 Comm | 0.094285 | 0.094285 | 0.094285 | 0.0 | 4.89 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.03 Other | | 0.1667 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 137 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 : 1602666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602666 -3012.7274 -3012.7274 -384.82962 65.149003 -78.696485 -1140.9414 -3012.7274 0 1602700 -3012.7276 -3012.7276 -91.479267 -212.33876 43.951938 -106.05098 -3012.7276 0 1602800 -3012.7277 -3012.7277 3.7256011 2.0091593 3.2146794 5.9529644 -3012.7277 0 1602900 -3012.7277 -3012.7277 0.25938752 -0.49118031 0.39294116 0.8764017 -3012.7277 0 1603000 -3012.7277 -3012.7277 -0.25139417 0.1333791 -0.17113237 -0.71642925 -3012.7277 0 1603100 -3012.7277 -3012.7277 -0.12801289 -0.18006964 0.042974755 -0.24694379 -3012.7277 0 1603200 -3012.7277 -3012.7277 0.00075905553 0.00039658867 -0.0032471913 0.0051277692 -3012.7277 0 1603300 -3012.7277 -3012.7277 1.0470652e-05 -2.8006211e-05 0.00013086998 -7.145181e-05 -3012.7277 0 1603400 -3012.7277 -3012.7277 -9.2466429e-07 -1.4543178e-06 -2.3792678e-07 -1.0817483e-06 -3012.7277 0 1603403 -3012.7277 -3012.7277 -1.0130145e-06 -2.6519109e-06 1.3102049e-06 -1.6973375e-06 -3012.7277 0 Loop time of 1.72975 on 1 procs for 737 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 = -3012.72741628 -3012.72765257 -3012.72765257 Force two-norm initial, final = 1.12782 3.32224e-09 Force max component initial, final = 1.08646 2.52523e-09 Final line search alpha, max atom move = 1 2.52523e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3244 | 1.3244 | 1.3244 | 0.0 | 76.57 Neigh | 0.19301 | 0.19301 | 0.19301 | 0.0 | 11.16 Comm | 0.050746 | 0.050746 | 0.050746 | 0.0 | 2.93 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.1604 | | | 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: 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 = 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 : 1603403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603403 -3013.0068 -3013.0068 -1540.4249 579.29576 -194.95588 -5005.6144 -3013.0068 0 1603500 -3013.0119 -3013.0119 147.41497 111.89585 156.46995 173.87911 -3013.0119 0 1603600 -3013.0119 -3013.0119 0.7137015 -0.061798941 7.6808529 -5.4779494 -3013.0119 0 1603700 -3013.0119 -3013.0119 -7.2514697 -4.1073943 -10.484217 -7.1627975 -3013.0119 0 1603800 -3013.0119 -3013.0119 -0.10521256 -0.064915759 -0.11356971 -0.13715222 -3013.0119 0 1603881 -3013.0119 -3013.0119 0.00054680546 -0.0012347697 0.0018638427 0.0010113434 -3013.0119 0 Loop time of 1.82388 on 1 procs for 478 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 = -3013.00675197 -3013.01192972 -3013.01192972 Force two-norm initial, final = 4.99039 6.15418e-06 Force max component initial, final = 4.7665 1.77467e-06 Final line search alpha, max atom move = 1 1.77467e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 65.92 Neigh | 0.30382 | 0.30382 | 0.30382 | 0.0 | 16.66 Comm | 0.086018 | 0.086018 | 0.086018 | 0.0 | 4.72 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.03 Other | | 0.2311 | | | 12.67 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: 59663 ave 59663 max 59663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59663 Ave neighs/atom = 514.336 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603881 -3013.5056 -3013.5056 -2795.1772 970.0824 -443.20968 -8912.4042 -3013.5056 0 1603900 -3013.5197 -3013.5197 -178.11721 -162.37694 -301.18084 -70.793855 -3013.5197 0 1604000 -3013.5222 -3013.5222 2.9612238 40.656535 37.043034 -68.815897 -3013.5222 0 1604100 -3013.5222 -3013.5222 15.385678 3.8450416 17.378136 24.933857 -3013.5222 0 1604200 -3013.5222 -3013.5222 1.852563 0.87563176 -0.097440711 4.779498 -3013.5222 0 1604300 -3013.5222 -3013.5222 0.53976942 0.75538903 0.39182932 0.4720899 -3013.5222 0 1604400 -3013.5222 -3013.5222 -0.057036991 -0.080940939 -0.051444438 -0.038725595 -3013.5222 0 1604500 -3013.5222 -3013.5222 0.010330671 0.0087509337 0.011413575 0.010827505 -3013.5222 0 1604600 -3013.5222 -3013.5222 -0.0029727743 -0.0054466819 -0.0050939775 0.0016223365 -3013.5222 0 1604700 -3013.5222 -3013.5222 -7.6164499e-07 -2.3614707e-07 -1.9785918e-06 -7.0196069e-08 -3013.5222 0 1604751 -3013.5222 -3013.5222 2.0616854e-07 -7.6172774e-08 3.645475e-07 3.3013088e-07 -3013.5222 0 Loop time of 3.20915 on 1 procs for 870 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 = -3013.5055573 -3013.52220855 -3013.52220855 Force two-norm initial, final = 8.88077 4.83631e-10 Force max component initial, final = 8.48592 3.47053e-10 Final line search alpha, max atom move = 1 3.47053e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4077 | 2.4077 | 2.4077 | 0.0 | 75.03 Neigh | 0.40884 | 0.40884 | 0.40884 | 0.0 | 12.74 Comm | 0.12529 | 0.12529 | 0.12529 | 0.0 | 3.90 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.04 Other | | 0.266 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1604751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604751 -3014.2292 -3014.2292 -4029.0611 1211.6188 -611.16843 -12687.634 -3014.2292 0 1604800 -3014.2621 -3014.2621 -209.81147 -1268.7252 472.61093 166.67988 -3014.2621 0 1604900 -3014.2637 -3014.2637 -14.008558 -26.40016 -14.441515 -1.1840003 -3014.2637 0 1605000 -3014.2637 -3014.2637 2.9258053 2.9967869 2.8575456 2.9230834 -3014.2637 0 1605100 -3014.2637 -3014.2637 2.6232294 -3.5713039 13.575735 -2.1347429 -3014.2637 0 1605200 -3014.2637 -3014.2637 0.79118801 1.7410406 0.45748153 0.17504192 -3014.2637 0 1605300 -3014.2637 -3014.2637 -0.064430224 0.26209115 -0.11771198 -0.33766985 -3014.2637 0 1605400 -3014.2637 -3014.2637 -0.027179201 -0.020217193 -0.02563826 -0.03568215 -3014.2637 0 1605500 -3014.2637 -3014.2637 -0.00073100616 -0.00072146419 -0.0007098944 -0.00076165988 -3014.2637 0 1605547 -3014.2637 -3014.2637 4.6698846e-08 1.6854665e-07 -1.4072787e-07 1.1227776e-07 -3014.2637 0 Loop time of 2.23198 on 1 procs for 796 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 = -3014.22923679 -3014.26369 -3014.26369 Force two-norm initial, final = 12.628 8.11976e-10 Force max component initial, final = 12.0786 1.67704e-10 Final line search alpha, max atom move = 1 1.67704e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 67.09 Neigh | 0.44822 | 0.44822 | 0.44822 | 0.0 | 20.08 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 5.32 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.04 Other | | 0.1665 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 202 Dangerous builds = 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 : 1605547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605547 -3015.1835 -3015.1835 -5212.5219 1505.5308 -816.22 -16326.877 -3015.1835 0 1605600 -3015.2383 -3015.2383 -1478.225 -2894.8183 -1161.5749 -378.28173 -3015.2383 0 1605700 -3015.2417 -3015.2417 -58.50227 190.48483 -6.2858774 -359.70577 -3015.2417 0 1605800 -3015.2418 -3015.2418 -26.327584 -46.33842 -18.959992 -13.68434 -3015.2418 0 1605900 -3015.2418 -3015.2418 1.6813302 1.9002414 2.0714912 1.0722581 -3015.2418 0 1606000 -3015.2418 -3015.2418 0.078652411 0.65637357 -0.60828595 0.18786961 -3015.2418 0 1606100 -3015.2418 -3015.2418 0.055471105 0.072285143 0.0069454418 0.087182731 -3015.2418 0 1606200 -3015.2418 -3015.2418 0.0012387104 -0.0092371194 0.0090454727 0.0039077778 -3015.2418 0 1606291 -3015.2418 -3015.2418 4.2919272e-06 2.1340689e-05 -5.3359258e-05 4.489435e-05 -3015.2418 0 Loop time of 1.98521 on 1 procs for 744 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 = -3015.18348682 -3015.24177615 -3015.24177615 Force two-norm initial, final = 16.2503 7.062e-07 Force max component initial, final = 15.5396 1.82535e-07 Final line search alpha, max atom move = 1 1.82535e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4449 | 1.4449 | 1.4449 | 0.0 | 72.78 Neigh | 0.31839 | 0.31839 | 0.31839 | 0.0 | 16.04 Comm | 0.069735 | 0.069735 | 0.069735 | 0.0 | 3.51 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.04 Other | | 0.1512 | | | 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: 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 = 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 : 1606291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606291 -3016.372 -3016.372 -6432.8773 1670.5016 -1080.4416 -19888.692 -3016.372 0 1606300 -3016.4326 -3016.4326 2533.9045 -2736.7154 8640.4353 1697.9936 -3016.4326 0 1606400 -3016.4587 -3016.4587 78.239149 -4.6405418 169.99135 69.366641 -3016.4587 0 1606500 -3016.4597 -3016.4597 10.078609 32.700772 6.5734202 -9.0383667 -3016.4597 0 1606600 -3016.4598 -3016.4598 -1.6415181 0.86890293 -5.2279546 -0.56550259 -3016.4598 0 1606700 -3016.4598 -3016.4598 2.9129119 -0.69784262 -18.865048 28.301627 -3016.4598 0 1606800 -3016.4598 -3016.4598 -6.1399427 -10.915974 -0.3734398 -7.130414 -3016.4598 0 1606861 -3016.4598 -3016.4598 -0.030587331 -0.015201386 -0.043664347 -0.032896261 -3016.4598 0 Loop time of 2.08971 on 1 procs for 570 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 = -3016.37197825 -3016.45976731 -3016.45976731 Force two-norm initial, final = 19.7842 6.35043e-05 Force max component initial, final = 18.9241 4.15332e-05 Final line search alpha, max atom move = 1 4.15332e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 61.54 Neigh | 0.51688 | 0.51688 | 0.51688 | 0.0 | 24.73 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 4.81 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.1853 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1606861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606861 -3017.7939 -3017.7939 -7556.0355 1758.9721 -1241.5836 -23185.495 -3017.7939 0 1606900 -3017.9081 -3017.9081 -583.23144 -891.18021 -844.18405 -14.330063 -3017.9081 0 1607000 -3017.9146 -3017.9146 20.924074 117.07336 -79.377914 25.076778 -3017.9146 0 1607100 -3017.9147 -3017.9147 -43.242838 -71.606634 -38.59494 -19.526941 -3017.9147 0 1607200 -3017.9148 -3017.9148 8.9727059 4.3293895 13.799515 8.7892127 -3017.9148 0 1607300 -3017.9148 -3017.9148 -13.294925 -2.2878466 -16.250443 -21.346487 -3017.9148 0 1607400 -3017.9148 -3017.9148 0.92062173 0.30307802 1.2749217 1.1838655 -3017.9148 0 1607500 -3017.9148 -3017.9148 -0.11034143 0.50143406 -0.38440497 -0.44805339 -3017.9148 0 1607600 -3017.9148 -3017.9148 0.053450004 0.16674437 -0.038727934 0.032333581 -3017.9148 0 1607700 -3017.9148 -3017.9148 -0.027198695 -0.018635377 -0.041958648 -0.021002059 -3017.9148 0 1607800 -3017.9148 -3017.9148 -0.068536638 -0.069176457 -0.10085239 -0.035581071 -3017.9148 0 1607900 -3017.9148 -3017.9148 -0.013785139 -0.0046764859 -0.020612884 -0.016066048 -3017.9148 0 1608000 -3017.9148 -3017.9148 -0.00029294353 -0.00029282184 0.0011127164 -0.0016987251 -3017.9148 0 1608011 -3017.9148 -3017.9148 -0.0023480888 -0.0027316061 -0.0019567236 -0.0023559369 -3017.9148 0 Loop time of 3.25586 on 1 procs for 1150 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 = -3017.79392362 -3017.91475957 -3017.91475957 Force two-norm initial, final = 23.0471 3.92574e-06 Force max component initial, final = 22.053 2.59692e-06 Final line search alpha, max atom move = 1 2.59692e-06 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.42 | 2.42 | 2.42 | 0.0 | 74.33 Neigh | 0.3617 | 0.3617 | 0.3617 | 0.0 | 11.11 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 3.09 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.01 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.04 Other | | 0.3718 | | | 11.42 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: 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 = 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 : 1608011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608011 -3019.4318 -3019.4318 -8403.2895 1693.836 -1337.7424 -25565.962 -3019.4318 0 1608100 -3019.5833 -3019.5833 -78.53886 -1435.1088 1204.0423 -4.5501365 -3019.5833 0 1608200 -3019.5849 -3019.5849 5.9969686 10.071482 25.067748 -17.148325 -3019.5849 0 1608300 -3019.5849 -3019.5849 -12.245891 -9.5321507 -23.908981 -3.2965423 -3019.5849 0 1608400 -3019.5849 -3019.5849 0.79014948 -1.5504627 2.3103648 1.6105463 -3019.5849 0 1608500 -3019.5849 -3019.5849 0.017871217 0.003816749 0.033393595 0.016403306 -3019.5849 0 1608600 -3019.5849 -3019.5849 0.0012247758 0.012935474 -0.0044792177 -0.0047819295 -3019.5849 0 1608651 -3019.5849 -3019.5849 -4.3808859e-06 1.2937865e-06 -2.309501e-05 8.6585658e-06 -3019.5849 0 Loop time of 2.2478 on 1 procs for 640 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 = -3019.43180303 -3019.58493819 -3019.58493819 Force two-norm initial, final = 25.4258 1.50525e-07 Force max component initial, final = 24.307 3.27751e-08 Final line search alpha, max atom move = 1 3.27751e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6116 | 1.6116 | 1.6116 | 0.0 | 71.70 Neigh | 0.34097 | 0.34097 | 0.34097 | 0.0 | 15.17 Comm | 0.094478 | 0.094478 | 0.094478 | 0.0 | 4.20 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.04 Other | | 0.1997 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1608651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608651 -3021.2415 -3021.2415 -8955.7759 1566.7845 -1295.6704 -27138.442 -3021.2415 0 1608700 -3021.409 -3021.409 778.80058 634.85052 466.624 1234.9272 -3021.409 0 1608800 -3021.4176 -3021.4176 -60.819614 -136.65529 -7.8533678 -37.950182 -3021.4176 0 1608900 -3021.418 -3021.418 -7.920247 -7.0499174 -7.0384557 -9.6723678 -3021.418 0 1609000 -3021.418 -3021.418 -17.496877 -12.863545 15.060406 -54.68749 -3021.418 0 1609100 -3021.418 -3021.418 -6.0104712 1.033486 -19.895034 0.83013401 -3021.418 0 1609200 -3021.418 -3021.418 1.4048417 1.2335737 1.7070083 1.273943 -3021.418 0 1609300 -3021.418 -3021.418 0.38027695 0.17088352 0.26107303 0.70887429 -3021.418 0 1609400 -3021.418 -3021.418 -0.091078992 -0.096751411 -0.27679097 0.10030541 -3021.418 0 1609500 -3021.418 -3021.418 0.0003410699 0.0025197545 -0.0010151462 -0.0004813986 -3021.418 0 1609600 -3021.418 -3021.418 0.00055112883 0.00060229468 0.00041942333 0.00063166849 -3021.418 0 1609700 -3021.418 -3021.418 -2.990913e-05 -0.0001407888 3.1007329e-05 2.0054075e-05 -3021.418 0 1609800 -3021.418 -3021.418 -2.1584285e-07 -2.7619689e-07 -2.039073e-07 -1.6742435e-07 -3021.418 0 1609838 -3021.418 -3021.418 5.9235043e-08 3.4980852e-08 1.0027897e-07 4.2445307e-08 -3021.418 0 Loop time of 3.5719 on 1 procs for 1187 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 = -3021.24152031 -3021.41803467 -3021.41803467 Force two-norm initial, final = 26.9947 1.68955e-10 Force max component initial, final = 25.7901 9.5257e-11 Final line search alpha, max atom move = 1 9.5257e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5307 | 2.5307 | 2.5307 | 0.0 | 70.85 Neigh | 0.59721 | 0.59721 | 0.59721 | 0.0 | 16.72 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 4.07 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.04 Other | | 0.2966 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1609838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609838 -3023.1261 -3023.1261 -9176.827 1044.3046 -1142.4465 -27432.339 -3023.1261 0 1609900 -3023.3019 -3023.3019 332.49828 3649.0267 -1199.8774 -1451.6545 -3023.3019 0 1610000 -3023.3091 -3023.3091 -179.79316 129.76724 -265.92775 -403.21897 -3023.3091 0 1610100 -3023.3092 -3023.3092 -58.539707 -142.24308 -30.717862 -2.6581733 -3023.3092 0 1610200 -3023.3092 -3023.3092 -3.3978033 -8.0637175 5.5844768 -7.7141692 -3023.3092 0 1610300 -3023.3092 -3023.3092 2.8658832 2.2751793 4.0176554 2.304815 -3023.3092 0 1610400 -3023.3092 -3023.3092 -0.16550145 -0.30098207 -0.094194337 -0.10132795 -3023.3092 0 1610500 -3023.3092 -3023.3092 0.0058959561 -0.011156072 0.026348619 0.0024953214 -3023.3092 0 1610600 -3023.3092 -3023.3092 0.00049333137 0.00067507956 -0.0004428353 0.0012477498 -3023.3092 0 1610700 -3023.3092 -3023.3092 1.07014e-06 1.7367415e-06 8.8565912e-07 5.8801933e-07 -3023.3092 0 1610800 -3023.3092 -3023.3092 4.8036233e-09 4.9066408e-08 1.3620871e-08 -4.8276409e-08 -3023.3092 0 1610818 -3023.3092 -3023.3092 3.2085838e-08 1.8793155e-08 4.4453471e-08 3.3010886e-08 -3023.3092 0 Loop time of 2.848 on 1 procs for 980 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 = -3023.12614732 -3023.30919686 -3023.30919686 Force two-norm initial, final = 27.2659 6.81855e-11 Force max component initial, final = 26.0569 4.22071e-11 Final line search alpha, max atom move = 1 4.22071e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8424 | 1.8424 | 1.8424 | 0.0 | 64.69 Neigh | 0.56539 | 0.56539 | 0.56539 | 0.0 | 19.85 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 5.60 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.04 Other | | 0.2792 | | | 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: 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 = 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 : 1610818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610818 -3024.9247 -3024.9247 -8452.5389 499.33606 -671.04674 -25185.906 -3024.9247 0 1610900 -3025.0786 -3025.0786 396.67498 -1199.7269 806.18404 1583.5678 -3025.0786 0 1611000 -3025.081 -3025.081 -372.9796 -366.85801 -185.34809 -566.73271 -3025.081 0 1611100 -3025.0812 -3025.0812 -23.801693 -6.532844 -42.461133 -22.411102 -3025.0812 0 1611200 -3025.0812 -3025.0812 10.28274 14.046624 -7.7349343 24.536529 -3025.0812 0 1611300 -3025.0812 -3025.0812 5.1621656 4.9682024 5.4143218 5.1039725 -3025.0812 0 1611400 -3025.0812 -3025.0812 -0.043128005 -0.053692056 0.72049594 -0.7961879 -3025.0812 0 1611500 -3025.0812 -3025.0812 0.23308678 0.35770937 0.2746387 0.066912267 -3025.0812 0 1611589 -3025.0812 -3025.0812 -0.00029794076 -0.00091859396 0.022029706 -0.022004934 -3025.0812 0 Loop time of 2.23212 on 1 procs for 771 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 = -3024.9247033 -3025.08124053 -3025.08124053 Force two-norm initial, final = 25.0368 3.49961e-05 Force max component initial, final = 23.9117 2.09073e-05 Final line search alpha, max atom move = 1 2.09073e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 63.01 Neigh | 0.50468 | 0.50468 | 0.50468 | 0.0 | 22.61 Comm | 0.0851 | 0.0851 | 0.0851 | 0.0 | 3.81 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.04 Other | | 0.2347 | | | 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: 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 = 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 : 1611589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611589 -3026.3894 -3026.3894 -6861.8056 -389.95325 -180.11135 -20015.352 -3026.3894 0 1611600 -3026.4674 -3026.4674 -1739.0345 -5534.969 -417.97559 735.8411 -3026.4674 0 1611700 -3026.487 -3026.487 -85.860479 227.53398 -60.094173 -425.02124 -3026.487 0 1611800 -3026.4872 -3026.4872 7.37192 3.118988 6.0796119 12.91716 -3026.4872 0 1611900 -3026.4873 -3026.4873 -12.558226 -13.641245 -20.234551 -3.7988812 -3026.4873 0 1612000 -3026.4873 -3026.4873 -8.4122417 -5.7315397 -13.672184 -5.833001 -3026.4873 0 1612061 -3026.4873 -3026.4873 0.24919424 0.26649119 0.23473286 0.24635868 -3026.4873 0 Loop time of 1.8338 on 1 procs for 472 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 = -3026.38942614 -3026.48725408 -3026.48725408 Force two-norm initial, final = 19.8985 0.000415028 Force max component initial, final = 18.9947 0.000252795 Final line search alpha, max atom move = 1 0.000252795 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1208 | 1.1208 | 1.1208 | 0.0 | 61.12 Neigh | 0.46996 | 0.46996 | 0.46996 | 0.0 | 25.63 Comm | 0.084247 | 0.084247 | 0.084247 | 0.0 | 4.59 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.03 Other | | 0.158 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 216 Dangerous builds = 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 : 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 -3027.2334 -3027.2334 -3926.5864 -1358.1804 778.69514 -11200.274 -3027.2334 0 1612100 -3027.2614 -3027.2614 1088.1172 991.82225 1534.3827 738.14654 -3027.2614 0 1612200 -3027.2633 -3027.2633 16.401692 30.386846 0.47813152 18.340098 -3027.2633 0 1612300 -3027.2633 -3027.2633 -5.8869287 -16.177937 -13.924313 12.441464 -3027.2633 0 1612400 -3027.2633 -3027.2633 -3.5822319 1.7414064 -5.4078529 -7.0802491 -3027.2633 0 1612500 -3027.2633 -3027.2633 1.3794687 1.5571656 0.24997565 2.3312648 -3027.2633 0 1612600 -3027.2633 -3027.2633 -0.10034957 -0.2226771 -0.12451713 0.046145518 -3027.2633 0 1612700 -3027.2633 -3027.2633 -0.0069765882 -0.0070806466 0.00078380533 -0.014632923 -3027.2633 0 1612800 -3027.2633 -3027.2633 -3.1201625e-06 0.00012148494 -0.00027646753 0.0001456221 -3027.2633 0 1612900 -3027.2633 -3027.2633 8.3877668e-08 1.8794042e-07 1.6785127e-07 -1.0415869e-07 -3027.2633 0 1612946 -3027.2633 -3027.2633 -9.6289842e-08 5.5035728e-09 -2.0486528e-07 -8.9507815e-08 -3027.2633 0 Loop time of 2.59823 on 1 procs for 885 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 = -3027.23342838 -3027.26329443 -3027.26329443 Force two-norm initial, final = 11.2371 2.22806e-10 Force max component initial, final = 10.6257 1.94318e-10 Final line search alpha, max atom move = 1 1.94318e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8203 | 1.8203 | 1.8203 | 0.0 | 70.06 Neigh | 0.36182 | 0.36182 | 0.36182 | 0.0 | 13.93 Comm | 0.12621 | 0.12621 | 0.12621 | 0.0 | 4.86 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.04 Other | | 0.2885 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1612946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612946 -3027.2565 -3027.2565 -55.584967 -2277.4709 1942.7408 167.97523 -3027.2565 0 1613000 -3027.2566 -3027.2566 -1.1384237 -0.55570814 -0.78317168 -2.0763914 -3027.2566 0 1613100 -3027.2566 -3027.2566 0.026886755 -0.035786409 -0.25805478 0.37450145 -3027.2566 0 1613200 -3027.2566 -3027.2566 -0.0076364904 0.35899305 -0.20808666 -0.17381586 -3027.2566 0 1613300 -3027.2566 -3027.2566 -0.055478241 -0.031734686 -0.074687452 -0.060012584 -3027.2566 0 1613400 -3027.2566 -3027.2566 0.00047747806 0.00059054355 0.0005564716 0.00028541904 -3027.2566 0 1613500 -3027.2566 -3027.2566 5.5871329e-05 4.9256659e-05 6.2940248e-05 5.5417079e-05 -3027.2566 0 1613600 -3027.2566 -3027.2566 1.0282535e-08 5.5444609e-08 -4.3908269e-08 1.9311266e-08 -3027.2566 0 1613651 -3027.2566 -3027.2566 -7.7247608e-08 -3.2600802e-08 -1.828086e-07 -1.633342e-08 -3027.2566 0 Loop time of 1.84652 on 1 procs for 705 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 = -3027.25646618 -3027.25660305 -3027.25660305 Force two-norm initial, final = 2.8444 1.80078e-10 Force max component initial, final = 2.16025 1.73389e-10 Final line search alpha, max atom move = 1 1.73389e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.551 | 1.551 | 1.551 | 0.0 | 83.99 Neigh | 0.030152 | 0.030152 | 0.030152 | 0.0 | 1.63 Comm | 0.063191 | 0.063191 | 0.063191 | 0.0 | 3.42 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.05 Other | | 0.2011 | | | 10.89 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: 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 = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613651 -3026.4929 -3026.4929 3731.7711 -3174.8817 2957.8542 11412.341 -3026.4929 0 1613700 -3026.521 -3026.521 -705.10461 -113.82462 -1466.2753 -535.2139 -3026.521 0 1613800 -3026.522 -3026.522 19.22841 17.77717 25.859057 14.049004 -3026.522 0 1613900 -3026.522 -3026.522 -5.1393232 -3.1872464 -6.6700807 -5.5606424 -3026.522 0 1614000 -3026.522 -3026.522 6.4054485 43.824657 -23.343717 -1.264595 -3026.522 0 1614100 -3026.522 -3026.522 -0.29571103 -1.056462 0.21568667 -0.046357752 -3026.522 0 1614200 -3026.522 -3026.522 0.3952135 0.19938322 0.66599423 0.32026304 -3026.522 0 1614290 -3026.522 -3026.522 0.42514617 0.2927161 -0.068872322 1.0515947 -3026.522 0 Loop time of 2.13704 on 1 procs for 639 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 = -3026.49287667 -3026.52202272 -3026.52202272 Force two-norm initial, final = 12.086 0.00131535 Force max component initial, final = 10.8249 0.000997418 Final line search alpha, max atom move = 1 0.000997418 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 68.98 Neigh | 0.42838 | 0.42838 | 0.42838 | 0.0 | 20.05 Comm | 0.064552 | 0.064552 | 0.064552 | 0.0 | 3.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.169 | | | 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: 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 = 187 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614290 -3025.1922 -3025.1922 6825.0353 -3315.5523 3583.9813 20206.677 -3025.1922 0 1614300 -3025.26 -3025.26 2620.4075 8121.808 -57.265711 -203.31984 -3025.26 0 1614400 -3025.2769 -3025.2769 89.081581 215.97195 -153.15869 204.43149 -3025.2769 0 1614500 -3025.2776 -3025.2776 -33.312036 -105.08265 -2.8608095 8.0073561 -3025.2776 0 1614600 -3025.2776 -3025.2776 -1.726527 0.35667116 -4.2270144 -1.3092377 -3025.2776 0 1614700 -3025.2776 -3025.2776 12.216133 2.5139138 19.932672 14.201813 -3025.2776 0 1614800 -3025.2776 -3025.2776 -0.015426242 0.025136636 0.1211566 -0.19257197 -3025.2776 0 1614827 -3025.2776 -3025.2776 0.0011934873 -0.053120506 -0.18413489 0.24083586 -3025.2776 0 Loop time of 1.4963 on 1 procs for 537 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.19215863 -3025.2775677 -3025.2775677 Force two-norm initial, final = 20.6209 0.000292598 Force max component initial, final = 19.1697 0.00022846 Final line search alpha, max atom move = 1 0.00022846 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95106 | 0.95106 | 0.95106 | 0.0 | 63.56 Neigh | 0.3849 | 0.3849 | 0.3849 | 0.0 | 25.72 Comm | 0.060294 | 0.060294 | 0.060294 | 0.0 | 4.03 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.04 Other | | 0.0993 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1614827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614827 -3023.6621 -3023.6621 8363.1775 -3650.316 3868.1852 24871.663 -3023.6621 0 1614900 -3023.7835 -3023.7835 -163.43012 813.78248 -711.91474 -592.1581 -3023.7835 0 1615000 -3023.7861 -3023.7861 -122.87791 -85.236581 -45.607628 -237.78952 -3023.7861 0 1615100 -3023.7861 -3023.7861 4.6511052 5.7020128 15.544293 -7.2929905 -3023.7861 0 1615200 -3023.7862 -3023.7862 -5.5186363 -3.7503715 -2.4748757 -10.330662 -3023.7862 0 1615300 -3023.7862 -3023.7862 0.075686482 -0.16235524 -0.15533079 0.54474548 -3023.7862 0 1615400 -3023.7862 -3023.7862 0.39689982 -0.95413816 2.2884307 -0.14359307 -3023.7862 0 1615500 -3023.7862 -3023.7862 -0.052327489 -0.25443304 -0.096034671 0.19348525 -3023.7862 0 1615600 -3023.7862 -3023.7862 -0.0028445075 4.8483506e-06 -0.003988412 -0.004549959 -3023.7862 0 1615700 -3023.7862 -3023.7862 -4.8187897e-06 1.7414776e-06 -3.40479e-05 1.7850053e-05 -3023.7862 0 1615800 -3023.7862 -3023.7862 -5.4445884e-08 5.6230358e-07 1.2026734e-07 -8.4590857e-07 -3023.7862 0 1615810 -3023.7862 -3023.7862 -5.5042597e-08 -4.0714935e-08 -8.8022853e-08 -3.6390002e-08 -3023.7862 0 Loop time of 3.50406 on 1 procs for 983 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 = -3023.6621388 -3023.78616613 -3023.78616613 Force two-norm initial, final = 25.231 1.76865e-10 Force max component initial, final = 23.602 8.35519e-11 Final line search alpha, max atom move = 1 8.35519e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3658 | 2.3658 | 2.3658 | 0.0 | 67.52 Neigh | 0.5392 | 0.5392 | 0.5392 | 0.0 | 15.39 Comm | 0.18863 | 0.18863 | 0.18863 | 0.0 | 5.38 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.03 Other | | 0.409 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 262 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615810 -3024.8291 -3024.8291 -5614.7293 -1158.0925 506.46344 -16192.559 -3024.8291 0 1615900 -3024.8895 -3024.8895 -104.8537 -230.65953 52.541448 -136.44301 -3024.8895 0 1616000 -3024.8903 -3024.8903 18.165079 4.238911 36.539242 13.717084 -3024.8903 0 1616100 -3024.8903 -3024.8903 0.54874937 -4.5637828 5.9910462 0.21898469 -3024.8903 0 1616200 -3024.8903 -3024.8903 -2.6737431 -1.8789022 -2.9822598 -3.1600674 -3024.8903 0 1616300 -3024.8903 -3024.8903 0.71689933 -0.57316376 2.6933346 0.030527212 -3024.8903 0 1616400 -3024.8903 -3024.8903 0.042128685 0.11625128 0.37120608 -0.36107131 -3024.8903 0 1616500 -3024.8903 -3024.8903 0.091258578 0.62261931 -0.29759972 -0.051243856 -3024.8903 0 1616600 -3024.8903 -3024.8903 0.035313476 0.14784854 -0.10240885 0.06050073 -3024.8903 0 1616700 -3024.8903 -3024.8903 0.063125332 0.035824949 0.038924292 0.11462675 -3024.8903 0 1616800 -3024.8903 -3024.8903 0.021832221 0.0036594749 0.043504957 0.018332232 -3024.8903 0 1616900 -3024.8903 -3024.8903 -5.1586803e-05 0.0001492844 -0.00035569876 5.1653952e-05 -3024.8903 0 1616992 -3024.8903 -3024.8903 -2.7835608e-05 -2.2915287e-05 -2.9160235e-05 -3.1431301e-05 -3024.8903 0 Loop time of 3.98892 on 1 procs for 1182 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 = -3024.82914986 -3024.89032981 -3024.89032981 Force two-norm initial, final = 16.1267 4.68332e-08 Force max component initial, final = 15.3714 2.98385e-08 Final line search alpha, max atom move = 1 2.98385e-08 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9559 | 2.9559 | 2.9559 | 0.0 | 74.10 Neigh | 0.43854 | 0.43854 | 0.43854 | 0.0 | 10.99 Comm | 0.16136 | 0.16136 | 0.16136 | 0.0 | 4.05 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.03 Other | | 0.4314 | | | 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: 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 = 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 : 1616992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616992 -3023.3094 -3023.3094 8284.6502 -3910.2199 4326.2575 24437.913 -3023.3094 0 1617000 -3023.3915 -3023.3915 -6256.2265 -2229.5303 -10238.122 -6301.0271 -3023.3915 0 1617100 -3023.4282 -3023.4282 54.683638 7.3533233 90.489028 66.208564 -3023.4282 0 1617200 -3023.4284 -3023.4284 -12.955564 -52.631864 15.650814 -1.8856426 -3023.4284 0 1617300 -3023.4284 -3023.4284 1.2063104 -30.081146 13.853355 19.846722 -3023.4284 0 1617400 -3023.4284 -3023.4284 -5.7637822 -1.7178692 -3.8658037 -11.707674 -3023.4284 0 1617500 -3023.4284 -3023.4284 -0.28017203 -0.46662823 -0.13258224 -0.24130562 -3023.4284 0 1617600 -3023.4284 -3023.4284 -0.017979096 -0.030746483 -0.018454107 -0.0047366974 -3023.4284 0 1617700 -3023.4284 -3023.4284 -0.0039160091 -0.021060942 -0.032475339 0.041788254 -3023.4284 0 1617783 -3023.4284 -3023.4284 0.00099589733 0.0022551219 0.015877368 -0.015144798 -3023.4284 0 Loop time of 2.28851 on 1 procs for 791 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 = -3023.30939774 -3023.42844879 -3023.42844879 Force two-norm initial, final = 24.9069 2.11356e-05 Force max component initial, final = 23.1924 1.50723e-05 Final line search alpha, max atom move = 1 1.50723e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 66.75 Neigh | 0.4476 | 0.4476 | 0.4476 | 0.0 | 19.56 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 4.87 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.04 Other | | 0.2008 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 223 Dangerous builds = 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 : 1617783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617783 -3021.9178 -3021.9178 8164.9256 -3429.143 3836.4129 24087.507 -3021.9178 0 1617800 -3022.0164 -3022.0164 -501.71636 -695.75752 681.38151 -1490.7731 -3022.0164 0 1617900 -3022.0294 -3022.0294 563.29498 955.17373 416.91198 317.79923 -3022.0294 0 1618000 -3022.0295 -3022.0295 -9.9205592 -13.486422 -2.2340533 -14.041203 -3022.0295 0 1618100 -3022.0295 -3022.0295 3.7667529 1.141474 1.3220643 8.8367205 -3022.0295 0 1618200 -3022.0295 -3022.0295 -0.91959336 -2.5850397 0.80232041 -0.97606075 -3022.0295 0 1618299 -3022.0295 -3022.0295 0.023673012 0.0039373012 -0.008754099 0.075835834 -3022.0295 0 Loop time of 2.01356 on 1 procs for 516 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 = -3021.91778912 -3022.02946837 -3022.02946837 Force two-norm initial, final = 24.389 7.79109e-05 Force max component initial, final = 22.8679 7.19928e-05 Final line search alpha, max atom move = 1 7.19928e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2635 | 1.2635 | 1.2635 | 0.0 | 62.75 Neigh | 0.46927 | 0.46927 | 0.46927 | 0.0 | 23.31 Comm | 0.078798 | 0.078798 | 0.078798 | 0.0 | 3.91 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.012816 | 0.012816 | 0.012816 | 0.0 | 0.64 Other | | 0.189 | | | 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: 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 = 218 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618299 -3020.7011 -3020.7011 7124.1066 -3080.9487 3251.3719 21201.897 -3020.7011 0 1618300 -3020.706 -3020.706 -4808.9042 -6247.5835 -4544.355 -3634.7741 -3020.706 0 1618400 -3020.7889 -3020.7889 -205.97756 -130.13471 -119.36939 -368.4286 -3020.7889 0 1618500 -3020.7892 -3020.7892 -7.9465767 -9.3948971 1.0650935 -15.509926 -3020.7892 0 1618600 -3020.7892 -3020.7892 4.6251265 1.0218754 12.38316 0.47034423 -3020.7892 0 1618700 -3020.7892 -3020.7892 4.3231501 5.7678125 7.0986828 0.10295499 -3020.7892 0 1618800 -3020.7892 -3020.7892 -0.50095517 -1.2942701 -0.051619253 -0.15697613 -3020.7892 0 1618900 -3020.7892 -3020.7892 1.4640683 2.1726729 2.4943701 -0.27483799 -3020.7892 0 1619000 -3020.7892 -3020.7892 0.0022685345 -0.043592028 0.10451591 -0.054118283 -3020.7892 0 1619100 -3020.7892 -3020.7892 -0.0078240921 -0.020633659 -0.00062808008 -0.0022105369 -3020.7892 0 1619200 -3020.7892 -3020.7892 -0.00057891699 -0.0017957578 0.0019791626 -0.0019201558 -3020.7892 0 1619291 -3020.7892 -3020.7892 3.0108479e-07 4.2317048e-07 1.6940715e-06 -1.2139876e-06 -3020.7892 0 Loop time of 3.05274 on 1 procs for 992 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 = -3020.70111421 -3020.7892096 -3020.7892096 Force two-norm initial, final = 21.4726 4.35936e-09 Force max component initial, final = 20.1356 1.60931e-09 Final line search alpha, max atom move = 1 1.60931e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3099 | 2.3099 | 2.3099 | 0.0 | 75.67 Neigh | 0.32733 | 0.32733 | 0.32733 | 0.0 | 10.72 Comm | 0.14504 | 0.14504 | 0.14504 | 0.0 | 4.75 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.017257 | 0.017257 | 0.017257 | 0.0 | 0.57 Other | | 0.2529 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 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 : 1619291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619291 -3019.6975 -3019.6975 5993.7051 -2366.3659 2624.9367 17722.545 -3019.6975 0 1619300 -3019.7435 -3019.7435 -2827.019 8274.2367 -8161.6229 -8593.6707 -3019.7435 0 1619400 -3019.7587 -3019.7587 -501.27889 1178.7898 -685.38804 -1997.2384 -3019.7587 0 1619500 -3019.7591 -3019.7591 -23.713216 -19.793796 -35.262707 -16.083146 -3019.7591 0 1619600 -3019.7591 -3019.7591 11.540499 24.392877 7.7279589 2.5006614 -3019.7591 0 1619700 -3019.7591 -3019.7591 0.22241228 0.3558793 0.57108696 -0.25972942 -3019.7591 0 1619800 -3019.7591 -3019.7591 0.090913896 0.16166723 0.020641262 0.090433199 -3019.7591 0 1619882 -3019.7591 -3019.7591 -7.7314551e-05 0.0071676483 -0.003868133 -0.0035314589 -3019.7591 0 Loop time of 2.26698 on 1 procs for 591 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 = -3019.6975228 -3019.7591448 -3019.7591448 Force two-norm initial, final = 17.9012 1.04793e-05 Force max component initial, final = 16.8366 6.81155e-06 Final line search alpha, max atom move = 1 6.81155e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 68.32 Neigh | 0.37517 | 0.37517 | 0.37517 | 0.0 | 16.55 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 5.67 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.03 Other | | 0.2135 | | | 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: 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 = 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 : 1619882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619882 -3018.9256 -3018.9256 4556.4195 -1943.7727 1947.8199 13665.211 -3018.9256 0 1619900 -3018.9583 -3018.9583 -247.99725 -1276.8313 1905.6002 -1372.7607 -3018.9583 0 1620000 -3018.9626 -3018.9626 205.11893 -472.78897 516.3428 571.80296 -3018.9626 0 1620100 -3018.9626 -3018.9626 -2.4981932 -1.25765 -2.3978046 -3.839125 -3018.9626 0 1620200 -3018.9626 -3018.9626 -4.9680474 -0.19869211 -12.564816 -2.1406346 -3018.9626 0 1620300 -3018.9626 -3018.9626 0.57871082 0.3148699 0.98210092 0.43916165 -3018.9626 0 1620400 -3018.9626 -3018.9626 -0.40334234 -0.28958381 -1.0991039 0.17866072 -3018.9626 0 1620500 -3018.9626 -3018.9626 -0.00083590108 0.0023550576 0.0042430258 -0.0091057866 -3018.9626 0 1620600 -3018.9626 -3018.9626 1.4252569e-05 3.7806347e-06 1.7474628e-05 2.1502445e-05 -3018.9626 0 1620629 -3018.9626 -3018.9626 1.959618e-05 1.981089e-05 1.9290256e-05 1.9687394e-05 -3018.9626 0 Loop time of 2.78419 on 1 procs for 747 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 = -3018.92562657 -3018.96262683 -3018.96262683 Force two-norm initial, final = 13.8049 4.78368e-08 Force max component initial, final = 12.9857 1.88305e-08 Final line search alpha, max atom move = 1 1.88305e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0167 | 2.0167 | 2.0167 | 0.0 | 72.44 Neigh | 0.41488 | 0.41488 | 0.41488 | 0.0 | 14.90 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 4.79 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.03 Other | | 0.2181 | | | 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: 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 = 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 : 1620629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620629 -3018.3926 -3018.3926 3140.5055 -1446.0944 1353.4979 9514.113 -3018.3926 0 1620700 -3018.4101 -3018.4101 -63.058514 -193.89377 -376.1648 380.88304 -3018.4101 0 1620800 -3018.4105 -3018.4105 -4.8778244 -5.9113193 -6.8503398 -1.871814 -3018.4105 0 1620900 -3018.4105 -3018.4105 -2.7126987 -3.0870823 -3.984043 -1.0669708 -3018.4105 0 1621000 -3018.4105 -3018.4105 -0.11334947 -0.094055073 -0.088962645 -0.15703069 -3018.4105 0 1621100 -3018.4105 -3018.4105 -0.093024106 0.75060698 -0.2360495 -0.7936298 -3018.4105 0 1621200 -3018.4105 -3018.4105 -0.061450228 -0.0041347081 0.16715932 -0.3473753 -3018.4105 0 1621300 -3018.4105 -3018.4105 0.015477754 0.33799759 -0.13327022 -0.1582941 -3018.4105 0 1621387 -3018.4105 -3018.4105 -0.0074580764 0.00076138457 -0.0034006056 -0.019735008 -3018.4105 0 Loop time of 2.33516 on 1 procs for 758 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 = -3018.3925527 -3018.41049755 -3018.41049755 Force two-norm initial, final = 9.61548 3.30034e-05 Force max component initial, final = 9.04296 1.87575e-05 Final line search alpha, max atom move = 1 1.87575e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7908 | 1.7908 | 1.7908 | 0.0 | 76.69 Neigh | 0.25844 | 0.25844 | 0.25844 | 0.0 | 11.07 Comm | 0.056481 | 0.056481 | 0.056481 | 0.0 | 2.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.04 Other | | 0.2284 | | | 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: 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 = 157 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 : 1621387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621387 -3018.1014 -3018.1014 1744.1289 -600.57628 697.96447 5134.9984 -3018.1014 0 1621400 -3018.1057 -3018.1057 239.63218 95.574181 270.0781 353.24427 -3018.1057 0 1621500 -3018.1068 -3018.1068 -10.095156 45.041788 17.182282 -92.509538 -3018.1068 0 1621600 -3018.1068 -3018.1068 1.7249164 -2.386898 3.4584788 4.1031685 -3018.1068 0 1621673 -3018.1068 -3018.1068 0.7868181 0.61238649 1.1902252 0.55784265 -3018.1068 0 Loop time of 1.05322 on 1 procs for 286 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 = -3018.10135246 -3018.10680153 -3018.10680153 Force two-norm initial, final = 5.17044 0.0019773 Force max component initial, final = 4.88145 0.00113155 Final line search alpha, max atom move = 1 0.00113155 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69468 | 0.69468 | 0.69468 | 0.0 | 65.96 Neigh | 0.25047 | 0.25047 | 0.25047 | 0.0 | 23.78 Comm | 0.040872 | 0.040872 | 0.040872 | 0.0 | 3.88 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.03 Other | | 0.0668 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1621673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621673 -3018.0511 -3018.0511 294.31965 -207.91713 129.82003 961.05605 -3018.0511 0 1621700 -3018.0513 -3018.0513 -126.29716 -176.37419 -23.651575 -178.86571 -3018.0513 0 1621800 -3018.0513 -3018.0513 1.8915404 3.1892066 0.74680796 1.7386066 -3018.0513 0 1621900 -3018.0513 -3018.0513 1.6598549 1.7156922 1.8541481 1.4097244 -3018.0513 0 1621975 -3018.0513 -3018.0513 -0.6479554 -1.2131692 -0.2514972 -0.47919984 -3018.0513 0 Loop time of 1.15968 on 1 procs for 302 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 = -3018.05110987 -3018.05130497 -3018.05130497 Force two-norm initial, final = 0.981702 0.00143396 Force max component initial, final = 0.913681 0.00115339 Final line search alpha, max atom move = 1 0.00115339 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81446 | 0.81446 | 0.81446 | 0.0 | 70.23 Neigh | 0.19659 | 0.19659 | 0.19659 | 0.0 | 16.95 Comm | 0.067778 | 0.067778 | 0.067778 | 0.0 | 5.84 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.04 Other | | 0.08034 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1621975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621975 -3018.2422 -3018.2422 -1099.1728 420.81375 -456.47151 -3261.8607 -3018.2422 0 1622000 -3018.2441 -3018.2441 -602.33268 -1086.1885 -496.96007 -223.84952 -3018.2441 0 1622100 -3018.2443 -3018.2443 3.4577602 -1.0962608 2.3753154 9.0942262 -3018.2443 0 1622200 -3018.2443 -3018.2443 4.0342853 -2.054181 3.842832 10.314205 -3018.2443 0 1622300 -3018.2443 -3018.2443 -1.2586891 -1.0204526 -2.1391277 -0.61648692 -3018.2443 0 1622400 -3018.2443 -3018.2443 0.021652476 0.18608437 0.16391695 -0.28504389 -3018.2443 0 1622500 -3018.2443 -3018.2443 0.1363499 -0.025584152 0.24402609 0.19060776 -3018.2443 0 1622600 -3018.2443 -3018.2443 -0.00050829684 -0.0045220156 0.0023203943 0.00067673081 -3018.2443 0 1622700 -3018.2443 -3018.2443 -0.0015572343 0.0029360207 -0.0059753309 -0.0016323928 -3018.2443 0 1622800 -3018.2443 -3018.2443 -9.0030299e-05 -8.2983195e-05 -9.5377169e-05 -9.1730532e-05 -3018.2443 0 1622900 -3018.2443 -3018.2443 9.7432168e-08 9.6875564e-08 1.5888489e-08 1.7953245e-07 -3018.2443 0 1623000 -3018.2443 -3018.2443 4.8246167e-07 7.7845347e-07 7.7833201e-07 -1.0940047e-07 -3018.2443 0 1623057 -3018.2443 -3018.2443 -9.3262867e-08 -2.2946493e-07 -2.876468e-09 -4.7447202e-08 -3018.2443 0 Loop time of 3.12752 on 1 procs for 1082 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 = -3018.24216839 -3018.24429117 -3018.24429117 Force two-norm initial, final = 3.2782 2.41754e-10 Force max component initial, final = 3.10111 2.18143e-10 Final line search alpha, max atom move = 1 2.18143e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2901 | 2.2901 | 2.2901 | 0.0 | 73.22 Neigh | 0.35655 | 0.35655 | 0.35655 | 0.0 | 11.40 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 4.69 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.04 Other | | 0.3326 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1623057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623057 -3018.6739 -3018.6739 -2292.4257 1189.3449 -974.81895 -7091.8032 -3018.6739 0 1623100 -3018.6841 -3018.6841 85.916022 207.17494 -198.62647 249.19959 -3018.6841 0 1623200 -3018.6847 -3018.6847 7.640683 28.882003 2.5294731 -8.4894271 -3018.6847 0 1623300 -3018.6847 -3018.6847 1.2111649 -6.5472277 7.6575176 2.5232047 -3018.6847 0 1623400 -3018.6847 -3018.6847 3.1536133 -0.6248058 4.1857845 5.8998613 -3018.6847 0 1623500 -3018.6847 -3018.6847 -0.11756685 0.12517912 -0.90402454 0.42614488 -3018.6847 0 Loop time of 1.63841 on 1 procs for 443 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 = -3018.67393597 -3018.68471969 -3018.68471969 Force two-norm initial, final = 7.18207 0.00113116 Force max component initial, final = 6.74194 0.000859335 Final line search alpha, max atom move = 1 0.000859335 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 66.81 Neigh | 0.34902 | 0.34902 | 0.34902 | 0.0 | 21.30 Comm | 0.06415 | 0.06415 | 0.06415 | 0.0 | 3.92 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.03 Other | | 0.13 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1623500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623500 -3019.3447 -3019.3447 -3635.5201 1523.637 -1515.8028 -10914.395 -3019.3447 0 1623600 -3019.3703 -3019.3703 143.86032 295.12829 -114.39727 250.84993 -3019.3703 0 1623700 -3019.3706 -3019.3706 0.32709292 5.4673187 -5.7912046 1.3051646 -3019.3706 0 1623800 -3019.3706 -3019.3706 -63.906315 -109.70079 -20.940677 -61.077475 -3019.3706 0 1623900 -3019.3706 -3019.3706 -1.4812342 -2.46681 -1.1244018 -0.85249077 -3019.3706 0 1624000 -3019.3706 -3019.3706 -0.15715852 -1.1938301 1.5537906 -0.8314361 -3019.3706 0 1624100 -3019.3706 -3019.3706 0.25952837 0.61689478 0.39411988 -0.23242955 -3019.3706 0 1624200 -3019.3706 -3019.3706 0.40622942 0.94098975 -0.61486603 0.89256455 -3019.3706 0 1624248 -3019.3706 -3019.3706 0.046313751 0.08630776 0.088855623 -0.036222131 -3019.3706 0 Loop time of 2.75593 on 1 procs for 748 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 = -3019.34465878 -3019.3706332 -3019.3706332 Force two-norm initial, final = 11.0124 0.000177609 Force max component initial, final = 10.3747 8.44478e-05 Final line search alpha, max atom move = 1 8.44478e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8871 | 1.8871 | 1.8871 | 0.0 | 68.47 Neigh | 0.53776 | 0.53776 | 0.53776 | 0.0 | 19.51 Comm | 0.076947 | 0.076947 | 0.076947 | 0.0 | 2.79 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.03 Other | | 0.253 | | | 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: 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 = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624248 -3020.2503 -3020.2503 -4795.0333 1959.1076 -1991.9921 -14352.215 -3020.2503 0 1624300 -3020.295 -3020.295 206.04258 -314.43562 188.09221 744.47115 -3020.295 0 1624400 -3020.2965 -3020.2965 40.801966 -110.61228 129.73642 103.28176 -3020.2965 0 1624500 -3020.2965 -3020.2965 -39.30736 22.857621 -15.651152 -125.12855 -3020.2965 0 1624600 -3020.2965 -3020.2965 -0.55865999 -0.7634612 1.0189215 -1.9314403 -3020.2965 0 1624700 -3020.2965 -3020.2965 -0.26620742 -0.44864687 0.19262097 -0.54259637 -3020.2965 0 1624800 -3020.2965 -3020.2965 0.016443167 0.084899665 -0.16662707 0.13105691 -3020.2965 0 1624819 -3020.2965 -3020.2965 0.17000008 0.25173205 -0.086156683 0.34442488 -3020.2965 0 Loop time of 1.82357 on 1 procs for 571 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 = -3020.2502877 -3020.296529 -3020.296529 Force two-norm initial, final = 14.4846 0.000609719 Force max component initial, final = 13.64 0.000327338 Final line search alpha, max atom move = 1 0.000327338 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 61.08 Neigh | 0.50218 | 0.50218 | 0.50218 | 0.0 | 27.54 Comm | 0.055216 | 0.055216 | 0.055216 | 0.0 | 3.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.04 Other | | 0.1514 | | | 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: 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 = 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 : 1624819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624819 -3021.3765 -3021.3765 -5848.095 2439.2011 -2498.7521 -17484.734 -3021.3765 0 1624900 -3021.4453 -3021.4453 -398.15346 -594.64452 -549.70749 -50.108358 -3021.4453 0 1625000 -3021.4462 -3021.4462 32.000407 92.200941 -81.662647 85.462926 -3021.4462 0 1625100 -3021.4462 -3021.4462 4.5970522 -17.579633 32.427111 -1.0563213 -3021.4462 0 1625200 -3021.4462 -3021.4462 3.625491 2.1486037 5.0952612 3.6326081 -3021.4462 0 1625300 -3021.4462 -3021.4462 0.27643624 -1.9319816 1.7800131 0.98127726 -3021.4462 0 1625381 -3021.4462 -3021.4462 -0.010913235 0.80278766 -0.45964248 -0.37588488 -3021.4462 0 Loop time of 2.43501 on 1 procs for 562 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3021.37648194 -3021.44624082 -3021.44624082 Force two-norm initial, final = 17.6619 0.000950602 Force max component initial, final = 16.613 0.000762486 Final line search alpha, max atom move = 1 0.000762486 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4737 | 1.4737 | 1.4737 | 0.0 | 60.52 Neigh | 0.62107 | 0.62107 | 0.62107 | 0.0 | 25.51 Comm | 0.13139 | 0.13139 | 0.13139 | 0.0 | 5.40 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.03 Other | | 0.2079 | | | 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: 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 = 276 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625381 -3022.6901 -3022.6901 -6678.1761 2920.9322 -3052.6789 -19902.782 -3022.6901 0 1625400 -3022.7702 -3022.7702 1718.6089 4132.477 1436.6164 -413.26677 -3022.7702 0 1625500 -3022.7822 -3022.7822 -153.44867 -280.63641 -56.176297 -123.53329 -3022.7822 0 1625600 -3022.7824 -3022.7824 -4.3257468 -2.9135634 2.0032315 -12.066908 -3022.7824 0 1625700 -3022.7824 -3022.7824 8.7913824 24.720681 -2.8104089 4.4638757 -3022.7824 0 1625800 -3022.7824 -3022.7824 0.29200011 0.15401982 -0.27691442 0.99889495 -3022.7824 0 1625900 -3022.7824 -3022.7824 -0.05722978 0.15411592 -0.39158429 0.06577903 -3022.7824 0 1626000 -3022.7824 -3022.7824 -0.0037168954 0.001664222 0.012449391 -0.025264299 -3022.7824 0 1626100 -3022.7824 -3022.7824 -0.0025858776 -0.0011341767 -0.0019700717 -0.0046533843 -3022.7824 0 1626181 -3022.7824 -3022.7824 1.3027846e-07 2.8230562e-07 7.7071448e-08 3.1458316e-08 -3022.7824 0 Loop time of 2.08856 on 1 procs for 800 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 = -3022.6901494 -3022.78237908 -3022.78237908 Force two-norm initial, final = 20.1559 5.60801e-10 Force max component initial, final = 18.9048 2.68035e-10 Final line search alpha, max atom move = 1 2.68035e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4347 | 1.4347 | 1.4347 | 0.0 | 68.69 Neigh | 0.37264 | 0.37264 | 0.37264 | 0.0 | 17.84 Comm | 0.068918 | 0.068918 | 0.068918 | 0.0 | 3.30 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.05 Other | | 0.2111 | | | 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: 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 = 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 : 1626181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626181 -3024.1268 -3024.1268 -7343.5236 3085.6156 -3568.3989 -21547.787 -3024.1268 0 1626200 -3024.2192 -3024.2192 1842.2399 2735.7947 480.51561 2310.4095 -3024.2192 0 1626300 -3024.2341 -3024.2341 -28.08075 -223.13289 92.143564 46.74708 -3024.2341 0 1626400 -3024.2344 -3024.2344 -16.22993 -45.617435 -14.142137 11.06978 -3024.2344 0 1626500 -3024.2344 -3024.2344 7.1917233 6.2153192 7.9765874 7.3832634 -3024.2344 0 1626600 -3024.2344 -3024.2344 3.2488904 -9.1862033 1.8441056 17.088769 -3024.2344 0 1626700 -3024.2344 -3024.2344 -1.4998127 -1.8705562 -2.2808957 -0.34798614 -3024.2344 0 1626800 -3024.2344 -3024.2344 0.67451075 1.2597177 0.73139372 0.032420817 -3024.2344 0 1626900 -3024.2344 -3024.2344 0.84703315 1.1161594 0.69351308 0.73142695 -3024.2344 0 1627000 -3024.2344 -3024.2344 0.053832776 -0.042234193 0.081640144 0.12209238 -3024.2344 0 1627100 -3024.2344 -3024.2344 -0.079106816 -0.049437466 -0.1155878 -0.072295178 -3024.2344 0 1627200 -3024.2344 -3024.2344 0.10207337 0.096089728 0.099611795 0.11051858 -3024.2344 0 1627292 -3024.2344 -3024.2344 -0.0014960003 -0.0023206148 -0.0015658841 -0.00060150217 -3024.2344 0 Loop time of 3.08805 on 1 procs for 1111 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 = -3024.12676195 -3024.23438145 -3024.23438145 Force two-norm initial, final = 21.8311 3.25733e-06 Force max component initial, final = 20.4604 2.20244e-06 Final line search alpha, max atom move = 1 2.20244e-06 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1675 | 2.1675 | 2.1675 | 0.0 | 70.19 Neigh | 0.51206 | 0.51206 | 0.51206 | 0.0 | 16.58 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 4.88 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.04 Other | | 0.2562 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 236 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627292 -3025.5664 -3025.5664 -7012.3584 3466.3268 -3824.9996 -20678.402 -3025.5664 0 1627300 -3025.6373 -3025.6373 1419.5725 -544.8403 5312.2623 -508.70451 -3025.6373 0 1627400 -3025.6686 -3025.6686 43.664388 -43.148423 85.060902 89.080686 -3025.6686 0 1627500 -3025.6695 -3025.6695 3.2396443 -3.7763932 -36.585646 50.080972 -3025.6695 0 1627600 -3025.6695 -3025.6695 -4.2970659 2.0209481 -12.727547 -2.1845992 -3025.6695 0 1627700 -3025.6695 -3025.6695 -10.275244 -19.43971 13.677332 -25.063355 -3025.6695 0 1627800 -3025.6695 -3025.6695 0.23125132 -1.4928915 1.2201998 0.96644561 -3025.6695 0 1627900 -3025.6695 -3025.6695 -0.070040091 3.339465e-05 -0.48960361 0.27944995 -3025.6695 0 1628000 -3025.6695 -3025.6695 -0.092186336 -0.0068042462 -0.26970677 -4.7987817e-05 -3025.6695 0 1628100 -3025.6695 -3025.6695 0.0021910106 0.024457334 -0.19861863 0.18073433 -3025.6695 0 1628200 -3025.6695 -3025.6695 0.0015989748 0.0029019756 0.0061903304 -0.0042953816 -3025.6695 0 1628274 -3025.6695 -3025.6695 -1.9533866e-06 -2.257603e-05 2.0309964e-06 1.4684874e-05 -3025.6695 0 Loop time of 2.31779 on 1 procs for 982 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 = -3025.56642004 -3025.66951256 -3025.66951256 Force two-norm initial, final = 21.1191 8.58909e-08 Force max component initial, final = 19.6278 2.14184e-08 Final line search alpha, max atom move = 1 2.14184e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 73.59 Neigh | 0.30074 | 0.30074 | 0.30074 | 0.0 | 12.98 Comm | 0.085492 | 0.085492 | 0.085492 | 0.0 | 3.69 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.05 Other | | 0.2245 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 238 Dangerous builds = 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 : 1628274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628274 -3026.8104 -3026.8104 -6058.7557 3493.0875 -3919.2792 -17750.075 -3026.8104 0 1628300 -3026.8782 -3026.8782 -438.89565 -0.67761634 -620.11584 -695.89349 -3026.8782 0 1628400 -3026.8846 -3026.8846 -92.214687 -97.941462 -221.73002 43.027424 -3026.8846 0 1628500 -3026.8854 -3026.8854 -15.154662 -36.731905 -28.142894 19.410813 -3026.8854 0 1628600 -3026.8854 -3026.8854 -1.3900083 -0.80941088 -1.7948148 -1.5657992 -3026.8854 0 1628666 -3026.8854 -3026.8854 -0.40346201 -0.58423473 -0.39586773 -0.23028358 -3026.8854 0 Loop time of 1.16315 on 1 procs for 392 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 = -3026.81040955 -3026.88537432 -3026.88537432 Force two-norm initial, final = 18.3138 0.000889923 Force max component initial, final = 16.8425 0.00055411 Final line search alpha, max atom move = 1 0.00055411 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78926 | 0.78926 | 0.78926 | 0.0 | 67.86 Neigh | 0.26754 | 0.26754 | 0.26754 | 0.0 | 23.00 Comm | 0.033247 | 0.033247 | 0.033247 | 0.0 | 2.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.04 Other | | 0.07257 | | | 6.24 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: 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 = 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 : 1628666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628666 -3027.5946 -3027.5946 -3625.2089 3547.8458 -3598.2353 -10825.237 -3027.5946 0 1628700 -3027.6208 -3027.6208 -223.14174 -787.30441 -115.34266 233.22185 -3027.6208 0 1628800 -3027.623 -3027.623 15.235699 52.562281 8.714193 -15.569379 -3027.623 0 1628900 -3027.623 -3027.623 -10.864806 -16.831484 8.1133225 -23.876257 -3027.623 0 1629000 -3027.623 -3027.623 0.66964114 -0.82811437 2.9531922 -0.11615441 -3027.623 0 1629100 -3027.623 -3027.623 1.556319 1.316887 1.7076239 1.6444462 -3027.623 0 1629200 -3027.623 -3027.623 0.15672538 0.07052085 0.47207176 -0.072416454 -3027.623 0 1629300 -3027.623 -3027.623 0.48600689 0.66013015 0.1016569 0.69623362 -3027.623 0 1629400 -3027.623 -3027.623 0.52415962 0.8070469 0.41270926 0.35272271 -3027.623 0 1629500 -3027.623 -3027.623 0.018961026 0.089948684 -0.0089678454 -0.024097761 -3027.623 0 1629600 -3027.623 -3027.623 7.9341561e-05 -0.00055557303 0.00030509632 0.0004885014 -3027.623 0 1629700 -3027.623 -3027.623 1.2244403e-05 4.7017625e-06 3.0189707e-05 1.8417396e-06 -3027.623 0 1629800 -3027.623 -3027.623 3.2530017e-07 8.3779935e-07 3.5126307e-07 -2.1316192e-07 -3027.623 0 1629869 -3027.623 -3027.623 -6.027755e-08 -1.2478897e-07 4.4195665e-08 -1.0023934e-07 -3027.623 0 Loop time of 2.92456 on 1 procs for 1203 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 = -3027.59455781 -3027.62298745 -3027.62298745 Force two-norm initial, final = 11.7851 2.13153e-10 Force max component initial, final = 10.2688 1.18337e-10 Final line search alpha, max atom move = 1 1.18337e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2945 | 2.2945 | 2.2945 | 0.0 | 78.45 Neigh | 0.25688 | 0.25688 | 0.25688 | 0.0 | 8.78 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 4.07 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.04 Other | | 0.2525 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 180 Dangerous builds = 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 : 1629869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629869 -3027.6481 -3027.6481 -118.75189 3200.1476 -2950.6118 -605.79149 -3027.6481 0 1629900 -3027.6485 -3027.6485 -24.101248 -101.22046 48.674079 -19.75736 -3027.6485 0 1630000 -3027.6485 -3027.6485 -2.5339826 1.8166345 2.9349674 -12.35355 -3027.6485 0 1630100 -3027.6485 -3027.6485 1.0811269 0.84976466 0.70745261 1.6861634 -3027.6485 0 1630164 -3027.6485 -3027.6485 0.7552469 1.1052856 0.57680212 0.58365298 -3027.6485 0 Loop time of 1.01079 on 1 procs for 295 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 = -3027.6480978 -3027.64846245 -3027.64846245 Force two-norm initial, final = 4.17201 0.00132305 Force max component initial, final = 3.03518 0.0010482 Final line search alpha, max atom move = 1 0.0010482 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77341 | 0.77341 | 0.77341 | 0.0 | 76.52 Neigh | 0.11961 | 0.11961 | 0.11961 | 0.0 | 11.83 Comm | 0.035908 | 0.035908 | 0.035908 | 0.0 | 3.55 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.03 Other | | 0.08147 | | | 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: 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 = 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 : 1630164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630164 -3026.8523 -3026.8523 4192.6754 2628.5615 -1854.815 11804.28 -3026.8523 0 1630200 -3026.8804 -3026.8804 298.57097 370.28076 131.02298 394.40919 -3026.8804 0 1630300 -3026.8823 -3026.8823 338.33894 308.15842 313.41389 393.44451 -3026.8823 0 1630400 -3026.8823 -3026.8823 -36.877294 -19.761474 -65.962777 -24.907631 -3026.8823 0 1630500 -3026.8823 -3026.8823 2.515998 4.8403311 5.3658546 -2.6581917 -3026.8823 0 1630600 -3026.8823 -3026.8823 1.6534645 -4.3431871 5.2235829 4.0799976 -3026.8823 0 1630700 -3026.8823 -3026.8823 0.30002752 -0.11766046 0.12623762 0.89150539 -3026.8823 0 1630800 -3026.8823 -3026.8823 0.14991452 0.16283701 0.43380163 -0.14689507 -3026.8823 0 1630900 -3026.8823 -3026.8823 0.0023800156 -0.00072445386 0.0025520439 0.0053124567 -3026.8823 0 1630937 -3026.8823 -3026.8823 -0.012700551 -0.011517094 0.0010206692 -0.027605228 -3026.8823 0 Loop time of 2.33555 on 1 procs for 773 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 = -3026.85232453 -3026.8823157 -3026.8823157 Force two-norm initial, final = 12.1241 2.84624e-05 Force max component initial, final = 11.1957 2.61809e-05 Final line search alpha, max atom move = 1 2.61809e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6207 | 1.6207 | 1.6207 | 0.0 | 69.39 Neigh | 0.42324 | 0.42324 | 0.42324 | 0.0 | 18.12 Comm | 0.074256 | 0.074256 | 0.074256 | 0.0 | 3.18 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.04 Other | | 0.2162 | | | 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: 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 = 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 : 1630937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630937 -3025.3427 -3025.3427 8035.4157 1621.1274 -592.51785 23077.637 -3025.3427 0 1631000 -3025.448 -3025.448 1153.3747 224.95517 937.11639 2298.0527 -3025.448 0 1631100 -3025.4522 -3025.4522 30.362933 4.3201868 74.538017 12.230595 -3025.4522 0 1631200 -3025.4523 -3025.4523 14.891551 15.362016 18.043258 11.269381 -3025.4523 0 1631300 -3025.4523 -3025.4523 -15.875632 -7.9880173 -16.230088 -23.408791 -3025.4523 0 1631400 -3025.4523 -3025.4523 0.066827382 -0.082963489 0.33900054 -0.055554909 -3025.4523 0 1631500 -3025.4523 -3025.4523 -0.0052907022 0.029683756 -0.038908234 -0.0066476282 -3025.4523 0 1631600 -3025.4523 -3025.4523 -2.5556471e-05 -5.3976172e-05 -1.0081553e-05 -1.2611688e-05 -3025.4523 0 1631663 -3025.4523 -3025.4523 -7.6546138e-06 -1.5333521e-05 -3.4018104e-06 -4.22851e-06 -3025.4523 0 Loop time of 2.63235 on 1 procs for 726 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 = -3025.3427046 -3025.45228492 -3025.45228492 Force two-norm initial, final = 23.0084 1.54716e-08 Force max component initial, final = 21.8916 1.45513e-08 Final line search alpha, max atom move = 1 1.45513e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8235 | 1.8235 | 1.8235 | 0.0 | 69.27 Neigh | 0.49687 | 0.49687 | 0.49687 | 0.0 | 18.88 Comm | 0.099755 | 0.099755 | 0.099755 | 0.0 | 3.79 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.03 Other | | 0.2111 | | | 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: 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 = 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 : 1631663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631663 -3023.4299 -3023.4299 10594.157 308.99618 366.99124 31106.483 -3023.4299 0 1631700 -3023.6045 -3023.6045 -3499.501 -156.83004 -5720.6573 -4621.0158 -3023.6045 0 1631800 -3023.6183 -3023.6183 90.099478 14.618263 228.92088 26.759287 -3023.6183 0 1631900 -3023.6187 -3023.6187 -10.630862 26.402493 -0.69371837 -57.601361 -3023.6187 0 1632000 -3023.6187 -3023.6187 8.5300228 21.183836 2.8594725 1.5467604 -3023.6187 0 1632100 -3023.6187 -3023.6187 -1.033254 9.0911687 -10.589655 -1.6012755 -3023.6187 0 1632200 -3023.6187 -3023.6187 -1.0862484 -0.76829024 0.098352282 -2.5888072 -3023.6187 0 1632300 -3023.6187 -3023.6187 1.2563604 2.4039112 -0.49213907 1.8573091 -3023.6187 0 1632400 -3023.6187 -3023.6187 -0.05353386 0.008074017 -0.10944114 -0.059234461 -3023.6187 0 1632500 -3023.6187 -3023.6187 -0.07202132 0.014386507 -0.038048852 -0.19240162 -3023.6187 0 1632600 -3023.6187 -3023.6187 -0.0081639332 -0.019954318 0.0084276807 -0.012965162 -3023.6187 0 1632700 -3023.6187 -3023.6187 -0.0014760878 -0.0022435283 -0.0020335518 -0.0001511833 -3023.6187 0 1632800 -3023.6187 -3023.6187 -1.0799341e-05 -8.5095079e-06 -1.2198941e-05 -1.1689574e-05 -3023.6187 0 1632825 -3023.6187 -3023.6187 -2.3562789e-06 -3.7672878e-06 -9.6724517e-07 -2.3343039e-06 -3023.6187 0 Loop time of 3.77516 on 1 procs for 1162 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.42992387 -3023.61868283 -3023.61868283 Force two-norm initial, final = 30.9082 4.52251e-09 Force max component initial, final = 29.5175 3.57686e-09 Final line search alpha, max atom move = 1 3.57686e-09 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8109 | 2.8109 | 2.8109 | 0.0 | 74.46 Neigh | 0.44116 | 0.44116 | 0.44116 | 0.0 | 11.69 Comm | 0.13513 | 0.13513 | 0.13513 | 0.0 | 3.58 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.04 Other | | 0.3862 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 248 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632825 -3021.4143 -3021.4143 11573.264 -750.6999 912.2971 34558.194 -3021.4143 0 1632900 -3021.6382 -3021.6382 -84.902273 -146.02485 -496.404 387.72203 -3021.6382 0 1633000 -3021.6408 -3021.6408 -15.792058 -30.219366 -8.7895717 -8.3672347 -3021.6408 0 1633100 -3021.6408 -3021.6408 -23.689135 -11.828502 -39.547605 -19.691297 -3021.6408 0 1633200 -3021.6408 -3021.6408 -1.0086269 -1.0629418 -1.4160072 -0.54693157 -3021.6408 0 1633300 -3021.6408 -3021.6408 -0.022030247 -0.93115062 0.24640968 0.61865019 -3021.6408 0 1633400 -3021.6408 -3021.6408 0.0032927028 -0.054716859 0.05826118 0.0063337875 -3021.6408 0 1633500 -3021.6408 -3021.6408 0.0020114302 0.0027801572 -0.0015682212 0.0048223546 -3021.6408 0 1633600 -3021.6408 -3021.6408 -4.1018524e-06 3.6793082e-07 -3.3456629e-06 -9.327825e-06 -3021.6408 0 1633699 -3021.6408 -3021.6408 8.2587196e-08 6.5020032e-08 1.1817341e-07 6.4568143e-08 -3021.6408 0 Loop time of 3.15158 on 1 procs for 874 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 = -3021.41427778 -3021.64083241 -3021.64083241 Force two-norm initial, final = 34.3448 1.69053e-10 Force max component initial, final = 32.8075 1.12236e-10 Final line search alpha, max atom move = 1 1.12236e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2705 | 2.2705 | 2.2705 | 0.0 | 72.04 Neigh | 0.43722 | 0.43722 | 0.43722 | 0.0 | 13.87 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 4.02 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.03 Other | | 0.316 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1633699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633699 -3019.4813 -3019.4813 11513.036 -1384.857 1171.4497 34752.514 -3019.4813 0 1633700 -3019.4938 -3019.4938 -7617.3854 -9122.8965 -8183.3219 -5545.9377 -3019.4938 0 1633800 -3019.7035 -3019.7035 151.74424 -50.484309 391.79199 113.92504 -3019.7035 0 1633900 -3019.7054 -3019.7054 37.034886 46.543054 106.59076 -42.029161 -3019.7054 0 1634000 -3019.7054 -3019.7054 -7.9098241 -11.418757 -3.4270299 -8.8836852 -3019.7054 0 1634100 -3019.7054 -3019.7054 1.9032195 12.991701 -0.097517563 -7.1845249 -3019.7054 0 1634200 -3019.7054 -3019.7054 2.3399519 4.5002236 0.81917087 1.7004614 -3019.7054 0 1634300 -3019.7054 -3019.7054 -0.66323001 0.38334121 -1.7324421 -0.64058919 -3019.7054 0 1634400 -3019.7054 -3019.7054 -0.79082795 0.85440324 -1.9915051 -1.235382 -3019.7054 0 1634500 -3019.7054 -3019.7054 -0.0069682291 -0.24038403 0.11578541 0.10369394 -3019.7054 0 1634600 -3019.7054 -3019.7054 -5.0849722e-05 0.00021889555 0.00092933354 -0.0013007783 -3019.7054 0 1634622 -3019.7054 -3019.7054 0.0023620033 0.0023979289 0.00073978494 0.0039482959 -3019.7054 0 Loop time of 3.51871 on 1 procs for 923 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 = -3019.48127016 -3019.70542455 -3019.70542455 Force two-norm initial, final = 34.5355 4.44864e-06 Force max component initial, final = 33.0082 3.74993e-06 Final line search alpha, max atom move = 1 3.74993e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.536 | 2.536 | 2.536 | 0.0 | 72.07 Neigh | 0.55507 | 0.55507 | 0.55507 | 0.0 | 15.77 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 3.74 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.03 Other | | 0.2947 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 235 Dangerous builds = 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 : 1634622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634622 -3017.7302 -3017.7302 10680.731 -1807.727 1266.3052 32583.614 -3017.7302 0 1634700 -3017.9232 -3017.9232 -793.49929 -539.34033 -1198.4683 -642.68926 -3017.9232 0 1634800 -3017.926 -3017.926 -14.038638 55.857625 -134.94445 36.970914 -3017.926 0 1634900 -3017.9261 -3017.9261 31.855732 -1.4408941 21.057842 75.950247 -3017.9261 0 1635000 -3017.9261 -3017.9261 6.2647176 5.3347744 4.9011781 8.5582002 -3017.9261 0 1635100 -3017.9261 -3017.9261 -0.11796878 0.12191751 -0.54098351 0.065159661 -3017.9261 0 1635200 -3017.9261 -3017.9261 -0.14077429 0.23340669 -0.68226401 0.026534456 -3017.9261 0 1635300 -3017.9261 -3017.9261 -0.282958 0.082439619 -0.32602609 -0.60528753 -3017.9261 0 1635400 -3017.9261 -3017.9261 0.030824467 0.025316768 0.032292015 0.034864618 -3017.9261 0 1635500 -3017.9261 -3017.9261 -7.6391637e-05 -8.7040578e-05 -0.00010350469 -3.8629641e-05 -3017.9261 0 1635501 -3017.9261 -3017.9261 1.7645746e-05 1.8204818e-05 3.6004875e-05 -1.2724542e-06 -3017.9261 0 Loop time of 3.43826 on 1 procs for 879 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 = -3017.73019063 -3017.92606614 -3017.92606614 Force two-norm initial, final = 32.3863 7.90985e-08 Force max component initial, final = 30.9638 3.42298e-08 Final line search alpha, max atom move = 1 3.42298e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5619 | 2.5619 | 2.5619 | 0.0 | 74.51 Neigh | 0.46819 | 0.46819 | 0.46819 | 0.0 | 13.62 Comm | 0.13294 | 0.13294 | 0.13294 | 0.0 | 3.87 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.03 Other | | 0.2739 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1635501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635501 -3016.2089 -3016.2089 9464.6258 -1967.1978 1118.6147 29242.46 -3016.2089 0 1635600 -3016.3639 -3016.3639 269.04359 -656.11314 860.23216 603.01176 -3016.3639 0 1635700 -3016.3648 -3016.3648 -3.7253616 99.249915 -197.60079 87.174789 -3016.3648 0 1635800 -3016.3649 -3016.3649 12.455562 27.283931 -7.0611372 17.143894 -3016.3649 0 1635900 -3016.3649 -3016.3649 -6.9411004 -14.525955 -4.2227897 -2.0745562 -3016.3649 0 1636000 -3016.3649 -3016.3649 0.4619314 0.31597324 0.12558387 0.94423709 -3016.3649 0 1636100 -3016.3649 -3016.3649 -0.012268707 0.095892234 0.23546722 -0.36816557 -3016.3649 0 1636200 -3016.3649 -3016.3649 -0.00045196475 0.0012421359 0.0012297824 -0.0038278126 -3016.3649 0 1636300 -3016.3649 -3016.3649 1.6321129e-05 1.7024638e-05 1.5536845e-05 1.6401903e-05 -3016.3649 0 1636355 -3016.3649 -3016.3649 -5.7158101e-06 -5.7694069e-06 -6.6495018e-06 -4.7285217e-06 -3016.3649 0 Loop time of 3.25583 on 1 procs for 854 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3016.2088549 -3016.3648584 -3016.3648584 Force two-norm initial, final = 29.0525 9.52862e-09 Force max component initial, final = 27.8024 6.32457e-09 Final line search alpha, max atom move = 1 6.32457e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3424 | 2.3424 | 2.3424 | 0.0 | 71.94 Neigh | 0.45194 | 0.45194 | 0.45194 | 0.0 | 13.88 Comm | 0.1584 | 0.1584 | 0.1584 | 0.0 | 4.87 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.03 Other | | 0.3018 | | | 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: 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 = 227 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636355 -3014.9288 -3014.9288 7873.3264 -2092.7969 992.01057 24720.765 -3014.9288 0 1636400 -3015.0389 -3015.0389 -171.78964 -1921.6311 1105.86 300.40218 -3015.0389 0 1636500 -3015.0424 -3015.0424 8.053363 5.5282479 25.795585 -7.1637435 -3015.0424 0 1636600 -3015.0426 -3015.0426 -42.641719 -56.25484 -7.6666865 -64.003631 -3015.0426 0 1636700 -3015.0426 -3015.0426 2.8423775 -8.9713996 3.0032612 14.495271 -3015.0426 0 1636800 -3015.0426 -3015.0426 -0.085834499 -0.1835172 -1.6214685 1.5474822 -3015.0426 0 1636858 -3015.0426 -3015.0426 -0.23445242 0.034591019 0.027112664 -0.76506095 -3015.0426 0 Loop time of 2.34623 on 1 procs for 503 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 = -3014.92876837 -3015.04258115 -3015.04258115 Force two-norm initial, final = 24.6018 0.00134204 Force max component initial, final = 23.5139 0.000727704 Final line search alpha, max atom move = 1 0.000727704 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 56.67 Neigh | 0.75304 | 0.75304 | 0.75304 | 0.0 | 32.10 Comm | 0.12261 | 0.12261 | 0.12261 | 0.0 | 5.23 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.03 Other | | 0.1402 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 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 : 1636858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636858 -3013.8856 -3013.8856 6425.2577 -1882.7284 879.29766 20279.204 -3013.8856 0 1636900 -3013.9597 -3013.9597 1221.0335 1340.0982 806.29188 1516.7105 -3013.9597 0 1637000 -3013.9628 -3013.9628 -5.3913634 -65.866453 36.478524 13.213839 -3013.9628 0 1637100 -3013.9629 -3013.9629 -7.2570928 -41.236118 -17.429217 36.894057 -3013.9629 0 1637200 -3013.9629 -3013.9629 12.42586 8.281822 9.65863 19.337128 -3013.9629 0 1637300 -3013.9629 -3013.9629 -4.0682132 -1.2813488 -5.0823588 -5.8409321 -3013.9629 0 1637400 -3013.9629 -3013.9629 0.0018520679 0.012345446 0.0032247507 -0.010013993 -3013.9629 0 1637500 -3013.9629 -3013.9629 0.0093761482 -0.0027670409 0.011335088 0.019560397 -3013.9629 0 1637597 -3013.9629 -3013.9629 -0.00036381168 2.1726875e-05 -0.0007489769 -0.00036418502 -3013.9629 0 Loop time of 3.00291 on 1 procs for 739 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 = -3013.88558474 -3013.96288843 -3013.96288843 Force two-norm initial, final = 20.1914 8.19284e-07 Force max component initial, final = 19.2967 7.12896e-07 Final line search alpha, max atom move = 1 7.12896e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0664 | 2.0664 | 2.0664 | 0.0 | 68.81 Neigh | 0.54911 | 0.54911 | 0.54911 | 0.0 | 18.29 Comm | 0.1299 | 0.1299 | 0.1299 | 0.0 | 4.33 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.03 Other | | 0.2564 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 218 Dangerous builds = 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 : 1637597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637597 -3013.0738 -3013.0738 5049.2311 -1423.9781 660.16632 15911.505 -3013.0738 0 1637600 -3013.0806 -3013.0806 5883.6381 2086.6171 884.52972 14679.767 -3013.0806 0 1637700 -3013.121 -3013.121 -124.34289 -210.18618 -65.040861 -97.801636 -3013.121 0 1637800 -3013.1215 -3013.1215 -115.18572 -3.4363014 -53.477076 -288.64377 -3013.1215 0 1637900 -3013.1216 -3013.1216 -15.339007 -14.316602 -2.3356843 -29.364735 -3013.1216 0 1638000 -3013.1216 -3013.1216 1.3998165 1.5625055 0.79657482 1.8403691 -3013.1216 0 1638100 -3013.1216 -3013.1216 -0.097460108 0.14470602 -0.19529403 -0.24179231 -3013.1216 0 1638176 -3013.1216 -3013.1216 -0.042167137 0.047116254 -0.23964959 0.066031919 -3013.1216 0 Loop time of 2.42662 on 1 procs for 579 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 = -3013.07376843 -3013.12160417 -3013.12160417 Force two-norm initial, final = 15.8264 0.000320515 Force max component initial, final = 15.1455 0.000228167 Final line search alpha, max atom move = 1 0.000228167 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6178 | 1.6178 | 1.6178 | 0.0 | 66.67 Neigh | 0.47447 | 0.47447 | 0.47447 | 0.0 | 19.55 Comm | 0.078541 | 0.078541 | 0.078541 | 0.0 | 3.24 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.03 Other | | 0.2549 | | | 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: 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 = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638176 -3012.488 -3012.488 3532.1911 -1267.0414 423.00501 11440.61 -3012.488 0 1638200 -3012.5105 -3012.5105 -1093.5327 859.01296 -1811.2723 -2328.3388 -3012.5105 0 1638300 -3012.513 -3012.513 -37.666777 4.7252688 -89.242669 -28.482931 -3012.513 0 1638400 -3012.5132 -3012.5132 -31.018791 -23.510057 -90.483152 20.936835 -3012.5132 0 1638500 -3012.5132 -3012.5132 -0.14611056 0.18205283 -0.82586086 0.20547633 -3012.5132 0 1638600 -3012.5132 -3012.5132 3.5376504 5.9149104 4.4286694 0.26937164 -3012.5132 0 1638700 -3012.5132 -3012.5132 -0.11502498 -0.20193028 -0.19707482 0.053930162 -3012.5132 0 1638800 -3012.5132 -3012.5132 0.26729278 0.4680468 0.18458063 0.1492509 -3012.5132 0 1638900 -3012.5132 -3012.5132 -0.029220997 0.017998535 0.087994485 -0.19365601 -3012.5132 0 1639000 -3012.5132 -3012.5132 -0.0075723241 -0.013674047 -0.0035796229 -0.0054633023 -3012.5132 0 1639100 -3012.5132 -3012.5132 -0.0001709408 -0.0010576111 -0.00050826637 0.0010530551 -3012.5132 0 1639200 -3012.5132 -3012.5132 -2.8946329e-05 -1.9870109e-05 -0.0001086762 4.170732e-05 -3012.5132 0 1639217 -3012.5132 -3012.5132 2.0325527e-06 3.0262341e-05 -1.6133046e-05 -8.0316379e-06 -3012.5132 0 Loop time of 3.72585 on 1 procs for 1041 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 = -3012.48802537 -3012.51316592 -3012.51316592 Force two-norm initial, final = 11.3992 4.99563e-08 Force max component initial, final = 10.8927 2.88191e-08 Final line search alpha, max atom move = 1 2.88191e-08 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9259 | 2.9259 | 2.9259 | 0.0 | 78.53 Neigh | 0.36696 | 0.36696 | 0.36696 | 0.0 | 9.85 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 2.74 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.03 Other | | 0.3296 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1639217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639217 -3012.121 -3012.121 2222.4566 -793.18331 293.3436 7167.2097 -3012.121 0 1639300 -3012.1309 -3012.1309 51.616915 28.093819 73.492747 53.264179 -3012.1309 0 1639400 -3012.131 -3012.131 -5.733146 29.032137 -10.889345 -35.34223 -3012.131 0 1639500 -3012.131 -3012.131 -2.847286 -2.6405126 -6.7920893 0.89074386 -3012.131 0 1639600 -3012.131 -3012.131 -0.81895353 -6.6828716 6.2574065 -2.0313955 -3012.131 0 1639700 -3012.131 -3012.131 0.17192529 -0.48363227 0.54395335 0.4554548 -3012.131 0 1639800 -3012.131 -3012.131 0.056469818 0.067048001 -0.081130244 0.1834917 -3012.131 0 1639900 -3012.131 -3012.131 -0.13652045 -0.53596341 0.33876527 -0.21236321 -3012.131 0 1640000 -3012.131 -3012.131 -0.00085833463 0.0078625575 -0.0077586098 -0.0026789516 -3012.131 0 1640024 -3012.131 -3012.131 -0.0024314648 -0.0098383746 -0.0034360866 0.0059800666 -3012.131 0 Loop time of 2.90898 on 1 procs for 807 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 = -3012.12100855 -3012.13099927 -3012.13099927 Force two-norm initial, final = 7.13989 1.14891e-05 Force max component initial, final = 6.82527 9.37024e-06 Final line search alpha, max atom move = 1 9.37024e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2385 | 2.2385 | 2.2385 | 0.0 | 76.95 Neigh | 0.31477 | 0.31477 | 0.31477 | 0.0 | 10.82 Comm | 0.082844 | 0.082844 | 0.082844 | 0.0 | 2.85 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.2716 | | | 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: 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 = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640024 -3011.9696 -3011.9696 1087.0085 -55.693555 180.28053 3136.4386 -3011.9696 0 1640100 -3011.9713 -3011.9713 -18.980099 212.37441 -102.75644 -166.55826 -3011.9713 0 1640200 -3011.9714 -3011.9714 45.653285 43.130291 51.222683 42.60688 -3011.9714 0 1640300 -3011.9714 -3011.9714 2.3360219 1.907319 2.2394645 2.8612822 -3011.9714 0 1640400 -3011.9714 -3011.9714 -1.5467284 -2.009682 -2.6969559 0.066452798 -3011.9714 0 1640500 -3011.9714 -3011.9714 0.053748513 0.12457549 -0.098064345 0.13473439 -3011.9714 0 1640600 -3011.9714 -3011.9714 0.0014021414 0.0011470622 0.0023116582 0.00074770367 -3011.9714 0 1640700 -3011.9714 -3011.9714 7.7018892e-05 0.00018571958 0.0002875368 -0.00024219971 -3011.9714 0 1640800 -3011.9714 -3011.9714 -5.0458072e-08 -3.7845465e-07 3.5483121e-07 -1.2775077e-07 -3011.9714 0 1640864 -3011.9714 -3011.9714 -2.8244884e-08 -5.034603e-08 -6.5644614e-09 -2.7824161e-08 -3011.9714 0 Loop time of 3.05796 on 1 procs for 840 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.96955743 -3011.97139778 -3011.97139778 Force two-norm initial, final = 3.10054 9.40789e-11 Force max component initial, final = 2.98716 4.79526e-11 Final line search alpha, max atom move = 1 4.79526e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3344 | 2.3344 | 2.3344 | 0.0 | 76.34 Neigh | 0.29455 | 0.29455 | 0.29455 | 0.0 | 9.63 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 3.47 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.03 Other | | 0.3215 | | | 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: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 154 Dangerous builds = 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 : 1640864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640864 -3012.032 -3012.032 -394.76942 64.042331 -70.052638 -1178.2979 -3012.032 0 1640900 -3012.0322 -3012.0322 -55.233955 -19.975164 -69.090501 -76.636199 -3012.0322 0 1641000 -3012.0323 -3012.0323 -0.91202667 -1.1072497 -1.1276375 -0.50119287 -3012.0323 0 1641100 -3012.0323 -3012.0323 -0.042992569 -0.22104306 -0.025671523 0.11773687 -3012.0323 0 1641200 -3012.0323 -3012.0323 0.28786142 0.3719831 0.26756386 0.2240373 -3012.0323 0 1641300 -3012.0323 -3012.0323 0.0001834479 0.00022603792 -0.00092517123 0.001249477 -3012.0323 0 1641400 -3012.0323 -3012.0323 1.120289e-06 1.3900642e-06 1.0043192e-06 9.6648368e-07 -3012.0323 0 1641484 -3012.0323 -3012.0323 1.7026536e-08 5.1192654e-08 5.3101636e-08 -5.3214681e-08 -3012.0323 0 Loop time of 2.12831 on 1 procs for 620 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 = -3012.03201292 -3012.03226485 -3012.03226485 Force two-norm initial, final = 1.16391 1.08821e-10 Force max component initial, final = 1.12228 5.06849e-11 Final line search alpha, max atom move = 1 5.06849e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 76.89 Neigh | 0.19504 | 0.19504 | 0.19504 | 0.0 | 9.16 Comm | 0.075068 | 0.075068 | 0.075068 | 0.0 | 3.53 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.03 Other | | 0.2208 | | | 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: 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 = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641484 -3012.3087 -3012.3087 -1535.7777 563.84122 -149.18696 -5021.9873 -3012.3087 0 1641500 -3012.3132 -3012.3132 -95.696816 -118.52433 -78.921896 -89.644219 -3012.3132 0 1641600 -3012.3139 -3012.3139 -12.953666 -34.611483 13.583928 -17.833443 -3012.3139 0 1641700 -3012.3139 -3012.3139 4.5948267 7.5282245 1.1869104 5.0693453 -3012.3139 0 1641800 -3012.3139 -3012.3139 1.9382164 3.8790451 -2.4764701 4.4120743 -3012.3139 0 1641900 -3012.3139 -3012.3139 -0.33629604 -0.42846175 -0.24745146 -0.3329749 -3012.3139 0 1642000 -3012.3139 -3012.3139 -0.0042941792 -0.0079616168 0.00069864608 -0.0056195669 -3012.3139 0 1642100 -3012.3139 -3012.3139 -9.4085208e-06 -2.4817428e-05 -4.4103438e-05 4.0695303e-05 -3012.3139 0 1642200 -3012.3139 -3012.3139 -4.8363463e-08 -5.0490953e-08 6.2570719e-08 -1.5717016e-07 -3012.3139 0 1642254 -3012.3139 -3012.3139 1.2654152e-08 1.6546921e-08 4.1191457e-08 -1.977592e-08 -3012.3139 0 Loop time of 2.91239 on 1 procs for 770 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 = -3012.30873197 -3012.31392945 -3012.31392945 Force two-norm initial, final = 5.00267 5.64255e-11 Force max component initial, final = 4.78315 3.92293e-11 Final line search alpha, max atom move = 1 3.92293e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0122 | 2.0122 | 2.0122 | 0.0 | 69.09 Neigh | 0.41245 | 0.41245 | 0.41245 | 0.0 | 14.16 Comm | 0.18443 | 0.18443 | 0.18443 | 0.0 | 6.33 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.03 Other | | 0.3021 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1642254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642254 -3012.8024 -3012.8024 -2755.1751 976.68793 -330.35702 -8911.8561 -3012.8024 0 1642300 -3012.8182 -3012.8182 -100.98432 53.718815 -421.37517 64.703401 -3012.8182 0 1642400 -3012.819 -3012.819 12.22407 6.4683264 28.51328 1.6906049 -3012.819 0 1642500 -3012.819 -3012.819 3.0572816 9.3294025 1.1116526 -1.2692103 -3012.819 0 1642600 -3012.819 -3012.819 -0.98124805 -6.2176636 -4.4411234 7.7150429 -3012.819 0 1642700 -3012.819 -3012.819 -0.52111848 0.60972512 -3.2669517 1.0938712 -3012.819 0 1642800 -3012.819 -3012.819 0.00047165428 0.00033724216 0.0016157327 -0.00053801207 -3012.819 0 1642803 -3012.819 -3012.819 0.0022467622 0.016261585 0.00056160355 -0.010082902 -3012.819 0 Loop time of 2.13344 on 1 procs for 549 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 = -3012.80244262 -3012.81904347 -3012.81904347 Force two-norm initial, final = 8.87492 1.95877e-05 Force max component initial, final = 8.48728 1.54842e-05 Final line search alpha, max atom move = 1 1.54842e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4785 | 1.4785 | 1.4785 | 0.0 | 69.30 Neigh | 0.34203 | 0.34203 | 0.34203 | 0.0 | 16.03 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 6.21 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.03 Other | | 0.1795 | | | 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: 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 = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642803 -3013.5184 -3013.5184 -4033.5074 1116.4588 -521.36308 -12695.618 -3013.5184 0 1642900 -3013.5525 -3013.5525 -121.6663 18.490951 14.936855 -398.42671 -3013.5525 0 1643000 -3013.5528 -3013.5528 51.408192 64.822792 78.75764 10.644143 -3013.5528 0 1643100 -3013.5528 -3013.5528 1.5719518 7.8324871 2.3240696 -5.4407014 -3013.5528 0 1643200 -3013.5528 -3013.5528 -1.8973178 -1.5542246 -3.5470277 -0.59070114 -3013.5528 0 1643300 -3013.5528 -3013.5528 -0.66246071 -2.0419007 0.017438318 0.037080301 -3013.5528 0 1643400 -3013.5528 -3013.5528 -0.043183703 0.048617267 0.013203642 -0.19137202 -3013.5528 0 1643463 -3013.5528 -3013.5528 0.024677938 0.026105602 0.060930084 -0.013001871 -3013.5528 0 Loop time of 1.87307 on 1 procs for 660 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 = -3013.51840433 -3013.55279832 -3013.55279832 Force two-norm initial, final = 12.622 8.96096e-05 Force max component initial, final = 12.0889 5.8006e-05 Final line search alpha, max atom move = 1 5.8006e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 70.97 Neigh | 0.34004 | 0.34004 | 0.34004 | 0.0 | 18.15 Comm | 0.062643 | 0.062643 | 0.062643 | 0.0 | 3.34 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.04 Other | | 0.1402 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643463 -3014.4636 -3014.4636 -5191.515 1432.7791 -658.42771 -16348.896 -3014.4636 0 1643500 -3014.5184 -3014.5184 -206.94297 -153.38353 -183.62881 -283.81656 -3014.5184 0 1643600 -3014.5218 -3014.5218 -100.59804 -235.56141 -94.904065 28.671365 -3014.5218 0 1643700 -3014.5218 -3014.5218 -7.2625856 6.2261129 -8.3517315 -19.662138 -3014.5218 0 1643800 -3014.5218 -3014.5218 -1.2479816 -12.765078 12.012633 -2.9914995 -3014.5218 0 1643900 -3014.5218 -3014.5218 -1.0430634 -1.5269249 -1.1720605 -0.43020494 -3014.5218 0 1644000 -3014.5218 -3014.5218 0.37824637 1.0672891 -0.099650516 0.16710056 -3014.5218 0 1644100 -3014.5218 -3014.5218 0.44280077 0.95837436 1.1803076 -0.81027963 -3014.5218 0 1644200 -3014.5218 -3014.5218 -0.068212433 -0.57091009 0.15615241 0.21012037 -3014.5218 0 1644300 -3014.5218 -3014.5218 0.11579406 0.40026677 -0.027487592 -0.025397004 -3014.5218 0 1644400 -3014.5218 -3014.5218 -0.081523109 -0.05355303 -0.062306038 -0.12871026 -3014.5218 0 1644500 -3014.5218 -3014.5218 0.026763555 0.013730611 0.040325548 0.026234505 -3014.5218 0 1644600 -3014.5218 -3014.5218 -0.001412353 -0.0003125544 -0.0034513654 -0.00047313932 -3014.5218 0 1644700 -3014.5218 -3014.5218 -4.8363215e-06 -3.5225586e-05 1.4676733e-05 6.0398885e-06 -3014.5218 0 1644800 -3014.5218 -3014.5218 -3.5031995e-08 2.5129878e-09 -6.9626742e-08 -3.7982232e-08 -3014.5218 0 1644900 -3014.5218 -3014.5218 1.8842647e-07 1.7884783e-07 1.7788966e-07 2.0854193e-07 -3014.5218 0 Loop time of 3.0162 on 1 procs for 1437 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 = -3014.46357794 -3014.5218465 -3014.5218465 Force two-norm initial, final = 16.2566 3.24745e-10 Force max component initial, final = 15.5639 1.9853e-10 Final line search alpha, max atom move = 1 1.9853e-10 Iterations, force evaluations = 1437 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3765 | 2.3765 | 2.3765 | 0.0 | 78.79 Neigh | 0.28296 | 0.28296 | 0.28296 | 0.0 | 9.38 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 3.78 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.06 Other | | 0.2406 | | | 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: 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 = 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 : 1644900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644900 -3015.6437 -3015.6437 -6372.3629 1587.5299 -851.98508 -19852.634 -3015.6437 0 1645000 -3015.7304 -3015.7304 200.25346 900.35203 -342.89645 43.304805 -3015.7304 0 1645100 -3015.7315 -3015.7315 -8.5805314 -56.302019 40.834013 -10.273588 -3015.7315 0 1645200 -3015.7315 -3015.7315 71.20172 -48.762353 165.44942 96.918096 -3015.7315 0 1645300 -3015.7315 -3015.7315 2.9082548 2.5627116 4.6528533 1.5091993 -3015.7315 0 1645388 -3015.7315 -3015.7315 0.13352969 0.7150046 -0.44307624 0.12866072 -3015.7315 0 Loop time of 1.70026 on 1 procs for 488 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 = -3015.64365894 -3015.73149536 -3015.73149536 Force two-norm initial, final = 19.7362 0.00109928 Force max component initial, final = 18.8939 0.000680197 Final line search alpha, max atom move = 1 0.000680197 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 60.37 Neigh | 0.4132 | 0.4132 | 0.4132 | 0.0 | 24.30 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 6.12 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.04 Other | | 0.1558 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1645388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645388 -3017.0611 -3017.0611 -7627.9807 1513.5666 -1123.4079 -23274.101 -3017.0611 0 1645400 -3017.1584 -3017.1584 -19.609246 633.96656 -210.65693 -482.13736 -3017.1584 0 1645500 -3017.1823 -3017.1823 204.48577 2193.947 -3216.3469 1635.8571 -3017.1823 0 1645600 -3017.1834 -3017.1834 0.48019943 44.15992 23.858476 -66.577798 -3017.1834 0 1645700 -3017.1835 -3017.1835 -1.7057097 -1.4067075 -6.6526069 2.9421853 -3017.1835 0 1645800 -3017.1835 -3017.1835 -0.26010741 -0.34187039 -0.16991378 -0.26853806 -3017.1835 0 1645832 -3017.1835 -3017.1835 0.11584846 -0.026379728 0.15325643 0.22066867 -3017.1835 0 Loop time of 1.33841 on 1 procs for 444 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 = -3017.06111627 -3017.18345972 -3017.18345972 Force two-norm initial, final = 23.1161 0.000344048 Force max component initial, final = 22.1421 0.000209937 Final line search alpha, max atom move = 1 0.000209937 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74779 | 0.74779 | 0.74779 | 0.0 | 55.87 Neigh | 0.41991 | 0.41991 | 0.41991 | 0.0 | 31.37 Comm | 0.061522 | 0.061522 | 0.061522 | 0.0 | 4.60 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.1083 | | | 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: 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 = 248 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645832 -3018.7076 -3018.7076 -8490.7784 1621.4114 -1035.7548 -26057.992 -3018.7076 0 1645900 -3018.8599 -3018.8599 -608.15196 -795.66287 -466.9393 -561.8537 -3018.8599 0 1646000 -3018.8648 -3018.8648 30.754322 26.336343 81.003943 -15.077319 -3018.8648 0 1646100 -3018.8648 -3018.8648 4.0047947 -0.30420786 -7.8536192 20.172211 -3018.8648 0 1646200 -3018.8648 -3018.8648 -0.64153923 -0.91794631 -1.2384743 0.23180296 -3018.8648 0 1646300 -3018.8648 -3018.8648 -2.8990797 -2.8813318 -6.626293 0.81038582 -3018.8648 0 1646351 -3018.8648 -3018.8648 0.21285372 -0.083697819 -0.0019880309 0.724247 -3018.8648 0 Loop time of 1.57103 on 1 procs for 519 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 = -3018.70759876 -3018.86482312 -3018.86482312 Force two-norm initial, final = 25.8802 0.000881288 Force max component initial, final = 24.78 0.000688744 Final line search alpha, max atom move = 1 0.000688744 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98663 | 0.98663 | 0.98663 | 0.0 | 62.80 Neigh | 0.36642 | 0.36642 | 0.36642 | 0.0 | 23.32 Comm | 0.083389 | 0.083389 | 0.083389 | 0.0 | 5.31 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.05 Other | | 0.1336 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1646351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646351 -3020.5504 -3020.5504 -9164.298 1365.0553 -963.3531 -27894.596 -3020.5504 0 1646400 -3020.7291 -3020.7291 1014.5071 811.86493 650.73726 1580.9192 -3020.7291 0 1646500 -3020.7361 -3020.7361 10.730625 -6.5501054 -3.5012278 42.243207 -3020.7361 0 1646600 -3020.7362 -3020.7362 14.166428 -59.407992 104.79485 -2.8875732 -3020.7362 0 1646700 -3020.7362 -3020.7362 25.098456 3.4145262 19.824212 52.05663 -3020.7362 0 1646800 -3020.7362 -3020.7362 -0.035540481 1.1221427 0.052085495 -1.2808496 -3020.7362 0 1646900 -3020.7362 -3020.7362 -0.085304548 1.1050629 0.073097603 -1.4340742 -3020.7362 0 1647000 -3020.7362 -3020.7362 0.14461627 0.012805191 0.24768105 0.17336256 -3020.7362 0 1647100 -3020.7362 -3020.7362 -3.4696546e-06 -1.7433564e-05 1.0472251e-05 -3.447651e-06 -3020.7362 0 1647146 -3020.7362 -3020.7362 2.9800675e-06 9.5819863e-06 4.9660214e-06 -5.6078051e-06 -3020.7362 0 Loop time of 3.40288 on 1 procs for 795 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 = -3020.55041805 -3020.73620606 -3020.73620606 Force two-norm initial, final = 27.7114 1.16197e-08 Force max component initial, final = 26.5138 9.10222e-09 Final line search alpha, max atom move = 1 9.10222e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.169 | 2.169 | 2.169 | 0.0 | 63.74 Neigh | 0.7981 | 0.7981 | 0.7981 | 0.0 | 23.45 Comm | 0.088872 | 0.088872 | 0.088872 | 0.0 | 2.61 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.04 Other | | 0.3453 | | | 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: 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 = 294 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 : 1647146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647146 -3022.5094 -3022.5094 -9580.7272 818.56089 -848.70841 -28712.034 -3022.5094 0 1647200 -3022.702 -3022.702 -2047.3074 -1628.7903 -3027.2441 -1485.8879 -3022.702 0 1647300 -3022.7092 -3022.7092 -345.08481 -756.22103 -289.05334 10.019954 -3022.7092 0 1647400 -3022.7094 -3022.7094 11.728208 46.285246 9.9635484 -21.06417 -3022.7094 0 1647500 -3022.7095 -3022.7095 10.574564 11.630927 15.921576 4.1711883 -3022.7095 0 1647600 -3022.7095 -3022.7095 6.253514 1.7701149 10.202315 6.7881122 -3022.7095 0 1647700 -3022.7095 -3022.7095 -0.23694026 -0.97727178 -0.37285401 0.639305 -3022.7095 0 1647749 -3022.7095 -3022.7095 0.05981867 0.15287119 -0.090685854 0.11727067 -3022.7095 0 Loop time of 2.09414 on 1 procs for 603 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 = -3022.50941125 -3022.70948156 -3022.70948156 Force two-norm initial, final = 28.5117 0.000222272 Force max component initial, final = 27.2773 0.000145141 Final line search alpha, max atom move = 1 0.000145141 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3441 | 1.3441 | 1.3441 | 0.0 | 64.19 Neigh | 0.4494 | 0.4494 | 0.4494 | 0.0 | 21.46 Comm | 0.074218 | 0.074218 | 0.074218 | 0.0 | 3.54 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.05 Other | | 0.2252 | | | 10.75 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: 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 = 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 : 1647749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647749 -3024.4474 -3024.4474 -9360.0497 29.1184 -566.3661 -27542.901 -3024.4474 0 1647800 -3024.6227 -3024.6227 -5140.585 -2238.5745 -9317.9315 -3865.2488 -3024.6227 0 1647900 -3024.6329 -3024.6329 56.273145 -202.53348 107.88225 263.47067 -3024.6329 0 1648000 -3024.6329 -3024.6329 -65.257627 -39.16313 -33.151902 -123.45785 -3024.6329 0 1648100 -3024.6329 -3024.6329 5.0481673 -3.4515085 11.72309 6.8729204 -3024.6329 0 1648200 -3024.6329 -3024.6329 -25.931127 -10.416156 -21.238718 -46.138507 -3024.6329 0 1648300 -3024.6329 -3024.6329 -0.035891834 -0.094914948 0.015070203 -0.027830758 -3024.6329 0 1648369 -3024.6329 -3024.6329 -0.035844182 -0.09158107 -0.039857497 0.02390602 -3024.6329 0 Loop time of 2.71064 on 1 procs for 620 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 = -3024.44735196 -3024.63294704 -3024.63294704 Force two-norm initial, final = 27.3461 0.000108596 Force max component initial, final = 26.1534 8.69091e-05 Final line search alpha, max atom move = 1 8.69091e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6698 | 1.6698 | 1.6698 | 0.0 | 61.60 Neigh | 0.61891 | 0.61891 | 0.61891 | 0.0 | 22.83 Comm | 0.14968 | 0.14968 | 0.14968 | 0.0 | 5.52 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.04 Other | | 0.271 | | | 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: 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 = 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 : 1648369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648369 -3026.1434 -3026.1434 -7938.7393 -771.66692 291.24585 -23335.797 -3026.1434 0 1648400 -3026.2663 -3026.2663 -1216.6454 656.63365 508.68642 -4815.2564 -3026.2663 0 1648500 -3026.2757 -3026.2757 61.09646 79.575194 69.641027 34.073159 -3026.2757 0 1648600 -3026.2765 -3026.2765 -9.0706019 -8.3272512 11.106377 -29.990932 -3026.2765 0 1648700 -3026.2765 -3026.2765 -12.647858 -45.512983 12.082326 -4.5129179 -3026.2765 0 1648800 -3026.2765 -3026.2765 -7.9953722 -24.562183 2.6240375 -2.0479706 -3026.2765 0 1648900 -3026.2765 -3026.2765 -9.4076558 -15.282482 -10.777369 -2.1631163 -3026.2765 0 1649000 -3026.2765 -3026.2765 -0.25263285 -0.50020201 -0.11758837 -0.14010817 -3026.2765 0 1649100 -3026.2765 -3026.2765 0.0035712207 0.0019783933 0.0016507594 0.0070845092 -3026.2765 0 1649200 -3026.2765 -3026.2765 9.8807836e-05 9.0660983e-05 9.614161e-05 0.00010962092 -3026.2765 0 1649300 -3026.2765 -3026.2765 5.9725471e-08 -7.7355984e-07 4.2409866e-06 -3.2882503e-06 -3026.2765 0 1649400 -3026.2765 -3026.2765 -1.0485765e-06 -6.0780662e-07 -1.1327543e-06 -1.4051686e-06 -3026.2765 0 1649423 -3026.2765 -3026.2765 -4.6597435e-09 2.2022125e-08 3.5580974e-08 -7.158233e-08 -3026.2765 0 Loop time of 4.15712 on 1 procs for 1054 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 = -3026.14336014 -3026.27653507 -3026.27653507 Force two-norm initial, final = 23.1936 1.11876e-10 Force max component initial, final = 22.1481 6.79447e-11 Final line search alpha, max atom move = 1 6.79447e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.952 | 2.952 | 2.952 | 0.0 | 71.01 Neigh | 0.63498 | 0.63498 | 0.63498 | 0.0 | 15.27 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 3.20 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.01 Modify | 0.01249 | 0.01249 | 0.01249 | 0.0 | 0.30 Other | | 0.4242 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 286 Dangerous builds = 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 : 1649423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649423 -3027.3106 -3027.3106 -5396.0213 -1841.5594 1119.579 -15466.083 -3027.3106 0 1649500 -3027.3674 -3027.3674 331.97128 599.01214 -281.88927 678.79098 -3027.3674 0 1649600 -3027.3688 -3027.3688 -20.854767 -19.67568 -16.523041 -26.365581 -3027.3688 0 1649700 -3027.3688 -3027.3688 -24.79653 -33.22828 -25.853483 -15.307827 -3027.3688 0 1649800 -3027.3688 -3027.3688 -1.4013145 0.93477259 -4.4786609 -0.66005533 -3027.3688 0 1649900 -3027.3688 -3027.3688 -1.2899175 -1.3551421 -5.8051118 3.2905016 -3027.3688 0 1650000 -3027.3688 -3027.3688 -1.1683193 -0.65899083 -1.2004553 -1.6455119 -3027.3688 0 1650100 -3027.3688 -3027.3688 -0.056052166 -0.14653381 0.063710957 -0.085333641 -3027.3688 0 1650192 -3027.3688 -3027.3688 -2.3960562e-06 2.0086614e-06 -9.4638162e-06 2.6698613e-07 -3027.3688 0 Loop time of 3.18161 on 1 procs for 769 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 = -3027.31056382 -3027.36883861 -3027.36883861 Force two-norm initial, final = 15.5205 1.74262e-08 Force max component initial, final = 14.6733 8.97627e-09 Final line search alpha, max atom move = 1 8.97627e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.108 | 2.108 | 2.108 | 0.0 | 66.26 Neigh | 0.59456 | 0.59456 | 0.59456 | 0.0 | 18.69 Comm | 0.15448 | 0.15448 | 0.15448 | 0.0 | 4.86 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.009438 | 0.009438 | 0.009438 | 0.0 | 0.30 Other | | 0.3147 | | | 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: 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 = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650192 -3027.6999 -3027.6999 -1815.1465 -2904.3133 2289.0531 -4830.1791 -3027.6999 0 1650200 -3027.7037 -3027.7037 36.065003 309.62367 742.07493 -943.50358 -3027.7037 0 1650300 -3027.7054 -3027.7054 -3.3201644 -32.85746 -44.793084 67.690051 -3027.7054 0 1650400 -3027.7054 -3027.7054 4.886706 5.5258956 -6.0505518 15.184774 -3027.7054 0 1650500 -3027.7054 -3027.7054 0.31285553 3.616972 -4.8872358 2.2088304 -3027.7054 0 1650600 -3027.7054 -3027.7054 1.3573648 1.1884427 0.53994761 2.343704 -3027.7054 0 1650700 -3027.7054 -3027.7054 -0.059888683 -0.024002028 0.052576737 -0.20824076 -3027.7054 0 1650800 -3027.7054 -3027.7054 -0.05530445 -0.17420729 -0.07614195 0.08443589 -3027.7054 0 1650816 -3027.7054 -3027.7054 -0.042991863 -0.17924932 -0.049118617 0.09939235 -3027.7054 0 Loop time of 2.36813 on 1 procs for 624 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 = -3027.69985895 -3027.70541783 -3027.70541783 Force two-norm initial, final = 5.94822 0.000349663 Force max component initial, final = 4.58145 0.000170016 Final line search alpha, max atom move = 1 0.000170016 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7559 | 1.7559 | 1.7559 | 0.0 | 74.15 Neigh | 0.26568 | 0.26568 | 0.26568 | 0.0 | 11.22 Comm | 0.092286 | 0.092286 | 0.092286 | 0.0 | 3.90 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.05 Other | | 0.2528 | | | 10.68 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: 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 = 124 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650816 -3027.2591 -3027.2591 2099.2495 -3842.9884 3460.8196 6679.9173 -3027.2591 0 1650900 -3027.2696 -3027.2696 19.096655 8.1346126 -35.808263 84.963615 -3027.2696 0 1651000 -3027.2697 -3027.2697 -14.545694 25.116007 -40.420548 -28.332541 -3027.2697 0 1651100 -3027.2697 -3027.2697 24.473107 33.304537 22.505304 17.609481 -3027.2697 0 1651200 -3027.2697 -3027.2697 -1.2482896 -2.084926 -0.31770853 -1.3422341 -3027.2697 0 1651300 -3027.2697 -3027.2697 -1.4150765 -1.3303022 0.38111668 -3.2960439 -3027.2697 0 1651400 -3027.2697 -3027.2697 0.0035546491 0.025031954 -0.015159495 0.00079148748 -3027.2697 0 1651500 -3027.2697 -3027.2697 8.2383471e-05 -1.1877608e-05 0.00016461586 9.4412159e-05 -3027.2697 0 1651569 -3027.2697 -3027.2697 -9.3899702e-08 6.6395173e-08 1.3771894e-07 -4.8581322e-07 -3027.2697 0 Loop time of 2.05726 on 1 procs for 753 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 = -3027.25910142 -3027.26972687 -3027.26972687 Force two-norm initial, final = 8.26752 6.14233e-10 Force max component initial, final = 6.33545 4.60744e-10 Final line search alpha, max atom move = 1 4.60744e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.334 | 1.334 | 1.334 | 0.0 | 64.84 Neigh | 0.44204 | 0.44204 | 0.44204 | 0.0 | 21.49 Comm | 0.073478 | 0.073478 | 0.073478 | 0.0 | 3.57 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.05 Other | | 0.2064 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1651569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651569 -3026.1804 -3026.1804 5598.8136 -3937.2877 4267.3978 16466.331 -3026.1804 0 1651600 -3026.2332 -3026.2332 -1108.3387 -1307.4763 -861.83093 -1155.709 -3026.2332 0 1651700 -3026.2381 -3026.2381 16.922852 433.73019 -189.87237 -193.08926 -3026.2381 0 1651800 -3026.2384 -3026.2384 43.856803 69.228651 37.562021 24.779736 -3026.2384 0 1651900 -3026.2384 -3026.2384 4.1790389 14.644904 -12.086797 9.9790097 -3026.2384 0 1652000 -3026.2384 -3026.2384 -0.55051423 -0.64311079 -8.4612209 7.452789 -3026.2384 0 1652100 -3026.2384 -3026.2384 -0.10047981 -1.4725271 0.37255469 0.79853302 -3026.2384 0 1652200 -3026.2384 -3026.2384 -0.45615505 -1.0972781 0.21556841 -0.48675545 -3026.2384 0 1652276 -3026.2384 -3026.2384 0.13703452 0.12643651 -0.068864347 0.35353139 -3026.2384 0 Loop time of 2.50557 on 1 procs for 707 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 = -3026.18042935 -3026.23835785 -3026.23835785 Force two-norm initial, final = 17.2788 0.000371959 Force max component initial, final = 15.6186 0.000335309 Final line search alpha, max atom move = 1 0.000335309 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7356 | 1.7356 | 1.7356 | 0.0 | 69.27 Neigh | 0.36893 | 0.36893 | 0.36893 | 0.0 | 14.72 Comm | 0.1638 | 0.1638 | 0.1638 | 0.0 | 6.54 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.04 Other | | 0.2358 | | | 9.41 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: 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 = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652276 -3024.773 -3024.773 7643.3326 -4149.1069 4516.1406 22562.964 -3024.773 0 1652300 -3024.8629 -3024.8629 -42.561135 768.56453 432.72528 -1328.9732 -3024.8629 0 1652400 -3024.8752 -3024.8752 97.530173 -9.6690175 223.3417 78.91784 -3024.8752 0 1652500 -3024.8757 -3024.8757 -55.803681 -37.064878 -35.004511 -95.341655 -3024.8757 0 1652600 -3024.8757 -3024.8757 22.868506 30.327823 58.543352 -20.265656 -3024.8757 0 1652700 -3024.8757 -3024.8757 -13.610081 -16.589674 -7.3262544 -16.914315 -3024.8757 0 1652800 -3024.8757 -3024.8757 -0.0062095184 0.019604871 0.011417816 -0.049651242 -3024.8757 0 1652900 -3024.8757 -3024.8757 -0.0022473777 -0.0013286603 -0.0031783663 -0.0022351064 -3024.8757 0 1653000 -3024.8757 -3024.8757 -1.9392428e-07 5.65146e-07 2.9265169e-07 -1.4395705e-06 -3024.8757 0 1653036 -3024.8757 -3024.8757 -1.5562743e-07 -1.472898e-07 -4.1799604e-08 -2.7779288e-07 -3024.8757 0 Loop time of 3.09016 on 1 procs for 760 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 = -3024.77301685 -3024.87568014 -3024.87568014 Force two-norm initial, final = 23.1569 1.14057e-09 Force max component initial, final = 21.4063 2.63533e-10 Final line search alpha, max atom move = 1 2.63533e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1399 | 2.1399 | 2.1399 | 0.0 | 69.25 Neigh | 0.56145 | 0.56145 | 0.56145 | 0.0 | 18.17 Comm | 0.098924 | 0.098924 | 0.098924 | 0.0 | 3.20 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.02 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.04 Other | | 0.2881 | | | 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: 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 = 223 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653036 -3025.9488 -3025.9488 -5724.7377 -1125.0454 333.40105 -16382.569 -3025.9488 0 1653100 -3026.0111 -3026.0111 659.10723 1103.9321 -91.373432 964.76304 -3026.0111 0 1653200 -3026.0123 -3026.0123 22.6753 23.859758 -14.796072 58.962215 -3026.0123 0 1653300 -3026.0124 -3026.0124 17.868276 110.61504 -12.61724 -44.392971 -3026.0124 0 1653400 -3026.0124 -3026.0124 0.050079165 0.10889906 0.10965652 -0.068318092 -3026.0124 0 1653500 -3026.0124 -3026.0124 -0.0076115229 -0.036463011 -0.011872977 0.02550142 -3026.0124 0 1653598 -3026.0124 -3026.0124 -0.0051768028 -0.002613709 -0.0049725597 -0.0079441398 -3026.0124 0 Loop time of 2.38108 on 1 procs for 562 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 = -3025.9487771 -3026.01236069 -3026.01236069 Force two-norm initial, final = 16.3187 9.45683e-06 Force max component initial, final = 15.5477 7.53963e-06 Final line search alpha, max atom move = 1 7.53963e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6275 | 1.6275 | 1.6275 | 0.0 | 68.35 Neigh | 0.44381 | 0.44381 | 0.44381 | 0.0 | 18.64 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 5.82 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.1702 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 203 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653598 -3024.5278 -3024.5278 7741.3939 -4416.5171 5015.4746 22625.224 -3024.5278 0 1653600 -3024.5353 -3024.5353 740.09809 4095.1031 2177.8519 -4052.6607 -3024.5353 0 1653700 -3024.6318 -3024.6318 -115.65282 -120.98466 -133.57927 -92.39453 -3024.6318 0 1653800 -3024.6319 -3024.6319 -10.545599 14.023784 -22.755158 -22.905422 -3024.6319 0 1653900 -3024.6319 -3024.6319 -33.476657 -26.529746 -26.624011 -47.276213 -3024.6319 0 1654000 -3024.6319 -3024.6319 -0.58777166 1.430455 -5.0666482 1.8728782 -3024.6319 0 1654100 -3024.6319 -3024.6319 0.017166648 0.11436638 -0.91397301 0.85110658 -3024.6319 0 1654200 -3024.6319 -3024.6319 0.034894938 0.038726842 0.022353288 0.043604683 -3024.6319 0 1654300 -3024.6319 -3024.6319 0.0014027195 0.0017651025 -0.0013887847 0.0038318407 -3024.6319 0 1654400 -3024.6319 -3024.6319 1.2374381e-06 2.0481301e-06 6.1138694e-07 1.0527974e-06 -3024.6319 0 1654409 -3024.6319 -3024.6319 -2.158915e-07 -3.7242476e-07 -3.2754161e-07 5.2291867e-08 -3024.6319 0 Loop time of 2.38924 on 1 procs for 811 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 = -3024.52776956 -3024.63194398 -3024.63194398 Force two-norm initial, final = 23.3695 7.75155e-10 Force max component initial, final = 21.4664 3.53519e-10 Final line search alpha, max atom move = 1 3.53519e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6443 | 1.6443 | 1.6443 | 0.0 | 68.82 Neigh | 0.45409 | 0.45409 | 0.45409 | 0.0 | 19.01 Comm | 0.097124 | 0.097124 | 0.097124 | 0.0 | 4.07 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.02 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.05 Other | | 0.1921 | | | 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: 59906 ave 59906 max 59906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59906 Ave neighs/atom = 516.431 Neighbor list builds = 236 Dangerous builds = 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 : 1654409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654409 -3023.1645 -3023.1645 7896.4549 -3829.0456 4480.9797 23037.431 -3023.1645 0 1654500 -3023.2675 -3023.2675 -92.011284 -381.02997 305.36441 -200.36829 -3023.2675 0 1654600 -3023.2682 -3023.2682 -89.873968 -56.356959 4.7497793 -218.01472 -3023.2682 0 1654700 -3023.2682 -3023.2682 14.509794 -0.97676292 30.391306 14.114839 -3023.2682 0 1654800 -3023.2683 -3023.2683 0.56006321 2.9206846 -0.3904678 -0.85002717 -3023.2683 0 1654900 -3023.2683 -3023.2683 -0.51759463 -1.2319036 0.20874717 -0.52962748 -3023.2683 0 1655000 -3023.2683 -3023.2683 0.10307402 -0.015583144 -0.11268866 0.43749387 -3023.2683 0 1655012 -3023.2683 -3023.2683 -0.089177646 -0.13999947 -0.16899352 0.041460052 -3023.2683 0 Loop time of 1.67639 on 1 procs for 603 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 = -3023.16447665 -3023.26825408 -3023.26825408 Force two-norm initial, final = 23.5361 0.000270509 Force max component initial, final = 21.8646 0.000160434 Final line search alpha, max atom move = 1 0.000160434 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1427 | 1.1427 | 1.1427 | 0.0 | 68.16 Neigh | 0.30449 | 0.30449 | 0.30449 | 0.0 | 18.16 Comm | 0.068438 | 0.068438 | 0.068438 | 0.0 | 4.08 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.1597 | | | 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: 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 = 262 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 : 1655012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655012 -3021.9532 -3021.9532 7017.4262 -3385.2961 3808.156 20629.419 -3021.9532 0 1655100 -3022.037 -3022.037 -582.3777 -791.12722 -149.71534 -806.29052 -3022.037 0 1655200 -3022.0378 -3022.0378 -29.126765 -97.171063 -13.650402 23.441171 -3022.0378 0 1655300 -3022.0378 -3022.0378 -72.178072 -108.23879 -32.41858 -75.876842 -3022.0378 0 1655400 -3022.0378 -3022.0378 -4.8044427 -8.1620235 -1.4638342 -4.7874705 -3022.0378 0 1655500 -3022.0378 -3022.0378 -2.0016484 -2.08552 -4.4043092 0.484884 -3022.0378 0 1655600 -3022.0378 -3022.0378 0.060045234 0.12102338 -0.010083633 0.069195959 -3022.0378 0 1655700 -3022.0378 -3022.0378 -0.065406399 0.12806882 -0.17667381 -0.14761421 -3022.0378 0 1655800 -3022.0378 -3022.0378 -0.038525565 -0.056346105 -0.0279393 -0.03129129 -3022.0378 0 1655900 -3022.0378 -3022.0378 -1.4304112e-05 9.4591876e-06 2.0754528e-06 -5.4446977e-05 -3022.0378 0 1656000 -3022.0378 -3022.0378 1.4789838e-08 -5.3968772e-08 2.7580323e-08 7.0757963e-08 -3022.0378 0 1656021 -3022.0378 -3022.0378 -2.0797859e-08 -1.2853926e-08 3.2648067e-08 -8.2187719e-08 -3022.0378 0 Loop time of 3.09035 on 1 procs for 1009 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 = -3021.95320038 -3022.03780474 -3022.03780474 Force two-norm initial, final = 21.0513 1.64451e-10 Force max component initial, final = 19.5858 7.8027e-11 Final line search alpha, max atom move = 1 7.8027e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1376 | 2.1376 | 2.1376 | 0.0 | 69.17 Neigh | 0.57631 | 0.57631 | 0.57631 | 0.0 | 18.65 Comm | 0.1218 | 0.1218 | 0.1218 | 0.0 | 3.94 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Modify | 0.010831 | 0.010831 | 0.010831 | 0.0 | 0.35 Other | | 0.2435 | | | 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: 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 = 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 : 1656021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656021 -3020.9446 -3020.9446 5971.1706 -2587.8134 3075.5727 17425.752 -3020.9446 0 1656100 -3021.004 -3021.004 187.05573 326.61437 74.889845 159.66298 -3021.004 0 1656200 -3021.0049 -3021.0049 -24.118786 -47.709792 -8.484028 -16.162539 -3021.0049 0 1656300 -3021.0049 -3021.0049 -14.279016 -11.681086 -24.417547 -6.7384137 -3021.0049 0 1656400 -3021.0049 -3021.0049 4.3441675 5.4238543 4.1703185 3.4383297 -3021.0049 0 1656500 -3021.0049 -3021.0049 -0.023513981 0.055862 -0.27618437 0.14978043 -3021.0049 0 1656600 -3021.0049 -3021.0049 0.019658409 0.040072075 0.019436973 -0.00053382061 -3021.0049 0 1656700 -3021.0049 -3021.0049 9.2804916e-05 0.00025247778 0.00016462389 -0.00013868693 -3021.0049 0 1656800 -3021.0049 -3021.0049 8.8935881e-08 -3.8810543e-07 4.1543814e-07 2.3947494e-07 -3021.0049 0 1656864 -3021.0049 -3021.0049 7.1704573e-08 1.1445919e-07 1.010399e-07 -3.8536565e-10 -3021.0049 0 Loop time of 3.05296 on 1 procs for 843 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 = -3020.94462047 -3021.0049415 -3021.0049415 Force two-norm initial, final = 17.7127 2.06531e-10 Force max component initial, final = 16.5493 1.08738e-10 Final line search alpha, max atom move = 1 1.08738e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2935 | 2.2935 | 2.2935 | 0.0 | 75.12 Neigh | 0.33596 | 0.33596 | 0.33596 | 0.0 | 11.00 Comm | 0.16729 | 0.16729 | 0.16729 | 0.0 | 5.48 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.04 Other | | 0.2545 | | | 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: 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 = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656864 -3020.1656 -3020.1656 4411.6866 -2140.4598 2193.0965 13182.423 -3020.1656 0 1656900 -3020.1995 -3020.1995 153.77082 -176.24255 1292.3392 -654.78423 -3020.1995 0 1657000 -3020.2019 -3020.2019 -42.377271 -53.469524 -44.299818 -29.362471 -3020.2019 0 1657100 -3020.2021 -3020.2021 -5.7197228 -17.940501 4.8659725 -4.0846401 -3020.2021 0 1657200 -3020.2021 -3020.2021 15.775443 8.7294301 30.424783 8.1721168 -3020.2021 0 1657300 -3020.2021 -3020.2021 -2.651637 -1.1319806 -1.8902071 -4.9327232 -3020.2021 0 1657400 -3020.2021 -3020.2021 0.29965274 0.39188213 -0.1224707 0.62954679 -3020.2021 0 1657500 -3020.2021 -3020.2021 -0.29189124 -0.46323219 -0.071499905 -0.34094164 -3020.2021 0 1657600 -3020.2021 -3020.2021 0.10506176 0.061551844 0.14436231 0.10927114 -3020.2021 0 1657622 -3020.2021 -3020.2021 0.050121325 0.0052579191 -0.069450283 0.21455634 -3020.2021 0 Loop time of 2.69907 on 1 procs for 758 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 = -3020.16557607 -3020.20206549 -3020.20206549 Force two-norm initial, final = 13.4264 0.000214843 Force max component initial, final = 12.5228 0.000203817 Final line search alpha, max atom move = 1 0.000203817 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8651 | 1.8651 | 1.8651 | 0.0 | 69.10 Neigh | 0.42962 | 0.42962 | 0.42962 | 0.0 | 15.92 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 5.30 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.2599 | | | 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: 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 = 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 : 1657622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657622 -3019.6275 -3019.6275 2999.0357 -1582.4051 1525.2552 9054.257 -3019.6275 0 1657700 -3019.6448 -3019.6448 134.43397 545.65043 -23.379227 -118.96929 -3019.6448 0 1657800 -3019.6449 -3019.6449 -11.055273 -4.3605729 -17.0205 -11.784745 -3019.6449 0 1657900 -3019.6449 -3019.6449 -2.5925571 -1.3823988 -2.0813216 -4.313951 -3019.6449 0 1658000 -3019.6449 -3019.6449 0.14347565 0.12351021 0.43424997 -0.12733324 -3019.6449 0 1658100 -3019.6449 -3019.6449 0.010115013 0.033934378 -0.030049716 0.026460377 -3019.6449 0 1658200 -3019.6449 -3019.6449 -0.00093326132 0.00032228456 -0.0017895484 -0.0013325202 -3019.6449 0 1658300 -3019.6449 -3019.6449 2.5709591e-06 1.8623887e-05 -8.5245457e-06 -2.386464e-06 -3019.6449 0 1658400 -3019.6449 -3019.6449 6.8494994e-08 9.972215e-08 -4.9207127e-08 1.5496996e-07 -3019.6449 0 1658401 -3019.6449 -3019.6449 -1.8478566e-07 -1.2390514e-07 -2.7869406e-07 -1.5175779e-07 -3019.6449 0 Loop time of 2.08869 on 1 procs for 779 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 = -3019.62750568 -3019.6449204 -3019.6449204 Force two-norm initial, final = 9.24549 3.56841e-10 Force max component initial, final = 8.60301 2.64838e-10 Final line search alpha, max atom move = 1 2.64838e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4558 | 1.4558 | 1.4558 | 0.0 | 69.70 Neigh | 0.36737 | 0.36737 | 0.36737 | 0.0 | 17.59 Comm | 0.087082 | 0.087082 | 0.087082 | 0.0 | 4.17 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.015207 | 0.015207 | 0.015207 | 0.0 | 0.73 Other | | 0.1629 | | | 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: 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 = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658401 -3019.3343 -3019.3343 1748.499 -739.64405 835.03748 5150.1037 -3019.3343 0 1658500 -3019.3397 -3019.3397 -18.062957 -4.7733371 -40.326936 -9.0885963 -3019.3397 0 1658600 -3019.3398 -3019.3398 -1.8893581 6.8554479 6.7780683 -19.301591 -3019.3398 0 1658700 -3019.3398 -3019.3398 -0.6105901 -0.10750495 -0.63538789 -1.0888775 -3019.3398 0 1658800 -3019.3398 -3019.3398 -0.028893661 -0.037224871 -0.046174822 -0.0032812897 -3019.3398 0 1658896 -3019.3398 -3019.3398 0.0027372269 -0.0079463121 -0.015148915 0.031306908 -3019.3398 0 Loop time of 1.0592 on 1 procs for 495 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 = -3019.33433584 -3019.33976466 -3019.33976466 Force two-norm initial, final = 5.21639 5.56994e-05 Force max component initial, final = 4.89414 2.97508e-05 Final line search alpha, max atom move = 1 2.97508e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75152 | 0.75152 | 0.75152 | 0.0 | 70.95 Neigh | 0.16955 | 0.16955 | 0.16955 | 0.0 | 16.01 Comm | 0.053254 | 0.053254 | 0.053254 | 0.0 | 5.03 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.08403 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658896 -3019.2861 -3019.2861 308.28888 -141.62158 148.53023 917.95799 -3019.2861 0 1658900 -3019.2861 -3019.2861 -801.77148 -1251.4912 -1247.2735 93.450231 -3019.2861 0 1659000 -3019.2863 -3019.2863 25.868191 29.502812 29.458163 18.643598 -3019.2863 0 1659100 -3019.2863 -3019.2863 0.7327818 -0.31434728 1.9868622 0.52583044 -3019.2863 0 1659170 -3019.2863 -3019.2863 -1.6125975 -0.85505391 -2.0425889 -1.9401496 -3019.2863 0 Loop time of 0.718585 on 1 procs for 274 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 = -3019.28608305 -3019.28626207 -3019.28626207 Force two-norm initial, final = 0.932179 0.00280791 Force max component initial, final = 0.872408 0.00194126 Final line search alpha, max atom move = 1 0.00194126 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48947 | 0.48947 | 0.48947 | 0.0 | 68.12 Neigh | 0.094041 | 0.094041 | 0.094041 | 0.0 | 13.09 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 3.03 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.05 Other | | 0.1128 | | | 15.70 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: 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 = 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 : 1659170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659170 -3019.4825 -3019.4825 -1126.869 461.76452 -541.80577 -3300.5656 -3019.4825 0 1659200 -3019.4845 -3019.4845 39.662048 9.9672156 56.645077 52.373851 -3019.4845 0 1659300 -3019.4847 -3019.4847 -25.173848 -158.92513 23.040816 60.362768 -3019.4847 0 1659400 -3019.4847 -3019.4847 -4.9526126 -8.6524428 -2.3014884 -3.9039067 -3019.4847 0 1659500 -3019.4847 -3019.4847 0.36633975 1.1104377 -0.28987455 0.27845606 -3019.4847 0 1659600 -3019.4847 -3019.4847 0.5747805 0.19231928 0.75763224 0.77438997 -3019.4847 0 1659700 -3019.4847 -3019.4847 -0.081208297 -0.16343695 0.1947685 -0.27495645 -3019.4847 0 1659800 -3019.4847 -3019.4847 -0.081248273 -0.087374383 -0.12445967 -0.03191077 -3019.4847 0 1659900 -3019.4847 -3019.4847 0.0070859271 -0.19458175 0.10727447 0.10856506 -3019.4847 0 1659966 -3019.4847 -3019.4847 0.0001953357 0.0012947865 0.00037877473 -0.0010875541 -3019.4847 0 Loop time of 2.82329 on 1 procs for 796 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 = -3019.48250178 -3019.48469836 -3019.48469836 Force two-norm initial, final = 3.33368 4.07502e-06 Force max component initial, final = 3.13684 1.23048e-06 Final line search alpha, max atom move = 1 1.23048e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0838 | 2.0838 | 2.0838 | 0.0 | 73.81 Neigh | 0.26069 | 0.26069 | 0.26069 | 0.0 | 9.23 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 5.42 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.05 Other | | 0.3243 | | | 11.49 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: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 120 Dangerous builds = 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 : 1659966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659966 -3019.9239 -3019.9239 -2230.5018 1295.4181 -1125.1415 -6861.782 -3019.9239 0 1660000 -3019.9339 -3019.9339 187.66929 306.26979 54.518926 202.21915 -3019.9339 0 1660100 -3019.9346 -3019.9346 -25.218222 44.183386 -69.98049 -49.857563 -3019.9346 0 1660200 -3019.9346 -3019.9346 -3.3055929 -6.8013019 -9.2254972 6.1100204 -3019.9346 0 1660300 -3019.9346 -3019.9346 -0.52137958 -2.6345227 2.9979353 -1.9275513 -3019.9346 0 1660400 -3019.9346 -3019.9346 -1.3833127 -1.1510157 -1.2595151 -1.7394073 -3019.9346 0 1660407 -3019.9346 -3019.9346 0.1501198 -0.31457849 0.7691752 -0.0042373046 -3019.9346 0 Loop time of 1.71126 on 1 procs for 441 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 = -3019.92387268 -3019.93463074 -3019.93463074 Force two-norm initial, final = 7.01848 0.000957291 Force max component initial, final = 6.52103 0.000730905 Final line search alpha, max atom move = 1 0.000730905 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 68.68 Neigh | 0.3091 | 0.3091 | 0.3091 | 0.0 | 18.06 Comm | 0.078233 | 0.078233 | 0.078233 | 0.0 | 4.57 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.04 Other | | 0.1478 | | | 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: 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 = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660407 -3020.6071 -3020.6071 -3655.5661 1593.9573 -1731.7033 -10828.952 -3020.6071 0 1660500 -3020.6328 -3020.6328 -32.61754 14.454732 -93.014534 -19.292817 -3020.6328 0 1660600 -3020.6332 -3020.6332 3.9257847 12.57599 -22.740035 21.941398 -3020.6332 0 1660700 -3020.6332 -3020.6332 -5.9060546 -8.6832345 -5.2524306 -3.7824989 -3020.6332 0 1660800 -3020.6332 -3020.6332 -0.31482589 -0.045465209 -0.80068176 -0.098330705 -3020.6332 0 1660900 -3020.6332 -3020.6332 -0.12309292 0.048638757 -0.011647768 -0.40626976 -3020.6332 0 1660950 -3020.6332 -3020.6332 -0.035038027 -0.018777547 -0.090312639 0.0039761031 -3020.6332 0 Loop time of 2.11998 on 1 procs for 543 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.607131 -3020.6331897 -3020.6331897 Force two-norm initial, final = 10.9768 0.000121686 Force max component initial, final = 10.29 8.58037e-05 Final line search alpha, max atom move = 1 8.58037e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 69.63 Neigh | 0.38289 | 0.38289 | 0.38289 | 0.0 | 18.06 Comm | 0.09587 | 0.09587 | 0.09587 | 0.0 | 4.52 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.1639 | | | 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: 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 = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660950 -3021.524 -3021.524 -4799.5714 2236.378 -2336.9517 -14298.141 -3021.524 0 1661000 -3021.5684 -3021.5684 -171.24368 -165.06846 -250.24412 -98.418465 -3021.5684 0 1661100 -3021.57 -3021.57 -0.13609354 -82.733741 -56.469856 138.79532 -3021.57 0 1661200 -3021.5701 -3021.5701 29.685356 1.8588197 41.625374 45.571874 -3021.5701 0 1661300 -3021.5701 -3021.5701 6.7310203 2.7155722 12.882309 4.5951794 -3021.5701 0 1661400 -3021.5701 -3021.5701 -0.0096025081 0.045064024 -0.022000761 -0.051870787 -3021.5701 0 1661500 -3021.5701 -3021.5701 0.30595188 0.37377658 0.092433424 0.45164563 -3021.5701 0 1661575 -3021.5701 -3021.5701 -0.088561145 0.036906247 -0.081894632 -0.22069505 -3021.5701 0 Loop time of 2.46711 on 1 procs for 625 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 = -3021.52400228 -3021.57007304 -3021.57007304 Force two-norm initial, final = 14.5164 0.000233313 Force max component initial, final = 13.5841 0.000209678 Final line search alpha, max atom move = 1 0.000209678 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.736 | 1.736 | 1.736 | 0.0 | 70.37 Neigh | 0.3854 | 0.3854 | 0.3854 | 0.0 | 15.62 Comm | 0.12348 | 0.12348 | 0.12348 | 0.0 | 5.00 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.04 Other | | 0.2209 | | | 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: 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 = 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 : 1661575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661575 -3022.6532 -3022.6532 -5881.7585 2665.7833 -3058.9852 -17252.074 -3022.6532 0 1661600 -3022.7147 -3022.7147 189.00226 260.19716 -745.29998 1052.1096 -3022.7147 0 1661700 -3022.7214 -3022.7214 406.47566 112.66903 301.07665 805.6813 -3022.7214 0 1661800 -3022.7216 -3022.7216 0.2514628 15.695012 -34.638393 19.697769 -3022.7216 0 1661900 -3022.7216 -3022.7216 -16.321442 -16.828079 -20.312707 -11.823541 -3022.7216 0 1662000 -3022.7216 -3022.7216 -1.7532226 -2.3652328 -1.052919 -1.8415159 -3022.7216 0 1662100 -3022.7216 -3022.7216 0.76144212 0.35497831 -0.31393593 2.243284 -3022.7216 0 1662200 -3022.7216 -3022.7216 -0.0012589721 0.0099189529 0.020284426 -0.033980295 -3022.7216 0 1662300 -3022.7216 -3022.7216 -2.869228e-05 -1.5153594e-06 -5.7257354e-05 -2.7304126e-05 -3022.7216 0 1662400 -3022.7216 -3022.7216 -1.8456277e-08 8.7736344e-08 5.1571545e-08 -1.9467672e-07 -3022.7216 0 1662500 -3022.7216 -3022.7216 -1.3582181e-07 -1.6823209e-07 -8.0120683e-08 -1.5911265e-07 -3022.7216 0 1662508 -3022.7216 -3022.7216 2.2594551e-08 -9.2396806e-08 7.6394338e-08 8.3786121e-08 -3022.7216 0 Loop time of 3.56206 on 1 procs for 933 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 = -3022.65317196 -3022.72159441 -3022.72159441 Force two-norm initial, final = 17.5503 2.13249e-10 Force max component initial, final = 16.3865 8.77291e-11 Final line search alpha, max atom move = 1 8.77291e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5631 | 2.5631 | 2.5631 | 0.0 | 71.95 Neigh | 0.55888 | 0.55888 | 0.55888 | 0.0 | 15.69 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 4.06 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.01 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.05 Other | | 0.2934 | | | 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: 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 = 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 : 1662508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662508 -3023.9514 -3023.9514 -6665.2947 3137.0555 -3681.0639 -19451.876 -3023.9514 0 1662600 -3024.0386 -3024.0386 12.17256 335.34038 -974.21277 675.39007 -3024.0386 0 1662700 -3024.0399 -3024.0399 -26.19461 -46.065751 -17.057705 -15.460374 -3024.0399 0 1662800 -3024.0399 -3024.0399 2.0526472 2.1085633 2.2021232 1.8472551 -3024.0399 0 1662900 -3024.04 -3024.04 -2.7932014 -7.8704825 6.0573216 -6.5664432 -3024.04 0 1663000 -3024.04 -3024.04 -4.4900125 5.719099 -6.4918027 -12.697334 -3024.04 0 1663100 -3024.04 -3024.04 -1.3872915 -1.6572953 -1.6862365 -0.81834277 -3024.04 0 1663200 -3024.04 -3024.04 -0.091101431 -0.39267128 -0.021760056 0.14112704 -3024.04 0 1663300 -3024.04 -3024.04 0.058049787 0.22722526 0.043246657 -0.09632256 -3024.04 0 1663400 -3024.04 -3024.04 0.05744485 0.065476159 0.057937152 0.048921238 -3024.04 0 1663500 -3024.04 -3024.04 0.028384701 0.062871951 0.040272958 -0.017990805 -3024.04 0 1663600 -3024.04 -3024.04 0.0024718354 -0.01253037 0.012645078 0.007300799 -3024.04 0 1663700 -3024.04 -3024.04 -0.0013563468 -0.0022346204 -0.0036402786 0.0018058585 -3024.04 0 1663800 -3024.04 -3024.04 2.6503484e-07 1.5696397e-06 3.6182481e-06 -4.3927833e-06 -3024.04 0 1663900 -3024.04 -3024.04 1.3979784e-07 -1.3107862e-07 -1.4145662e-07 6.9192876e-07 -3024.04 0 1663911 -3024.04 -3024.04 5.5524074e-08 9.2761595e-10 -4.2428594e-08 2.080732e-07 -3024.04 0 Loop time of 4.64281 on 1 procs for 1403 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 = -3023.95144275 -3024.03995488 -3024.03995488 Force two-norm initial, final = 19.844 4.92513e-10 Force max component initial, final = 18.4705 1.97584e-10 Final line search alpha, max atom move = 1 1.97584e-10 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4261 | 3.4261 | 3.4261 | 0.0 | 73.79 Neigh | 0.60083 | 0.60083 | 0.60083 | 0.0 | 12.94 Comm | 0.22434 | 0.22434 | 0.22434 | 0.0 | 4.83 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.01 Modify | 0.002012 | 0.002012 | 0.002012 | 0.0 | 0.04 Other | | 0.389 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 275 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 : 1663911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663911 -3025.3391 -3025.3391 -6849.7728 3697.5244 -4116.7616 -20130.081 -3025.3391 0 1664000 -3025.4344 -3025.4344 174.97325 -369.45235 -510.67978 1405.0519 -3025.4344 0 1664100 -3025.4361 -3025.4361 45.265074 99.624529 36.348233 -0.17754084 -3025.4361 0 1664200 -3025.4362 -3025.4362 -10.981101 -16.246978 -54.901006 38.204681 -3025.4362 0 1664300 -3025.4362 -3025.4362 19.841411 40.067666 -16.307689 35.764256 -3025.4362 0 1664400 -3025.4362 -3025.4362 -2.2309399 1.3146166 -5.5123011 -2.4951353 -3025.4362 0 1664458 -3025.4362 -3025.4362 0.092282298 0.10064345 0.064752508 0.11145094 -3025.4362 0 Loop time of 2.34247 on 1 procs for 547 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 = -3025.33912982 -3025.43624233 -3025.43624233 Force two-norm initial, final = 20.6743 0.000257948 Force max component initial, final = 19.1082 0.000105799 Final line search alpha, max atom move = 1 0.000105799 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4159 | 1.4159 | 1.4159 | 0.0 | 60.44 Neigh | 0.6028 | 0.6028 | 0.6028 | 0.0 | 25.73 Comm | 0.099127 | 0.099127 | 0.099127 | 0.0 | 4.23 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.04 Other | | 0.2237 | | | 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: 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 = 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 : 1664458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664458 -3026.6668 -3026.6668 -6433.2231 4018.3914 -4486.8839 -18831.177 -3026.6668 0 1664500 -3026.7482 -3026.7482 -304.14418 -1528.785 -266.90306 883.25549 -3026.7482 0 1664600 -3026.7529 -3026.7529 79.323475 -804.45441 274.57129 767.85355 -3026.7529 0 1664700 -3026.753 -3026.753 18.614455 41.612746 4.1613078 10.069312 -3026.753 0 1664800 -3026.753 -3026.753 16.822596 46.558623 11.593469 -7.6843032 -3026.753 0 1664900 -3026.7531 -3026.7531 -12.787614 -24.274972 -4.0099662 -10.077905 -3026.7531 0 1665000 -3026.7531 -3026.7531 -7.5265872 -6.0160719 -10.228908 -6.3347815 -3026.7531 0 1665100 -3026.7531 -3026.7531 0.083814353 0.29890126 0.071444974 -0.11890317 -3026.7531 0 1665163 -3026.7531 -3026.7531 -0.0011974797 -0.0014603436 -0.00054902019 -0.0015830754 -3026.7531 0 Loop time of 2.78409 on 1 procs for 705 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 = -3026.66680071 -3026.75305057 -3026.75305057 Force two-norm initial, final = 19.5695 1.23847e-05 Force max component initial, final = 17.8692 2.76671e-06 Final line search alpha, max atom move = 1 2.76671e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9409 | 1.9409 | 1.9409 | 0.0 | 69.71 Neigh | 0.52479 | 0.52479 | 0.52479 | 0.0 | 18.85 Comm | 0.15754 | 0.15754 | 0.15754 | 0.0 | 5.66 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.04 Other | | 0.1597 | | | 5.74 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 280 Dangerous builds = 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 : 1665163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665163 -3027.7124 -3027.7124 -4967.6203 4209.6688 -4557.0596 -14555.47 -3027.7124 0 1665200 -3027.7607 -3027.7607 -1253.0541 -224.48257 -3022.9804 -511.69919 -3027.7607 0 1665300 -3027.764 -3027.764 -155.93488 -704.87525 77.838066 159.23254 -3027.764 0 1665400 -3027.7641 -3027.7641 -7.9878159 -30.170367 -2.7288256 8.9357446 -3027.7641 0 1665500 -3027.7641 -3027.7641 -1.2357226 -7.2853351 -15.760118 19.338285 -3027.7641 0 1665600 -3027.7641 -3027.7641 -3.9891037 -1.2043553 -6.0009421 -4.7620137 -3027.7641 0 1665700 -3027.7641 -3027.7641 -0.91574485 -0.14676453 -1.5202987 -1.0801713 -3027.7641 0 1665800 -3027.7641 -3027.7641 -0.078377053 -0.17360567 -0.066041152 0.0045156573 -3027.7641 0 1665900 -3027.7641 -3027.7641 -0.0035620971 -0.0056336042 -0.0016019826 -0.0034507046 -3027.7641 0 1666000 -3027.7641 -3027.7641 -6.5653917e-06 -5.3199019e-05 -0.00010968813 0.00014319097 -3027.7641 0 1666072 -3027.7641 -3027.7641 5.8054327e-07 1.7602577e-07 7.3333949e-07 8.3226457e-07 -3027.7641 0 Loop time of 2.47509 on 1 procs for 909 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 = -3027.71241706 -3027.76409752 -3027.76409752 Force two-norm initial, final = 15.625 1.1275e-09 Force max component initial, final = 13.8077 7.89558e-10 Final line search alpha, max atom move = 1 7.89558e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6299 | 1.6299 | 1.6299 | 0.0 | 65.85 Neigh | 0.55261 | 0.55261 | 0.55261 | 0.0 | 22.33 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 4.31 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.05 Other | | 0.1843 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 246 Dangerous builds = 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 : 1666072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666072 -3028.1932 -3028.1932 -2148.8647 4303.3136 -4165.5292 -6584.3784 -3028.1932 0 1666100 -3028.2031 -3028.2031 -179.76565 -352.6203 -508.0849 321.40826 -3028.2031 0 1666200 -3028.2041 -3028.2041 -91.311035 -209.97663 51.386936 -115.34341 -3028.2041 0 1666300 -3028.2041 -3028.2041 -16.011848 -5.2723847 -8.8699415 -33.893217 -3028.2041 0 1666400 -3028.2041 -3028.2041 -0.29198903 -2.4053077 -0.69426913 2.2236098 -3028.2041 0 1666500 -3028.2041 -3028.2041 0.02513699 0.028434228 0.038726787 0.008249954 -3028.2041 0 1666600 -3028.2041 -3028.2041 0.00013905714 0.00027096948 -6.9878486e-05 0.00021608042 -3028.2041 0 1666700 -3028.2041 -3028.2041 4.0114426e-05 5.1787577e-06 5.6367294e-05 5.8797227e-05 -3028.2041 0 1666800 -3028.2041 -3028.2041 1.2578973e-06 4.4427147e-06 9.9004945e-07 -1.6590723e-06 -3028.2041 0 1666815 -3028.2041 -3028.2041 -1.9157995e-07 -1.3963134e-07 -1.2425046e-07 -3.1085806e-07 -3028.2041 0 Loop time of 2.49361 on 1 procs for 743 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 = -3028.19321604 -3028.20409855 -3028.20409855 Force two-norm initial, final = 8.67072 6.36545e-10 Force max component initial, final = 6.24472 2.94833e-10 Final line search alpha, max atom move = 1 2.94833e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9303 | 1.9303 | 1.9303 | 0.0 | 77.41 Neigh | 0.26289 | 0.26289 | 0.26289 | 0.0 | 10.54 Comm | 0.089223 | 0.089223 | 0.089223 | 0.0 | 3.58 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.04 Other | | 0.2099 | | | 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: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 170 Dangerous builds = 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 : 1666815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666815 -3027.8717 -3027.8717 1736.8577 3964.412 -3402.8126 4648.9739 -3027.8717 0 1666900 -3027.8769 -3027.8769 15.904947 -30.729606 -5.4843543 83.928802 -3027.8769 0 1667000 -3027.8769 -3027.8769 52.026153 31.609852 49.668466 74.800142 -3027.8769 0 1667100 -3027.8769 -3027.8769 0.41661857 1.2700082 0.051330179 -0.071482713 -3027.8769 0 1667200 -3027.8769 -3027.8769 -1.5028895 -2.7494876 -1.2857971 -0.47338403 -3027.8769 0 1667300 -3027.8769 -3027.8769 0.11836273 0.33827027 0.13088584 -0.11406791 -3027.8769 0 1667400 -3027.8769 -3027.8769 0.027803562 0.036696904 0.057589495 -0.010875712 -3027.8769 0 1667500 -3027.8769 -3027.8769 0.035709603 0.012256702 0.081096515 0.013775592 -3027.8769 0 1667600 -3027.8769 -3027.8769 -1.906199e-05 5.9968092e-05 -8.7130385e-05 -3.0023678e-05 -3027.8769 0 1667700 -3027.8769 -3027.8769 2.2655335e-07 9.4318089e-07 -2.0912785e-06 1.8277577e-06 -3027.8769 0 1667771 -3027.8769 -3027.8769 -1.104557e-06 -1.1970652e-07 -1.6200534e-06 -1.573911e-06 -3027.8769 0 Loop time of 3.2793 on 1 procs for 956 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.87170825 -3027.87689513 -3027.87689513 Force two-norm initial, final = 6.77926 2.15047e-09 Force max component initial, final = 4.40874 1.53661e-09 Final line search alpha, max atom move = 1 1.53661e-09 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5138 | 2.5138 | 2.5138 | 0.0 | 76.66 Neigh | 0.32327 | 0.32327 | 0.32327 | 0.0 | 9.86 Comm | 0.16116 | 0.16116 | 0.16116 | 0.0 | 4.91 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.04 Other | | 0.2794 | | | 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: 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 = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -3026.7117 -3026.7117 6154.9011 3336.5275 -2106.2237 17234.4 -3026.7117 0 1667800 -3026.769 -3026.769 -569.65813 -825.91416 -452.24072 -430.81951 -3026.769 0 1667900 -3026.7743 -3026.7743 175.32422 58.457126 348.14073 119.37481 -3026.7743 0 1668000 -3026.7746 -3026.7746 31.570473 8.344236 49.140753 37.226429 -3026.7746 0 1668100 -3026.7746 -3026.7746 -2.1428786 0.33154808 -6.7603191 0.00013515777 -3026.7746 0 1668200 -3026.7746 -3026.7746 -3.4010467 -6.3109049 -5.1763652 1.28413 -3026.7746 0 1668300 -3026.7746 -3026.7746 -0.6811861 -0.062965317 -1.7920042 -0.18858873 -3026.7746 0 1668400 -3026.7746 -3026.7746 -0.38300113 0.025602802 0.36635022 -1.5409564 -3026.7746 0 1668500 -3026.7746 -3026.7746 0.018165527 -0.10286475 -0.083360087 0.24072141 -3026.7746 0 1668600 -3026.7746 -3026.7746 -0.0001199213 0.0014288024 -0.0015183934 -0.00027017292 -3026.7746 0 1668700 -3026.7746 -3026.7746 4.9001625e-05 4.3947232e-05 4.6388065e-05 5.6669577e-05 -3026.7746 0 1668800 -3026.7746 -3026.7746 -1.116106e-06 -1.9189207e-06 -6.8092106e-08 -1.3613051e-06 -3026.7746 0 1668866 -3026.7746 -3026.7746 4.6685038e-08 7.7822617e-08 3.4421306e-08 2.7811189e-08 -3026.7746 0 Loop time of 3.96695 on 1 procs for 1095 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 = -3026.71172547 -3026.77456879 -3026.77456879 Force two-norm initial, final = 17.5412 9.5537e-11 Force max component initial, final = 16.345 7.38252e-11 Final line search alpha, max atom move = 1 7.38252e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9473 | 2.9473 | 2.9473 | 0.0 | 74.30 Neigh | 0.57844 | 0.57844 | 0.57844 | 0.0 | 14.58 Comm | 0.13789 | 0.13789 | 0.13789 | 0.0 | 3.48 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.01 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.04 Other | | 0.3012 | | | 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: 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 = 256 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668866 -3024.9307 -3024.9307 9605.5066 2107.7783 -967.04304 27675.785 -3024.9307 0 1668900 -3025.0722 -3025.0722 -969.9382 -480.48381 -821.52151 -1607.8093 -3025.0722 0 1669000 -3025.0842 -3025.0842 -675.16892 -792.61395 -541.231 -691.66183 -3025.0842 0 1669100 -3025.0853 -3025.0853 -64.836609 44.181524 -67.490361 -171.20099 -3025.0853 0 1669200 -3025.0853 -3025.0853 -4.2223929 22.38631 -30.327253 -4.7262351 -3025.0853 0 1669300 -3025.0853 -3025.0853 -3.2020518 -4.6400906 -3.9160255 -1.0500392 -3025.0853 0 1669400 -3025.0853 -3025.0853 0.033285717 -0.072983924 0.002156283 0.17068479 -3025.0853 0 1669500 -3025.0853 -3025.0853 -0.27504012 -0.0062981953 -0.33026703 -0.48855513 -3025.0853 0 1669600 -3025.0853 -3025.0853 -0.0053999091 0.075343051 -0.057781963 -0.033760815 -3025.0853 0 1669700 -3025.0853 -3025.0853 0.00041749371 0.00011165605 0.00033434524 0.00080647983 -3025.0853 0 1669793 -3025.0853 -3025.0853 1.4493416e-07 6.0739455e-07 1.4524145e-06 -1.6250066e-06 -3025.0853 0 Loop time of 3.06228 on 1 procs for 927 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 = -3024.9306517 -3025.08527674 -3025.08527674 Force two-norm initial, final = 27.6095 4.01692e-09 Force max component initial, final = 26.2541 1.5414e-09 Final line search alpha, max atom move = 1 1.5414e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1449 | 2.1449 | 2.1449 | 0.0 | 70.04 Neigh | 0.50769 | 0.50769 | 0.50769 | 0.0 | 16.58 Comm | 0.12906 | 0.12906 | 0.12906 | 0.0 | 4.21 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.04 Other | | 0.279 | | | 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: 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 = 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 : 1669793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669793 -3022.8585 -3022.8585 11567.538 629.66563 -50.133165 34123.082 -3022.8585 0 1669800 -3023.0115 -3023.0115 3261.1993 2255.987 1881.683 5645.9279 -3023.0115 0 1669900 -3023.0829 -3023.0829 363.12448 850.5032 -302.78478 541.65503 -3023.0829 0 1670000 -3023.084 -3023.084 9.2822195 11.925496 -6.3238628 22.245025 -3023.084 0 1670100 -3023.084 -3023.084 16.894302 63.314223 -20.940143 8.3088257 -3023.084 0 1670200 -3023.084 -3023.084 -8.5157074 0.16532613 -16.946093 -8.7663551 -3023.084 0 1670300 -3023.084 -3023.084 -0.19050865 1.1919925 0.58418097 -2.3476994 -3023.084 0 1670400 -3023.084 -3023.084 -0.15917786 0.14906211 -0.3646567 -0.261939 -3023.084 0 1670500 -3023.084 -3023.084 -0.0057533311 0.064170982 -0.064944075 -0.016486901 -3023.084 0 1670600 -3023.084 -3023.084 -0.00073322112 -0.00013298174 -0.0013411622 -0.00072551944 -3023.084 0 1670700 -3023.084 -3023.084 -2.6651554e-07 -1.4423584e-07 8.3287458e-07 -1.4881854e-06 -3023.084 0 1670721 -3023.084 -3023.084 8.2508493e-07 9.6917611e-07 -6.0163081e-08 1.5662418e-06 -3023.084 0 Loop time of 3.48269 on 1 procs for 928 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 = -3022.85847909 -3023.08402134 -3023.08402134 Force two-norm initial, final = 33.9244 1.8073e-09 Force max component initial, final = 32.3829 1.48625e-09 Final line search alpha, max atom move = 1 1.48625e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4087 | 2.4087 | 2.4087 | 0.0 | 69.16 Neigh | 0.54884 | 0.54884 | 0.54884 | 0.0 | 15.76 Comm | 0.15827 | 0.15827 | 0.15827 | 0.0 | 4.54 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Modify | 0.016983 | 0.016983 | 0.016983 | 0.0 | 0.49 Other | | 0.3495 | | | 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: 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 = 252 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670721 -3020.7636 -3020.7636 12233.568 -484.40348 568.30428 36616.802 -3020.7636 0 1670800 -3021.012 -3021.012 -1265.1912 375.52979 -779.33828 -3391.765 -3021.012 0 1670900 -3021.0144 -3021.0144 -297.06478 -197.96835 -317.03905 -376.18695 -3021.0144 0 1671000 -3021.0145 -3021.0145 14.381961 19.46459 -2.1969411 25.878234 -3021.0145 0 1671100 -3021.0145 -3021.0145 4.6932776 2.1037254 8.2224194 3.7536882 -3021.0145 0 1671200 -3021.0145 -3021.0145 -1.1424356 1.2990904 -0.21016255 -4.5162347 -3021.0145 0 1671300 -3021.0145 -3021.0145 1.111257 2.4422493 -7.0280844 7.9196062 -3021.0145 0 1671400 -3021.0145 -3021.0145 -0.053299396 -0.069472358 -0.025881255 -0.064544576 -3021.0145 0 1671500 -3021.0145 -3021.0145 0.00038001647 -0.0019163996 -0.00018380618 0.0032402552 -3021.0145 0 1671600 -3021.0145 -3021.0145 0.00010256222 -7.4107295e-05 0.0003714058 1.0388154e-05 -3021.0145 0 1671684 -3021.0145 -3021.0145 -1.0011908e-06 -2.2384528e-06 -7.6804884e-07 2.9291343e-09 -3021.0145 0 Loop time of 2.622 on 1 procs for 963 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 = -3020.76359517 -3021.01452644 -3021.01452644 Force two-norm initial, final = 36.3708 2.27236e-09 Force max component initial, final = 34.7663 2.12671e-09 Final line search alpha, max atom move = 1 2.12671e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8783 | 1.8783 | 1.8783 | 0.0 | 71.64 Neigh | 0.4329 | 0.4329 | 0.4329 | 0.0 | 16.51 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 3.82 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.06 Other | | 0.2088 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 259 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671684 -3018.8015 -3018.8015 11851.205 -1182.1681 838.99653 35896.787 -3018.8015 0 1671700 -3019.006 -3019.006 1006.2209 1559.8962 757.21134 701.5552 -3019.006 0 1671800 -3019.0373 -3019.0373 12.278274 -186.75387 49.504287 174.0844 -3019.0373 0 1671900 -3019.0382 -3019.0382 -35.395544 -47.641978 -38.620649 -19.924005 -3019.0382 0 1672000 -3019.0382 -3019.0382 -3.7572769 -9.5655143 6.7432978 -8.4496143 -3019.0382 0 1672100 -3019.0382 -3019.0382 13.768653 8.3794262 23.514364 9.4121679 -3019.0382 0 1672200 -3019.0382 -3019.0382 -0.11914932 -0.31589779 -0.038528376 -0.003021801 -3019.0382 0 1672300 -3019.0382 -3019.0382 0.16305885 0.14612237 0.11732995 0.22572425 -3019.0382 0 1672393 -3019.0382 -3019.0382 0.014987443 -0.06397171 -0.19326465 0.30219868 -3019.0382 0 Loop time of 2.05957 on 1 procs for 709 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 = -3018.80145303 -3019.03818152 -3019.03818152 Force two-norm initial, final = 35.647 0.000347116 Force max component initial, final = 34.1005 0.000287064 Final line search alpha, max atom move = 1 0.000287064 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3257 | 1.3257 | 1.3257 | 0.0 | 64.37 Neigh | 0.45313 | 0.45313 | 0.45313 | 0.0 | 22.00 Comm | 0.10347 | 0.10347 | 0.10347 | 0.0 | 5.02 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.02 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.06 Other | | 0.1756 | | | 8.52 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 = 247 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672393 -3017.0463 -3017.0463 10899.613 -1628.8581 923.18909 33404.509 -3017.0463 0 1672400 -3017.1812 -3017.1812 2811.6767 2114.2218 1136.987 5183.8213 -3017.1812 0 1672500 -3017.2463 -3017.2463 -776.63369 -880.77628 -541.17 -907.95478 -3017.2463 0 1672600 -3017.2481 -3017.2481 32.455558 32.327439 27.343506 37.695728 -3017.2481 0 1672700 -3017.2481 -3017.2481 14.291803 -21.882988 18.586544 46.171852 -3017.2481 0 1672800 -3017.2481 -3017.2481 2.2048242 -2.4640656 6.5201842 2.5583541 -3017.2481 0 1672900 -3017.2481 -3017.2481 0.24976871 -0.43604349 0.54318952 0.64216011 -3017.2481 0 1673000 -3017.2481 -3017.2481 0.78086065 1.0298312 0.21200919 1.1007415 -3017.2481 0 1673100 -3017.2481 -3017.2481 -0.015314957 -1.8793491 1.9460911 -0.11268684 -3017.2481 0 1673122 -3017.2481 -3017.2481 -0.015265623 -0.16118762 0.15070084 -0.035310088 -3017.2481 0 Loop time of 1.93743 on 1 procs for 729 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 = -3017.04631281 -3017.24812025 -3017.24812025 Force two-norm initial, final = 33.1537 0.000274651 Force max component initial, final = 31.7496 0.000153293 Final line search alpha, max atom move = 1 0.000153293 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2992 | 1.2992 | 1.2992 | 0.0 | 67.06 Neigh | 0.37916 | 0.37916 | 0.37916 | 0.0 | 19.57 Comm | 0.085398 | 0.085398 | 0.085398 | 0.0 | 4.41 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.06 Other | | 0.1721 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 233 Dangerous builds = 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 : 1673122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673122 -3015.5352 -3015.5352 9438.176 -1870.7859 938.50721 29246.807 -3015.5352 0 1673200 -3015.6895 -3015.6895 667.87284 -598.75385 1368.7266 1233.6458 -3015.6895 0 1673300 -3015.6915 -3015.6915 -42.876997 78.061395 -12.856026 -193.83636 -3015.6915 0 1673400 -3015.6917 -3015.6917 2.6958833 2.8243444 2.6081413 2.6551641 -3015.6917 0 1673500 -3015.6917 -3015.6917 0.2634781 0.15531514 0.33665576 0.2984634 -3015.6917 0 1673600 -3015.6917 -3015.6917 0.51750873 0.39479137 0.73121052 0.4265243 -3015.6917 0 1673700 -3015.6917 -3015.6917 0.0023366969 0.0021779514 0.006374263 -0.0015421237 -3015.6917 0 1673800 -3015.6917 -3015.6917 0.0057861328 0.0080899499 0.003300401 0.0059680475 -3015.6917 0 1673900 -3015.6917 -3015.6917 3.4671888e-05 -0.00011387949 0.00017630243 4.1592723e-05 -3015.6917 0 1673918 -3015.6917 -3015.6917 -3.8099762e-06 -4.376155e-06 -3.1920051e-06 -3.8617683e-06 -3015.6917 0 Loop time of 2.09147 on 1 procs for 796 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 = -3015.53517167 -3015.69165994 -3015.69165994 Force two-norm initial, final = 29.0557 1.05867e-08 Force max component initial, final = 27.812 4.16361e-09 Final line search alpha, max atom move = 1 4.16361e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3921 | 1.3921 | 1.3921 | 0.0 | 66.56 Neigh | 0.39841 | 0.39841 | 0.39841 | 0.0 | 19.05 Comm | 0.087562 | 0.087562 | 0.087562 | 0.0 | 4.19 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.02 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.06 Other | | 0.2116 | | | 10.12 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: 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 = 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 : 1673918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673918 -3014.2664 -3014.2664 7877.2561 -1937.4008 722.75783 24846.411 -3014.2664 0 1674000 -3014.3788 -3014.3788 -151.67636 -174.1631 -682.6449 401.77893 -3014.3788 0 1674100 -3014.3802 -3014.3802 -22.218707 -35.12498 -31.894032 0.3628913 -3014.3802 0 1674200 -3014.3802 -3014.3802 1.9623617 -0.18235182 5.7613445 0.30809252 -3014.3802 0 1674300 -3014.3802 -3014.3802 -0.38281741 -1.2075256 0.54597372 -0.48690039 -3014.3802 0 1674400 -3014.3802 -3014.3802 -1.4767715 -0.38237131 -2.9837325 -1.0642105 -3014.3802 0 1674466 -3014.3802 -3014.3802 0.09151099 0.10953125 0.073474898 0.091526822 -3014.3802 0 Loop time of 1.28192 on 1 procs for 548 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 = -3014.2663984 -3014.38018977 -3014.38018977 Force two-norm initial, final = 24.6953 0.000186641 Force max component initial, final = 23.6381 0.000104251 Final line search alpha, max atom move = 1 0.000104251 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83053 | 0.83053 | 0.83053 | 0.0 | 64.79 Neigh | 0.27894 | 0.27894 | 0.27894 | 0.0 | 21.76 Comm | 0.05475 | 0.05475 | 0.05475 | 0.0 | 4.27 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.07 Other | | 0.1166 | | | 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: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 210 Dangerous builds = 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 : 1674466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674466 -3013.2364 -3013.2364 6356.375 -1813.4497 645.47303 20237.102 -3013.2364 0 1674500 -3013.3088 -3013.3088 -325.23824 -531.79578 -196.82714 -247.09179 -3013.3088 0 1674600 -3013.3128 -3013.3128 287.55027 -456.30283 311.56028 1007.3934 -3013.3128 0 1674700 -3013.3131 -3013.3131 2.9154165 6.7736332 -2.6260538 4.5986701 -3013.3131 0 1674800 -3013.3131 -3013.3131 -0.62457692 0.22586666 -0.78486988 -1.3147275 -3013.3131 0 1674888 -3013.3131 -3013.3131 -0.67396017 -0.81145315 0.32102719 -1.5314546 -3013.3131 0 Loop time of 1.24696 on 1 procs for 422 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 = -3013.23641614 -3013.31309678 -3013.31309678 Force two-norm initial, final = 20.1323 0.00185187 Force max component initial, final = 19.2605 0.00145754 Final line search alpha, max atom move = 1 0.00145754 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76433 | 0.76433 | 0.76433 | 0.0 | 61.30 Neigh | 0.2887 | 0.2887 | 0.2887 | 0.0 | 23.15 Comm | 0.047087 | 0.047087 | 0.047087 | 0.0 | 3.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.1459 | | | 11.70 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: 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 = 187 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674888 -3012.4369 -3012.4369 5025.4435 -1347.1927 583.5532 15839.97 -3012.4369 0 1674900 -3012.4748 -3012.4748 34.766344 -196.11319 394.83869 -94.426467 -3012.4748 0 1675000 -3012.4841 -3012.4841 1.0415094 57.982141 -150.29301 95.435402 -3012.4841 0 1675100 -3012.4842 -3012.4842 -14.564675 40.355666 -54.411608 -29.638084 -3012.4842 0 1675200 -3012.4842 -3012.4842 0.56900592 15.764289 -12.165133 -1.8921384 -3012.4842 0 1675300 -3012.4842 -3012.4842 -1.7223257 -0.89780447 -1.8899625 -2.3792101 -3012.4842 0 1675400 -3012.4842 -3012.4842 -0.61319417 -1.0063402 0.35475087 -1.1879931 -3012.4842 0 1675500 -3012.4842 -3012.4842 -0.54244329 -0.85936153 -0.28787719 -0.48009116 -3012.4842 0 1675600 -3012.4842 -3012.4842 -0.036730452 -0.081239658 -0.06981003 0.040858334 -3012.4842 0 1675700 -3012.4842 -3012.4842 0.080078202 0.06910028 0.070403808 0.10073052 -3012.4842 0 1675734 -3012.4842 -3012.4842 -0.01526373 -0.038911367 0.0025107795 -0.0093906032 -3012.4842 0 Loop time of 1.66199 on 1 procs for 846 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 = -3012.43694414 -3012.48418123 -3012.48418123 Force two-norm initial, final = 15.7444 4.16421e-05 Force max component initial, final = 15.0805 3.70562e-05 Final line search alpha, max atom move = 1 3.70562e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 69.36 Neigh | 0.26844 | 0.26844 | 0.26844 | 0.0 | 16.15 Comm | 0.073747 | 0.073747 | 0.073747 | 0.0 | 4.44 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.08 Other | | 0.1653 | | | 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: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 210 Dangerous builds = 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 : 1675734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675734 -3011.8614 -3011.8614 3514.0463 -1182.2084 359.56528 11364.782 -3011.8614 0 1675800 -3011.8855 -3011.8855 298.76461 496.88415 560.88841 -161.47875 -3011.8855 0 1675900 -3011.8862 -3011.8862 34.121217 70.737021 16.079893 15.546737 -3011.8862 0 1676000 -3011.8862 -3011.8862 -14.139668 -8.0886631 -28.917873 -5.4124669 -3011.8862 0 1676100 -3011.8862 -3011.8862 0.3852938 0.54522388 0.22795196 0.38270558 -3011.8862 0 1676200 -3011.8862 -3011.8862 3.2637324 6.3175569 4.7924043 -1.3187641 -3011.8862 0 1676300 -3011.8862 -3011.8862 0.18792733 0.16924611 0.41095984 -0.016423951 -3011.8862 0 1676378 -3011.8862 -3011.8862 0.11102115 0.054107832 0.27915611 -0.00020048399 -3011.8862 0 Loop time of 1.93906 on 1 procs for 644 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 = -3011.86143134 -3011.88616544 -3011.88616544 Force two-norm initial, final = 11.3125 0.00038568 Force max component initial, final = 10.8227 0.000265886 Final line search alpha, max atom move = 1 0.000265886 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 71.25 Neigh | 0.24391 | 0.24391 | 0.24391 | 0.0 | 12.58 Comm | 0.067761 | 0.067761 | 0.067761 | 0.0 | 3.49 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.05 Other | | 0.2445 | | | 12.61 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: 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 = 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 : 1676378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676378 -3011.5015 -3011.5015 2163.4099 -804.49361 204.29598 7090.4275 -3011.5015 0 1676400 -3011.5101 -3011.5101 143.67402 656.69941 -518.63484 292.9575 -3011.5101 0 1676500 -3011.5112 -3011.5112 -11.902743 -2.4777577 -7.9038233 -25.326649 -3011.5112 0 1676600 -3011.5112 -3011.5112 11.005186 -23.347328 16.443466 39.919421 -3011.5112 0 1676700 -3011.5112 -3011.5112 -9.7953772 -19.253075 -10.388456 0.25539905 -3011.5112 0 1676800 -3011.5112 -3011.5112 -0.6960652 -1.5932021 0.20856554 -0.70355899 -3011.5112 0 1676900 -3011.5112 -3011.5112 -0.051563347 0.16214439 -0.42695962 0.11012519 -3011.5112 0 1677000 -3011.5112 -3011.5112 0.22058351 0.58787465 0.281517 -0.20764112 -3011.5112 0 1677100 -3011.5112 -3011.5112 -0.10182176 -0.021851305 -0.090466659 -0.19314731 -3011.5112 0 1677200 -3011.5112 -3011.5112 0.0025934734 0.025904891 -0.014292516 -0.0038319545 -3011.5112 0 1677300 -3011.5112 -3011.5112 -0.00013447238 -0.00015005914 -0.00011165139 -0.00014170661 -3011.5112 0 1677400 -3011.5112 -3011.5112 3.044736e-07 -5.0295505e-06 7.567865e-06 -1.6248937e-06 -3011.5112 0 1677445 -3011.5112 -3011.5112 -1.559493e-07 -1.6404163e-07 -1.8517985e-07 -1.1862643e-07 -3011.5112 0 Loop time of 3.16137 on 1 procs for 1067 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 = -3011.50148613 -3011.51123475 -3011.51123475 Force two-norm initial, final = 7.06153 3.4918e-10 Force max component initial, final = 6.7535 1.76399e-10 Final line search alpha, max atom move = 1 1.76399e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.35 | 2.35 | 2.35 | 0.0 | 74.33 Neigh | 0.2756 | 0.2756 | 0.2756 | 0.0 | 8.72 Comm | 0.1657 | 0.1657 | 0.1657 | 0.0 | 5.24 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.02 Modify | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 0.05 Other | | 0.3679 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 162 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677445 -3011.3542 -3011.3542 1039.4175 -130.77875 245.82553 3003.2057 -3011.3542 0 1677500 -3011.3559 -3011.3559 109.91093 173.90797 139.9272 15.89762 -3011.3559 0 1677600 -3011.356 -3011.356 -7.3694142 -13.847381 -2.7559056 -5.504956 -3011.356 0 1677700 -3011.356 -3011.356 0.11493906 1.312029 -1.4372834 0.4700716 -3011.356 0 1677800 -3011.356 -3011.356 -0.74154051 -0.94668758 -0.8343626 -0.44357136 -3011.356 0 1677807 -3011.356 -3011.356 -0.2557196 -0.54131616 0.019200814 -0.24504347 -3011.356 0 Loop time of 1.17583 on 1 procs for 362 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 = -3011.35422016 -3011.35596222 -3011.35596222 Force two-norm initial, final = 2.98007 0.000759871 Force max component initial, final = 2.86084 0.000515685 Final line search alpha, max atom move = 1 0.000515685 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73391 | 0.73391 | 0.73391 | 0.0 | 62.42 Neigh | 0.26506 | 0.26506 | 0.26506 | 0.0 | 22.54 Comm | 0.071226 | 0.071226 | 0.071226 | 0.0 | 6.06 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.06 Other | | 0.1048 | | | 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: 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 = 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 : 1677807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677807 -3011.4181 -3011.4181 -327.94821 155.6913 -38.852764 -1100.6832 -3011.4181 0 1677900 -3011.4184 -3011.4184 -25.040128 -68.259881 -1.7466164 -5.1138872 -3011.4184 0 1678000 -3011.4184 -3011.4184 -0.52881855 -0.51780722 -0.66156391 -0.40708453 -3011.4184 0 1678100 -3011.4184 -3011.4184 -0.45202442 -0.75854474 -1.1158667 0.51833817 -3011.4184 0 1678200 -3011.4184 -3011.4184 -0.0010310764 -0.00024182714 0.00035010139 -0.0032015035 -3011.4184 0 1678300 -3011.4184 -3011.4184 -2.214926e-06 -5.1589265e-05 5.0280624e-05 -5.3361367e-06 -3011.4184 0 1678397 -3011.4184 -3011.4184 6.6220885e-08 2.4987825e-07 -2.1394217e-07 1.6272658e-07 -3011.4184 0 Loop time of 1.2835 on 1 procs for 590 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 = -3011.41810639 -3011.41835505 -3011.41835505 Force two-norm initial, final = 1.1012 6.71312e-10 Force max component initial, final = 1.04856 2.38041e-10 Final line search alpha, max atom move = 1 2.38041e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 79.74 Neigh | 0.062255 | 0.062255 | 0.062255 | 0.0 | 4.85 Comm | 0.039243 | 0.039243 | 0.039243 | 0.0 | 3.06 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.06 Other | | 0.1576 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1678397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678397 -3011.6926 -3011.6926 -1506.9389 591.96494 -78.751147 -5034.0304 -3011.6926 0 1678400 -3011.6934 -3011.6934 -7.0745407 -3556.6443 -1391.2144 4926.6351 -3011.6934 0 1678500 -3011.6978 -3011.6978 -82.310938 -105.18035 -129.78903 -11.963434 -3011.6978 0 1678600 -3011.6978 -3011.6978 -2.8682481 -5.1509416 2.4803103 -5.9341131 -3011.6978 0 1678700 -3011.6978 -3011.6978 5.1681535 1.294363 7.3670852 6.8430124 -3011.6978 0 1678800 -3011.6978 -3011.6978 -6.5468089 -6.269762 -1.9949743 -11.37569 -3011.6978 0 1678900 -3011.6978 -3011.6978 -0.02641831 0.11713006 -0.14493694 -0.051448054 -3011.6978 0 1679000 -3011.6978 -3011.6978 -0.058379066 0.059323175 -0.060702667 -0.17375771 -3011.6978 0 1679100 -3011.6978 -3011.6978 -0.00030170588 -0.00053791426 -0.00164801 0.0012808067 -3011.6978 0 1679200 -3011.6978 -3011.6978 -1.3484793e-05 -2.2444328e-05 5.9538403e-06 -2.3963891e-05 -3011.6978 0 1679255 -3011.6978 -3011.6978 -2.5678822e-07 -2.6383839e-07 -4.3785166e-07 -6.8674607e-08 -3011.6978 0 Loop time of 2.67438 on 1 procs for 858 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 = -3011.69258999 -3011.69780995 -3011.69780995 Force two-norm initial, final = 5.01533 5.62916e-10 Force max component initial, final = 4.79557 4.17077e-10 Final line search alpha, max atom move = 1 4.17077e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1062 | 2.1062 | 2.1062 | 0.0 | 78.75 Neigh | 0.26659 | 0.26659 | 0.26659 | 0.0 | 9.97 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 4.23 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.05 Other | | 0.1868 | | | 6.98 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: 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 = 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 : 1679255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679255 -3012.1819 -3012.1819 -2717.8742 971.20112 -237.8583 -8886.9653 -3012.1819 0 1679300 -3012.1973 -3012.1973 9.1300019 -519.80607 -316.38702 863.58309 -3012.1973 0 1679400 -3012.1984 -3012.1984 -40.620872 -57.787313 -81.853959 17.778654 -3012.1984 0 1679500 -3012.1984 -3012.1984 17.113032 -4.9184311 31.138636 25.11889 -3012.1984 0 1679600 -3012.1984 -3012.1984 -3.5308703 -8.5384102 0.16412528 -2.2183258 -3012.1984 0 1679700 -3012.1984 -3012.1984 -3.5169677 -5.6740086 -1.3807056 -3.4961889 -3012.1984 0 1679800 -3012.1984 -3012.1984 -0.14221646 -0.099586354 -0.1845163 -0.14254674 -3012.1984 0 1679900 -3012.1984 -3012.1984 -0.18984925 -0.097465563 -0.21445579 -0.25762638 -3012.1984 0 1680000 -3012.1984 -3012.1984 0.082546563 -0.016886472 0.075598268 0.18892789 -3012.1984 0 1680100 -3012.1984 -3012.1984 0.0025661502 -0.00072059929 0.006142084 0.0022769657 -3012.1984 0 1680144 -3012.1984 -3012.1984 7.5084224e-05 1.3857804e-05 0.00011433108 9.7063785e-05 -3012.1984 0 Loop time of 2.81545 on 1 procs for 889 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 = -3012.18191615 -3012.19844392 -3012.19844392 Force two-norm initial, final = 8.84779 2.45915e-07 Force max component initial, final = 8.46524 1.0889e-07 Final line search alpha, max atom move = 1 1.0889e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0319 | 2.0319 | 2.0319 | 0.0 | 72.17 Neigh | 0.3431 | 0.3431 | 0.3431 | 0.0 | 12.19 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 4.74 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.02 Modify | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.60 Other | | 0.2897 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 194 Dangerous builds = 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 : 1680144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680144 -3012.8909 -3012.8909 -4014.8163 1071.838 -419.12981 -12697.157 -3012.8909 0 1680200 -3012.9235 -3012.9235 -188.84626 -868.66459 -308.76751 610.89333 -3012.9235 0 1680300 -3012.9252 -3012.9252 -13.053104 31.54974 -26.33395 -44.3751 -3012.9252 0 1680400 -3012.9252 -3012.9252 -9.7876014 23.490357 -46.341557 -6.5116037 -3012.9252 0 1680500 -3012.9252 -3012.9252 -2.6844285 -0.95835526 -3.6315464 -3.4633837 -3012.9252 0 1680600 -3012.9252 -3012.9252 -0.13281449 -0.35719289 0.023045285 -0.064295877 -3012.9252 0 1680700 -3012.9252 -3012.9252 -0.68740235 -0.41405665 -0.9232419 -0.7249085 -3012.9252 0 1680759 -3012.9252 -3012.9252 0.48618417 0.26162244 0.51777218 0.67915789 -3012.9252 0 Loop time of 2.4537 on 1 procs for 615 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 = -3012.89089894 -3012.92521602 -3012.92521602 Force two-norm initial, final = 12.6146 0.00089968 Force max component initial, final = 12.0927 0.000646825 Final line search alpha, max atom move = 1 0.000646825 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6371 | 1.6371 | 1.6371 | 0.0 | 66.72 Neigh | 0.4882 | 0.4882 | 0.4882 | 0.0 | 19.90 Comm | 0.12602 | 0.12602 | 0.12602 | 0.0 | 5.14 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.05 Other | | 0.201 | | | 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: 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 = 220 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 : 1680759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680759 -3013.828 -3013.828 -5197.9662 1357.5457 -583.37586 -16368.068 -3013.828 0 1680800 -3013.8837 -3013.8837 205.0563 -732.76063 -50.17971 1398.1092 -3013.8837 0 1680900 -3013.8862 -3013.8862 -17.594781 69.045739 17.22234 -139.05242 -3013.8862 0 1681000 -3013.8862 -3013.8862 -77.968365 -54.630054 -67.016955 -112.25809 -3013.8862 0 1681100 -3013.8862 -3013.8862 -2.0424705 -7.1074811 -0.8270585 1.8071282 -3013.8862 0 1681200 -3013.8862 -3013.8862 0.13817602 0.23724082 -0.018616362 0.19590359 -3013.8862 0 1681300 -3013.8862 -3013.8862 -0.24564502 0.1740177 -0.54850404 -0.36244872 -3013.8862 0 1681400 -3013.8862 -3013.8862 0.0059254998 -0.033123449 0.11054362 -0.059643675 -3013.8862 0 1681500 -3013.8862 -3013.8862 -0.0052525573 -0.013521792 -0.013032445 0.010796565 -3013.8862 0 1681600 -3013.8862 -3013.8862 -6.812901e-07 -3.4648175e-06 4.9544956e-06 -3.5335484e-06 -3013.8862 0 1681675 -3013.8862 -3013.8862 5.311247e-07 -5.6538963e-08 5.2995306e-07 1.11996e-06 -3013.8862 0 Loop time of 2.97182 on 1 procs for 916 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 = -3013.82798081 -3013.88624108 -3013.88624108 Force two-norm initial, final = 16.2645 1.19453e-09 Force max component initial, final = 15.5853 1.0664e-09 Final line search alpha, max atom move = 1 1.0664e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1451 | 2.1451 | 2.1451 | 0.0 | 72.18 Neigh | 0.2917 | 0.2917 | 0.2917 | 0.0 | 9.82 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 4.95 Output | 0.012908 | 0.012908 | 0.012908 | 0.0 | 0.43 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.06 Other | | 0.3733 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 210 Dangerous builds = 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 : 1681675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681675 -3015.0002 -3015.0002 -6336.8041 1521.2121 -627.59042 -19904.034 -3015.0002 0 1681700 -3015.0776 -3015.0776 167.63133 968.0758 173.86663 -639.04842 -3015.0776 0 1681800 -3015.0883 -3015.0883 -13.517421 -30.941481 13.156598 -22.767379 -3015.0883 0 1681900 -3015.0883 -3015.0883 2.4530417 22.854119 20.30881 -35.803805 -3015.0883 0 1682000 -3015.0883 -3015.0883 -8.6233736 -27.941014 -15.080306 17.151199 -3015.0883 0 1682100 -3015.0883 -3015.0883 0.58993605 0.44502236 0.89053319 0.4342526 -3015.0883 0 1682200 -3015.0883 -3015.0883 -0.053082192 -0.05863855 0.050241684 -0.15084971 -3015.0883 0 1682300 -3015.0883 -3015.0883 -0.017913723 -0.014745853 -0.033351903 -0.0056434123 -3015.0883 0 1682400 -3015.0883 -3015.0883 8.4053119e-05 -0.010501316 0.026893173 -0.016139698 -3015.0883 0 1682500 -3015.0883 -3015.0883 8.4195634e-06 1.1696948e-05 6.4255251e-06 7.1362175e-06 -3015.0883 0 1682600 -3015.0883 -3015.0883 1.9334266e-07 3.0758847e-08 3.3336753e-07 2.1590161e-07 -3015.0883 0 1682615 -3015.0883 -3015.0883 1.8944239e-07 1.2580088e-07 4.0708404e-07 3.5442248e-08 -3015.0883 0 Loop time of 2.96647 on 1 procs for 940 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 = -3015.00023919 -3015.08832401 -3015.08832401 Force two-norm initial, final = 19.7712 4.11381e-10 Force max component initial, final = 18.9464 3.87372e-10 Final line search alpha, max atom move = 1 3.87372e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1667 | 2.1667 | 2.1667 | 0.0 | 73.04 Neigh | 0.34558 | 0.34558 | 0.34558 | 0.0 | 11.65 Comm | 0.17321 | 0.17321 | 0.17321 | 0.0 | 5.84 Output | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.01 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.06 Other | | 0.2788 | | | 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: 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 = 210 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682615 -3016.4132 -3016.4132 -7437.7852 1562.2685 -718.19751 -23157.426 -3016.4132 0 1682700 -3016.5343 -3016.5343 -230.33269 366.27439 -445.00995 -612.26249 -3016.5343 0 1682800 -3016.536 -3016.536 -4.261381 40.07489 -37.698387 -15.160646 -3016.536 0 1682900 -3016.5361 -3016.5361 25.040955 0.17905012 49.881587 25.062229 -3016.5361 0 1683000 -3016.5361 -3016.5361 -5.3015842 -1.2487599 -5.0783859 -9.5776067 -3016.5361 0 1683100 -3016.5361 -3016.5361 -0.20055895 0.076659971 -0.2767857 -0.40155113 -3016.5361 0 1683200 -3016.5361 -3016.5361 0.24464078 0.0059975232 0.64307436 0.084850446 -3016.5361 0 1683300 -3016.5361 -3016.5361 -0.093681471 -0.074062475 -0.21298994 0.0060079995 -3016.5361 0 1683400 -3016.5361 -3016.5361 0.0020869416 -0.011105962 0.0064115734 0.010955214 -3016.5361 0 1683500 -3016.5361 -3016.5361 5.9755927e-05 0.00061250677 0.00048141462 -0.00091465361 -3016.5361 0 1683600 -3016.5361 -3016.5361 2.9709062e-07 5.2549111e-07 -1.0245109e-06 1.3902916e-06 -3016.5361 0 1683601 -3016.5361 -3016.5361 -5.3099879e-07 -8.6097313e-07 1.9896274e-07 -9.3098597e-07 -3016.5361 0 Loop time of 3.94567 on 1 procs for 986 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 = -3016.41322876 -3016.53607498 -3016.53607498 Force two-norm initial, final = 23.0022 1.80774e-09 Force max component initial, final = 22.0352 8.85877e-10 Final line search alpha, max atom move = 1 8.85877e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6586 | 2.6586 | 2.6586 | 0.0 | 67.38 Neigh | 0.71613 | 0.71613 | 0.71613 | 0.0 | 18.15 Comm | 0.16291 | 0.16291 | 0.16291 | 0.0 | 4.13 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.01 Modify | 0.0020564 | 0.0020564 | 0.0020564 | 0.0 | 0.05 Other | | 0.4056 | | | 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: 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 = 278 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683601 -3018.0648 -3018.0648 -8457.8855 1495.9101 -766.01016 -26103.556 -3018.0648 0 1683700 -3018.2237 -3018.2237 -20.284518 -411.35594 563.13756 -212.63517 -3018.2237 0 1683800 -3018.2245 -3018.2245 -34.611169 -42.875469 -21.753871 -39.204167 -3018.2245 0 1683900 -3018.2246 -3018.2246 35.721969 21.453606 19.35482 66.357481 -3018.2246 0 1684000 -3018.2246 -3018.2246 5.018785 -9.8644281 -1.8899465 26.81073 -3018.2246 0 1684100 -3018.2246 -3018.2246 -0.68376922 -0.55823339 -0.91008551 -0.58298876 -3018.2246 0 1684200 -3018.2246 -3018.2246 0.76985481 0.97019572 -0.017266298 1.356635 -3018.2246 0 1684223 -3018.2246 -3018.2246 -0.102061 0.035269772 -0.36874802 0.02729526 -3018.2246 0 Loop time of 1.64164 on 1 procs for 622 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 = -3018.06482633 -3018.22457859 -3018.22457859 Force two-norm initial, final = 25.924 0.000517185 Force max component initial, final = 24.8279 0.000350577 Final line search alpha, max atom move = 1 0.000350577 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96654 | 0.96654 | 0.96654 | 0.0 | 58.88 Neigh | 0.45655 | 0.45655 | 0.45655 | 0.0 | 27.81 Comm | 0.08638 | 0.08638 | 0.08638 | 0.0 | 5.26 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.07 Other | | 0.1307 | | | 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: 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 = 290 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 : 1684223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684223 -3019.9311 -3019.9311 -9380.9037 1138.8688 -725.591 -28555.989 -3019.9311 0 1684300 -3020.121 -3020.121 -699.50847 -2080.7175 1563.1084 -1580.9163 -3020.121 0 1684400 -3020.1247 -3020.1247 -80.908568 -112.91627 -133.36375 3.5543113 -3020.1247 0 1684500 -3020.1248 -3020.1248 9.5215325 6.552121 2.5024967 19.50998 -3020.1248 0 1684600 -3020.1248 -3020.1248 1.0288181 -2.4922409 15.870703 -10.292008 -3020.1248 0 1684700 -3020.1248 -3020.1248 -1.5549368 -7.1666863 0.32316707 2.1787087 -3020.1248 0 1684800 -3020.1248 -3020.1248 0.33631597 0.71111262 0.22990971 0.067925584 -3020.1248 0 1684900 -3020.1248 -3020.1248 0.080510865 -0.041156889 -0.058818377 0.34150786 -3020.1248 0 1685000 -3020.1248 -3020.1248 0.00012240281 -0.0007267577 0.00067717781 0.00041678832 -3020.1248 0 1685100 -3020.1248 -3020.1248 6.2626637e-07 -1.1426488e-06 -2.6498846e-07 3.2864364e-06 -3020.1248 0 1685200 -3020.1248 -3020.1248 2.746972e-07 5.2528681e-07 -2.1389501e-08 3.2019429e-07 -3020.1248 0 1685249 -3020.1248 -3020.1248 2.6558668e-07 1.403731e-07 2.8446992e-07 3.7191703e-07 -3020.1248 0 Loop time of 2.35642 on 1 procs for 1026 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 = -3019.9310584 -3020.12477721 -3020.12477721 Force two-norm initial, final = 28.3402 4.6623e-10 Force max component initial, final = 27.1473 3.53584e-10 Final line search alpha, max atom move = 1 3.53584e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5842 | 1.5842 | 1.5842 | 0.0 | 67.23 Neigh | 0.44401 | 0.44401 | 0.44401 | 0.0 | 18.84 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 5.04 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.02 Modify | 0.0020242 | 0.0020242 | 0.0020242 | 0.0 | 0.09 Other | | 0.2068 | | | 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: 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 = 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 : 1685249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685249 -3021.9499 -3021.9499 -9912.1061 607.99681 -570.45653 -29773.858 -3021.9499 0 1685300 -3022.1562 -3022.1562 960.86545 2039.3409 588.14168 255.11382 -3022.1562 0 1685400 -3022.1647 -3022.1647 6.4042134 77.496982 214.94687 -273.23122 -3022.1647 0 1685500 -3022.165 -3022.165 -16.533099 -26.772404 -1.7738402 -21.053051 -3022.165 0 1685600 -3022.165 -3022.165 30.272379 55.162743 7.7588955 27.8955 -3022.165 0 1685700 -3022.165 -3022.165 -0.13468304 -0.35341021 -0.14265273 0.092013809 -3022.165 0 1685800 -3022.165 -3022.165 -0.00089782974 -0.030012018 -0.013489109 0.040807638 -3022.165 0 1685900 -3022.165 -3022.165 0.0032473566 0.0052945826 0.0010052772 0.0034422101 -3022.165 0 1686000 -3022.165 -3022.165 7.6001139e-06 8.7638181e-06 8.4750402e-06 5.5614835e-06 -3022.165 0 1686052 -3022.165 -3022.165 -9.3780453e-09 -1.3334093e-08 -5.8464875e-08 4.3664833e-08 -3022.165 0 Loop time of 2.62971 on 1 procs for 803 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 = -3021.94989888 -3022.16498982 -3022.16498982 Force two-norm initial, final = 29.5477 1.27348e-10 Force max component initial, final = 28.2906 5.55262e-11 Final line search alpha, max atom move = 1 5.55262e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6927 | 1.6927 | 1.6927 | 0.0 | 64.37 Neigh | 0.50408 | 0.50408 | 0.50408 | 0.0 | 19.17 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 5.63 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.02 Modify | 0.0017173 | 0.0017173 | 0.0017173 | 0.0 | 0.07 Other | | 0.2827 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 230 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686052 -3024.0046 -3024.0046 -9873.0378 -151.3102 -177.31033 -29290.493 -3024.0046 0 1686100 -3024.205 -3024.205 299.24825 499.85632 853.17749 -455.28907 -3024.205 0 1686200 -3024.2152 -3024.2152 -104.70275 57.951153 -502.46224 130.40285 -3024.2152 0 1686300 -3024.2154 -3024.2154 -10.920029 -10.993951 -6.6207462 -15.145391 -3024.2154 0 1686400 -3024.2154 -3024.2154 6.2185281 13.080995 11.77253 -6.1979407 -3024.2154 0 1686500 -3024.2154 -3024.2154 -2.9131203 4.7621913 -8.6477854 -4.8537668 -3024.2154 0 1686600 -3024.2154 -3024.2154 -0.36459843 1.8539397 2.3507148 -5.2984498 -3024.2154 0 1686700 -3024.2154 -3024.2154 5.1806 10.590297 5.6200439 -0.66854056 -3024.2154 0 1686800 -3024.2154 -3024.2154 0.060815404 0.074762218 0.073818146 0.033865849 -3024.2154 0 1686900 -3024.2154 -3024.2154 -0.00013639534 -0.0017309536 0.0012761388 4.5628815e-05 -3024.2154 0 1687000 -3024.2154 -3024.2154 2.8590588e-06 -7.355514e-05 2.4311586e-05 5.782073e-05 -3024.2154 0 1687100 -3024.2154 -3024.2154 -1.7524386e-06 1.6899894e-06 -7.6973557e-06 7.5005059e-07 -3024.2154 0 1687162 -3024.2154 -3024.2154 -8.2031381e-08 -1.2872996e-07 -7.5778753e-08 -4.1585432e-08 -3024.2154 0 Loop time of 3.06926 on 1 procs for 1110 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 = -3024.00459514 -3024.21540487 -3024.21540487 Force two-norm initial, final = 29.0733 2.34972e-10 Force max component initial, final = 27.8166 1.22175e-10 Final line search alpha, max atom move = 1 1.22175e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0717 | 2.0717 | 2.0717 | 0.0 | 67.50 Neigh | 0.554 | 0.554 | 0.554 | 0.0 | 18.05 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 5.32 Output | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.02 Modify | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.09 Other | | 0.2771 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 327 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 : 1687162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687162 -3025.8997 -3025.8997 -8996.1563 -1267.58 440.82008 -26161.709 -3025.8997 0 1687200 -3026.0587 -3026.0587 455.63412 68.300764 807.60113 491.00045 -3026.0587 0 1687300 -3026.0683 -3026.0683 27.784167 -15.541512 72.535726 26.358286 -3026.0683 0 1687400 -3026.0686 -3026.0686 -12.349268 -48.304741 8.3256817 2.9312548 -3026.0686 0 1687500 -3026.0686 -3026.0686 13.279116 -11.692384 16.354864 35.174868 -3026.0686 0 1687600 -3026.0686 -3026.0686 -4.7999529 -5.4942173 -3.148722 -5.7569195 -3026.0686 0 1687700 -3026.0686 -3026.0686 -0.15616547 0.10989849 -0.68137595 0.10298105 -3026.0686 0 1687800 -3026.0686 -3026.0686 0.4216274 0.55419103 0.45868149 0.25200968 -3026.0686 0 1687900 -3026.0686 -3026.0686 0.13669876 0.035393365 0.30052474 0.074178162 -3026.0686 0 1688000 -3026.0686 -3026.0686 -0.012691178 0.039747598 -0.14695601 0.069134877 -3026.0686 0 1688100 -3026.0686 -3026.0686 -0.049044108 -0.037869482 -0.015001826 -0.094261015 -3026.0686 0 1688200 -3026.0686 -3026.0686 -0.081750067 -0.17768762 0.011443458 -0.079006036 -3026.0686 0 1688300 -3026.0686 -3026.0686 0.0019333547 0.00082232694 -0.00029180114 0.0052695384 -3026.0686 0 1688400 -3026.0686 -3026.0686 -6.7424125e-07 -8.9331562e-07 2.2202525e-06 -3.3496606e-06 -3026.0686 0 1688410 -3026.0686 -3026.0686 6.3366233e-06 -6.4700298e-05 4.6730263e-05 3.6979905e-05 -3026.0686 0 Loop time of 2.84313 on 1 procs for 1248 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 = -3025.89969959 -3026.06864555 -3026.06864555 Force two-norm initial, final = 26.0141 8.42886e-08 Force max component initial, final = 24.8326 6.138e-08 Final line search alpha, max atom move = 1 6.138e-08 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1206 | 2.1206 | 2.1206 | 0.0 | 74.59 Neigh | 0.26924 | 0.26924 | 0.26924 | 0.0 | 9.47 Comm | 0.16204 | 0.16204 | 0.16204 | 0.0 | 5.70 Output | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.02 Modify | 0.0026281 | 0.0026281 | 0.0026281 | 0.0 | 0.09 Other | | 0.2879 | | | 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: 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 = 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 : 1688410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688410 -3027.3605 -3027.3605 -6713.1662 -2320.9754 1530.0287 -19348.552 -3027.3605 0 1688500 -3027.4524 -3027.4524 225.14047 238.65194 -361.60921 798.37868 -3027.4524 0 1688600 -3027.4532 -3027.4532 7.7883787 36.152529 -7.7030398 -5.084353 -3027.4532 0 1688700 -3027.4532 -3027.4532 4.6477039 -25.427155 -10.038805 49.409071 -3027.4532 0 1688800 -3027.4532 -3027.4532 -8.7719772 -10.596598 1.2116557 -16.930989 -3027.4532 0 1688900 -3027.4532 -3027.4532 0.131105 -0.16621937 0.56748538 -0.0079510295 -3027.4532 0 1689000 -3027.4532 -3027.4532 0.079160891 -0.002477494 0.098658483 0.14130168 -3027.4532 0 1689100 -3027.4532 -3027.4532 0.23102715 0.56018064 -0.010363422 0.14326422 -3027.4532 0 1689200 -3027.4532 -3027.4532 -3.0222835e-05 -6.0655956e-05 -6.0263711e-05 3.0251163e-05 -3027.4532 0 1689220 -3027.4532 -3027.4532 -7.2790535e-06 -7.321465e-06 -0.00010270658 8.8190883e-05 -3027.4532 0 Loop time of 1.94769 on 1 procs for 810 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 = -3027.36046562 -3027.45324061 -3027.45324061 Force two-norm initial, final = 19.426 6.44979e-07 Force max component initial, final = 18.3575 1.15975e-07 Final line search alpha, max atom move = 1 1.15975e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.334 | 1.334 | 1.334 | 0.0 | 68.49 Neigh | 0.31333 | 0.31333 | 0.31333 | 0.0 | 16.09 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 6.56 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.02 Modify | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.08 Other | | 0.1707 | | | 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: 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 = 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 : 1689220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689220 -3028.1049 -3028.1049 -3384.9592 -3416.186 2703.8905 -9442.582 -3028.1049 0 1689300 -3028.126 -3028.126 -228.41169 66.694604 -390.16798 -361.76169 -3028.126 0 1689400 -3028.1266 -3028.1266 16.281001 -0.71670716 16.890581 32.66913 -3028.1266 0 1689500 -3028.1266 -3028.1266 -5.307705 -6.7214067 -28.4617 19.259991 -3028.1266 0 1689600 -3028.1266 -3028.1266 -3.9302845 -3.9799595 -8.9583922 1.1474982 -3028.1266 0 1689700 -3028.1266 -3028.1266 0.89563266 1.4292316 1.0360075 0.22165889 -3028.1266 0 1689800 -3028.1266 -3028.1266 -1.4267901 -0.19283591 -1.4541603 -2.633374 -3028.1266 0 1689837 -3028.1266 -3028.1266 0.047316141 0.073007106 0.11649023 -0.047548919 -3028.1266 0 Loop time of 1.73409 on 1 procs for 617 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 = -3028.10489484 -3028.1266253 -3028.1266253 Force two-norm initial, final = 10.2712 0.000148138 Force max component initial, final = 8.95612 0.000110463 Final line search alpha, max atom move = 1 0.000110463 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 58.75 Neigh | 0.40955 | 0.40955 | 0.40955 | 0.0 | 23.62 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 6.67 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.02 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.08 Other | | 0.1884 | | | 10.86 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: 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 = 274 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 : 1689837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689837 -3028.0033 -3028.0033 419.18521 -4518.3697 3889.7416 1886.1837 -3028.0033 0 1689900 -3028.0046 -3028.0046 0.078043242 77.879424 -61.931241 -15.714053 -3028.0046 0 1690000 -3028.0047 -3028.0047 -0.070182005 1.5130829 -1.6883184 -0.03531055 -3028.0047 0 1690100 -3028.0047 -3028.0047 -2.0177607 -2.0717665 -1.005269 -2.9762465 -3028.0047 0 1690200 -3028.0047 -3028.0047 -1.032663 -1.1053686 -1.5509977 -0.44162288 -3028.0047 0 1690300 -3028.0047 -3028.0047 -0.17915303 0.054131145 -0.17695072 -0.41463952 -3028.0047 0 1690400 -3028.0047 -3028.0047 -0.081945869 0.093596221 -0.052832485 -0.28660134 -3028.0047 0 1690500 -3028.0047 -3028.0047 0.054988794 -0.062377494 0.042035807 0.18530807 -3028.0047 0 1690590 -3028.0047 -3028.0047 0.15290477 0.16115886 -0.14797059 0.44552602 -3028.0047 0 Loop time of 1.64847 on 1 procs for 753 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 = -3028.00325078 -3028.00467037 -3028.00467037 Force two-norm initial, final = 5.96052 0.000477348 Force max component initial, final = 4.28496 0.000422502 Final line search alpha, max atom move = 1 0.000422502 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 74.28 Neigh | 0.16989 | 0.16989 | 0.16989 | 0.0 | 10.31 Comm | 0.082085 | 0.082085 | 0.082085 | 0.0 | 4.98 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.02 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.08 Other | | 0.1702 | | | 10.32 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: 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 = 132 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 : 1690590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690590 -3027.1769 -3027.1769 4095.7272 -4850.6224 4821.4602 12316.344 -3027.1769 0 1690600 -3027.203 -3027.203 -3330.875 -8585.6729 -2309.9031 902.95112 -3027.203 0 1690700 -3027.211 -3027.211 83.30834 67.413538 178.19534 4.3161452 -3027.211 0 1690800 -3027.2111 -3027.2111 -5.63124 -5.5364764 -7.5714072 -3.7858365 -3027.2111 0 1690900 -3027.2111 -3027.2111 1.9954419 -3.5123902 9.5772398 -0.078523824 -3027.2111 0 1691000 -3027.2111 -3027.2111 0.72900813 -2.0665911 6.686246 -2.4326305 -3027.2111 0 1691100 -3027.2111 -3027.2111 -1.0746613 -2.186883 -0.81737863 -0.21972217 -3027.2111 0 1691200 -3027.2111 -3027.2111 -0.5212542 0.31777385 -0.54388394 -1.3376525 -3027.2111 0 1691300 -3027.2111 -3027.2111 -0.051076889 0.029779624 -0.11377252 -0.069237772 -3027.2111 0 1691400 -3027.2111 -3027.2111 -8.3517229e-05 -2.4177629e-05 9.3200503e-05 -0.00031957456 -3027.2111 0 1691500 -3027.2111 -3027.2111 -1.5314742e-05 9.0732021e-06 2.3960781e-05 -7.8978211e-05 -3027.2111 0 1691600 -3027.2111 -3027.2111 -4.4503976e-08 -3.6993872e-08 -4.1354063e-08 -5.5163993e-08 -3027.2111 0 1691640 -3027.2111 -3027.2111 -4.6608142e-08 1.0364242e-07 1.0327951e-07 -3.4674636e-07 -3027.2111 0 Loop time of 2.46248 on 1 procs for 1050 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 = -3027.17686278 -3027.2111238 -3027.2111238 Force two-norm initial, final = 13.8737 3.81579e-10 Force max component initial, final = 11.6803 3.28822e-10 Final line search alpha, max atom move = 1 3.28822e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7215 | 1.7215 | 1.7215 | 0.0 | 69.91 Neigh | 0.30609 | 0.30609 | 0.30609 | 0.0 | 12.43 Comm | 0.14485 | 0.14485 | 0.14485 | 0.0 | 5.88 Output | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.03 Modify | 0.0020926 | 0.0020926 | 0.0020926 | 0.0 | 0.08 Other | | 0.2873 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691640 -3025.9184 -3025.9184 6712.2063 -4719.293 5183.1094 19672.803 -3025.9184 0 1691700 -3025.9954 -3025.9954 -161.1947 -210.96984 -193.34168 -79.272567 -3025.9954 0 1691800 -3025.9987 -3025.9987 -65.66228 -18.847375 -173.02231 -5.1171592 -3025.9987 0 1691900 -3025.9987 -3025.9987 12.288209 22.032807 11.012982 3.8188389 -3025.9987 0 1692000 -3025.9987 -3025.9987 2.5433034 2.0247764 1.3904942 4.2146398 -3025.9987 0 1692100 -3025.9987 -3025.9987 0.12740737 0.37601182 -0.37739397 0.38360426 -3025.9987 0 1692200 -3025.9987 -3025.9987 0.10582 0.089891042 -0.13179413 0.3593631 -3025.9987 0 1692300 -3025.9987 -3025.9987 0.051568658 0.28433446 -0.010996136 -0.11863235 -3025.9987 0 1692400 -3025.9987 -3025.9987 0.00018618105 0.0016517009 -0.0013098456 0.00021668785 -3025.9987 0 1692500 -3025.9987 -3025.9987 1.761108e-06 -1.2301261e-06 -3.6499321e-06 1.0163382e-05 -3025.9987 0 1692568 -3025.9987 -3025.9987 -2.5102047e-08 -2.5258845e-07 2.3327004e-08 1.539553e-07 -3025.9987 0 Loop time of 2.30273 on 1 procs for 928 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.91836016 -3025.99867535 -3025.99867535 Force two-norm initial, final = 20.6505 2.86123e-10 Force max component initial, final = 18.6601 2.39696e-10 Final line search alpha, max atom move = 1 2.39696e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5541 | 1.5541 | 1.5541 | 0.0 | 67.49 Neigh | 0.38993 | 0.38993 | 0.38993 | 0.0 | 16.93 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 4.86 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.02 Modify | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 0.08 Other | | 0.2446 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1692568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692568 -3027.0822 -3027.0822 -5754.1257 -1109.3343 145.14955 -16298.192 -3027.0822 0 1692600 -3027.1416 -3027.1416 370.97592 641.56417 434.45965 36.903958 -3027.1416 0 1692700 -3027.146 -3027.146 -35.061913 -30.637889 -35.120281 -39.427567 -3027.146 0 1692800 -3027.1462 -3027.1462 -40.391189 -135.11188 -37.434012 51.372325 -3027.1462 0 1692900 -3027.1462 -3027.1462 1.5785139 7.7342104 -14.46231 11.463641 -3027.1462 0 1693000 -3027.1462 -3027.1462 2.3734182 -0.87426078 10.219712 -2.2251962 -3027.1462 0 1693100 -3027.1462 -3027.1462 1.8128397 1.1901711 3.4718302 0.77651775 -3027.1462 0 1693200 -3027.1462 -3027.1462 0.06728851 0.67047274 -0.42151124 -0.047095975 -3027.1462 0 1693300 -3027.1462 -3027.1462 0.0044189673 0.01716868 0.0044838253 -0.0083956032 -3027.1462 0 1693400 -3027.1462 -3027.1462 0.018981904 0.0089535333 0.025559886 0.022432293 -3027.1462 0 1693500 -3027.1462 -3027.1462 -3.304694e-05 0.0013436413 -0.00031516162 -0.0011276205 -3027.1462 0 1693534 -3027.1462 -3027.1462 8.1179769e-05 7.2379027e-05 -0.00070807919 0.00087923947 -3027.1462 0 Loop time of 2.57268 on 1 procs for 966 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 = -3027.08215604 -3027.14616653 -3027.14616653 Force two-norm initial, final = 16.2388 1.09157e-06 Force max component initial, final = 15.4635 8.34253e-07 Final line search alpha, max atom move = 1 8.34253e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.938 | 1.938 | 1.938 | 0.0 | 75.33 Neigh | 0.27692 | 0.27692 | 0.27692 | 0.0 | 10.76 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 3.96 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.02 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.06 Other | | 0.2539 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1693534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693534 -3025.7744 -3025.7744 7174.3217 -4894.7298 5711.3002 20706.395 -3025.7744 0 1693600 -3025.8621 -3025.8621 -1992.9222 -2494.1109 -2124.7491 -1359.9067 -3025.8621 0 1693700 -3025.8633 -3025.8633 213.45618 296.82807 93.064107 250.47635 -3025.8633 0 1693800 -3025.8634 -3025.8634 3.0346263 -3.4089437 -1.3961087 13.908931 -3025.8634 0 1693900 -3025.8634 -3025.8634 -8.7631971 -6.8445495 -13.431062 -6.0139798 -3025.8634 0 1694000 -3025.8634 -3025.8634 0.27884465 -0.0044077379 0.54377668 0.29716502 -3025.8634 0 1694100 -3025.8634 -3025.8634 0.17038252 0.10450632 0.10149474 0.30514651 -3025.8634 0 1694200 -3025.8634 -3025.8634 -0.051863298 -0.050204941 -0.053660591 -0.051724363 -3025.8634 0 1694300 -3025.8634 -3025.8634 -0.00011577968 0.00070435706 -0.0012568623 0.00020516624 -3025.8634 0 1694400 -3025.8634 -3025.8634 -1.4352587e-06 -2.7329304e-05 -9.8505774e-06 3.2874105e-05 -3025.8634 0 1694490 -3025.8634 -3025.8634 4.5324456e-08 -5.0095699e-08 -1.2794522e-07 3.1401429e-07 -3025.8634 0 Loop time of 2.18342 on 1 procs for 956 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 = -3025.77442721 -3025.86339171 -3025.86339171 Force two-norm initial, final = 21.7876 7.02497e-10 Force max component initial, final = 19.6406 2.97832e-10 Final line search alpha, max atom move = 1 2.97832e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 69.14 Neigh | 0.34684 | 0.34684 | 0.34684 | 0.0 | 15.89 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 4.90 Output | 0.015219 | 0.015219 | 0.015219 | 0.0 | 0.70 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.08 Other | | 0.2029 | | | 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: 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 = 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 : 1694490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694490 -3024.4514 -3024.4514 7392.1728 -4315.6998 5175.4239 21316.794 -3024.4514 0 1694500 -3024.5269 -3024.5269 -1584.5778 -3362.1265 -1555.5089 163.90205 -3024.5269 0 1694600 -3024.5445 -3024.5445 32.851962 -5.3806095 -60.603134 164.53963 -3024.5445 0 1694700 -3024.5454 -3024.5454 -9.2723788 -6.909495 -19.45536 -1.4522811 -3024.5454 0 1694800 -3024.5454 -3024.5454 33.278764 30.278594 19.189209 50.368489 -3024.5454 0 1694900 -3024.5454 -3024.5454 1.8657704 1.9003457 3.6254847 0.071480666 -3024.5454 0 1695000 -3024.5454 -3024.5454 -0.32334428 -0.27030331 -0.47676238 -0.22296715 -3024.5454 0 1695100 -3024.5454 -3024.5454 0.2959031 0.12925168 0.47153867 0.28691894 -3024.5454 0 1695200 -3024.5454 -3024.5454 -4.1924569e-05 0.00082217677 -0.00081069618 -0.00013725429 -3024.5454 0 1695292 -3024.5454 -3024.5454 -2.9404523e-08 7.5662437e-07 -8.1903399e-07 -2.5803955e-08 -3024.5454 0 Loop time of 1.8406 on 1 procs for 802 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 = -3024.45141058 -3024.54537594 -3024.54537594 Force two-norm initial, final = 22.1467 2.27742e-09 Force max component initial, final = 20.2256 7.77298e-10 Final line search alpha, max atom move = 1 7.77298e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.243 | 1.243 | 1.243 | 0.0 | 67.53 Neigh | 0.30538 | 0.30538 | 0.30538 | 0.0 | 16.59 Comm | 0.097764 | 0.097764 | 0.097764 | 0.0 | 5.31 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.02 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.08 Other | | 0.1926 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 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 : 1695292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695292 -3023.2514 -3023.2514 6722.8375 -3738.0847 4322.3182 19584.279 -3023.2514 0 1695300 -3023.3073 -3023.3073 -5695.0542 437.30735 -8844.8272 -8677.6427 -3023.3073 0 1695400 -3023.331 -3023.331 -55.847273 -72.468959 -73.873664 -21.199197 -3023.331 0 1695500 -3023.3312 -3023.3312 27.205804 42.609033 9.8688259 29.139554 -3023.3312 0 1695600 -3023.3312 -3023.3312 -12.147057 -10.007966 -2.7576775 -23.675529 -3023.3312 0 1695700 -3023.3312 -3023.3312 1.5700518 2.3581897 0.93364301 1.4183228 -3023.3312 0 1695800 -3023.3312 -3023.3312 -0.54091053 -1.0796596 -0.085591598 -0.45748043 -3023.3312 0 1695863 -3023.3312 -3023.3312 0.20601402 0.45326702 -0.013353845 0.17812889 -3023.3312 0 Loop time of 1.82615 on 1 procs for 571 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 = -3023.25140331 -3023.33121628 -3023.33121628 Force two-norm initial, final = 20.2296 0.000541109 Force max component initial, final = 18.5877 0.000430368 Final line search alpha, max atom move = 1 0.000430368 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 68.38 Neigh | 0.31618 | 0.31618 | 0.31618 | 0.0 | 17.31 Comm | 0.079836 | 0.079836 | 0.079836 | 0.0 | 4.37 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.07 Other | | 0.1798 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 205 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695863 -3022.2413 -3022.2413 5776.7115 -3051.9917 3469.973 16912.153 -3022.2413 0 1695900 -3022.296 -3022.296 -869.10701 984.93912 -1835.5895 -1756.6706 -3022.296 0 1696000 -3022.2994 -3022.2994 1.7064509 6.814438 52.196138 -53.891223 -3022.2994 0 1696100 -3022.2996 -3022.2996 11.133153 18.162997 -37.58318 52.819642 -3022.2996 0 1696200 -3022.2996 -3022.2996 -3.3459616 -1.8911539 -3.6898654 -4.4568656 -3022.2996 0 1696300 -3022.2996 -3022.2996 -2.7537454 -3.3617523 -1.9976993 -2.9017845 -3022.2996 0 1696400 -3022.2996 -3022.2996 0.0045677416 -0.078460805 0.020238459 0.07192557 -3022.2996 0 1696500 -3022.2996 -3022.2996 4.522741e-05 9.3419927e-05 -9.4673239e-05 0.00013693554 -3022.2996 0 1696600 -3022.2996 -3022.2996 -6.6492368e-07 2.3187744e-07 -1.2692984e-06 -9.5735011e-07 -3022.2996 0 1696624 -3022.2996 -3022.2996 -7.713576e-07 -4.9897385e-07 -2.8130281e-06 9.9792912e-07 -3022.2996 0 Loop time of 2.19436 on 1 procs for 761 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 = -3022.24129956 -3022.29956447 -3022.29956447 Force two-norm initial, final = 17.3688 4.9349e-09 Force max component initial, final = 16.0563 2.67126e-09 Final line search alpha, max atom move = 1 2.67126e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 64.68 Neigh | 0.45413 | 0.45413 | 0.45413 | 0.0 | 20.70 Comm | 0.10544 | 0.10544 | 0.10544 | 0.0 | 4.81 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.02 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.07 Other | | 0.2136 | | | 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: 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 = 290 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 : 1696624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696624 -3021.457 -3021.457 4646.585 -2211.3239 2722.1046 13428.974 -3021.457 0 1696700 -3021.4921 -3021.4921 -312.51278 -488.42669 -152.7527 -296.35896 -3021.4921 0 1696800 -3021.4932 -3021.4932 35.823823 41.420217 50.739336 15.311917 -3021.4932 0 1696900 -3021.4932 -3021.4932 4.4153906 0.37232853 4.3800299 8.4938133 -3021.4932 0 1697000 -3021.4932 -3021.4932 0.90418568 0.764019 -0.15501009 2.1035481 -3021.4932 0 1697100 -3021.4932 -3021.4932 -0.01700522 -0.27571827 -0.050924318 0.27562693 -3021.4932 0 1697200 -3021.4932 -3021.4932 6.5530054e-05 0.0001508126 1.0324869e-05 3.5452695e-05 -3021.4932 0 1697233 -3021.4932 -3021.4932 -2.734573e-06 -8.7946001e-07 3.5439262e-06 -1.0868185e-05 -3021.4932 0 Loop time of 2.01834 on 1 procs for 609 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 = -3021.45698089 -3021.49322907 -3021.49322907 Force two-norm initial, final = 13.735 1.29181e-08 Force max component initial, final = 12.7527 1.03207e-08 Final line search alpha, max atom move = 1 1.03207e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 66.57 Neigh | 0.36297 | 0.36297 | 0.36297 | 0.0 | 17.98 Comm | 0.11703 | 0.11703 | 0.11703 | 0.0 | 5.80 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.02 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.07 Other | | 0.1929 | | | 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: 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 = 235 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697233 -3020.9141 -3020.9141 3141.176 -1659.6103 1837.9065 9245.2318 -3020.9141 0 1697300 -3020.931 -3020.931 10.953931 -15.361834 28.375486 19.848141 -3020.931 0 1697400 -3020.9316 -3020.9316 68.894238 71.67334 86.048054 48.961319 -3020.9316 0 1697500 -3020.9316 -3020.9316 2.3221125 2.6973193 1.8976619 2.3713564 -3020.9316 0 1697600 -3020.9316 -3020.9316 5.3562014 4.3579136 5.1773205 6.53337 -3020.9316 0 1697700 -3020.9316 -3020.9316 -0.00081791434 0.023540944 0.59212195 -0.61811664 -3020.9316 0 1697800 -3020.9316 -3020.9316 0.40380422 0.48622558 0.48743464 0.23775243 -3020.9316 0 1697900 -3020.9316 -3020.9316 0.12768935 -0.19857408 0.42831199 0.15333013 -3020.9316 0 1697989 -3020.9316 -3020.9316 0.014864972 -0.3748994 0.22914964 0.19034467 -3020.9316 0 Loop time of 2.05441 on 1 procs for 756 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 = -3020.91406165 -3020.93161462 -3020.93161462 Force two-norm initial, final = 9.4739 0.000470426 Force max component initial, final = 8.78147 0.000356156 Final line search alpha, max atom move = 1 0.000356156 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2975 | 1.2975 | 1.2975 | 0.0 | 63.16 Neigh | 0.41399 | 0.41399 | 0.41399 | 0.0 | 20.15 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 5.27 Output | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Modify | 0.017441 | 0.017441 | 0.017441 | 0.0 | 0.85 Other | | 0.2162 | | | 10.52 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: 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 = 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 : 1697989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697989 -3020.619 -3020.619 1752.9873 -795.42021 970.09458 5084.2876 -3020.619 0 1698000 -3020.6233 -3020.6233 -300.95527 -459.62091 -43.268581 -399.97632 -3020.6233 0 1698100 -3020.6243 -3020.6243 37.088636 6.7101021 146.7708 -42.214991 -3020.6243 0 1698200 -3020.6243 -3020.6243 0.5960706 -6.3684582 3.0398373 5.1168327 -3020.6243 0 1698300 -3020.6243 -3020.6243 -0.54575226 -6.3489401 4.7108483 0.00083498928 -3020.6243 0 1698400 -3020.6243 -3020.6243 0.039268563 0.034513249 0.030448942 0.052843498 -3020.6243 0 1698500 -3020.6243 -3020.6243 0.0021826417 0.0021399133 0.0026167271 0.0017912848 -3020.6243 0 1698600 -3020.6243 -3020.6243 9.5039871e-06 1.1276421e-05 1.1357551e-05 5.8779891e-06 -3020.6243 0 1698700 -3020.6243 -3020.6243 1.7037736e-07 1.8256045e-07 3.2048217e-07 8.0894727e-09 -3020.6243 0 1698707 -3020.6243 -3020.6243 7.2933202e-08 1.435761e-07 -1.2431403e-08 8.7654913e-08 -3020.6243 0 Loop time of 2.10586 on 1 procs for 718 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 = -3020.61897272 -3020.62432645 -3020.62432645 Force two-norm initial, final = 5.18341 1.76802e-10 Force max component initial, final = 4.82995 1.36407e-10 Final line search alpha, max atom move = 1 1.36407e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3692 | 1.3692 | 1.3692 | 0.0 | 65.02 Neigh | 0.41403 | 0.41403 | 0.41403 | 0.0 | 19.66 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 6.15 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.02 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.06 Other | | 0.1914 | | | 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: 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 = 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 : 1698707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698707 -3020.5725 -3020.5725 297.17089 -144.9393 166.56204 869.88994 -3020.5725 0 1698800 -3020.5727 -3020.5727 -19.172402 -10.731173 -30.117275 -16.668757 -3020.5727 0 1698900 -3020.5727 -3020.5727 0.15682674 0.19428539 0.21737361 0.058821206 -3020.5727 0 1699000 -3020.5727 -3020.5727 -1.2671916 -0.99778521 -1.2944994 -1.5092903 -3020.5727 0 1699100 -3020.5727 -3020.5727 0.0027969886 -0.012001457 -0.012181428 0.032573851 -3020.5727 0 1699200 -3020.5727 -3020.5727 1.3620649e-05 -3.7302354e-05 -3.1325312e-05 0.00010948961 -3020.5727 0 1699300 -3020.5727 -3020.5727 9.7847586e-07 -3.1823274e-09 -4.2865777e-06 7.2251876e-06 -3020.5727 0 1699311 -3020.5727 -3020.5727 -2.267292e-06 -2.067426e-06 -1.6571754e-06 -3.0772744e-06 -3020.5727 0 Loop time of 1.37503 on 1 procs for 604 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 = -3020.57249497 -3020.57265804 -3020.57265804 Force two-norm initial, final = 0.889463 4.09382e-09 Force max component initial, final = 0.826443 2.92358e-09 Final line search alpha, max atom move = 1 2.92358e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 73.82 Neigh | 0.17168 | 0.17168 | 0.17168 | 0.0 | 12.49 Comm | 0.049421 | 0.049421 | 0.049421 | 0.0 | 3.59 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.07 Other | | 0.1377 | | | 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: 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 = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699311 -3020.7748 -3020.7748 -1152.9848 509.55446 -635.81891 -3332.69 -3020.7748 0 1699400 -3020.7771 -3020.7771 -7.7932726 -1.4286821 -37.295074 15.343939 -3020.7771 0 1699500 -3020.7771 -3020.7771 -1.6207609 -6.62723 -9.6876142 11.452561 -3020.7771 0 1699568 -3020.7771 -3020.7771 -0.63678803 -0.71972416 -0.34886406 -0.84177588 -3020.7771 0 Loop time of 0.774369 on 1 procs for 257 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 = -3020.77481541 -3020.77708293 -3020.77708293 Force two-norm initial, final = 3.3872 0.00187066 Force max component initial, final = 3.16628 0.000799748 Final line search alpha, max atom move = 1 0.000799748 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42163 | 0.42163 | 0.42163 | 0.0 | 54.45 Neigh | 0.25118 | 0.25118 | 0.25118 | 0.0 | 32.44 Comm | 0.034117 | 0.034117 | 0.034117 | 0.0 | 4.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.07 Other | | 0.06682 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 142 Dangerous builds = 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 : 1699568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699568 -3021.2254 -3021.2254 -2296.3293 1398.1687 -1266.6738 -7020.4828 -3021.2254 0 1699600 -3021.2357 -3021.2357 390.69095 -99.762976 1123.9255 147.91033 -3021.2357 0 1699700 -3021.2364 -3021.2364 -81.82715 -54.71083 -103.49296 -87.277662 -3021.2364 0 1699800 -3021.2364 -3021.2364 -6.6018357 -10.159642 -0.81928096 -8.8265844 -3021.2364 0 1699900 -3021.2364 -3021.2364 -0.18081959 -0.53698063 0.62266268 -0.62814081 -3021.2364 0 1700000 -3021.2364 -3021.2364 0.073199884 -0.12403962 0.22574857 0.11789071 -3021.2364 0 1700100 -3021.2364 -3021.2364 0.24049822 0.15277172 0.26226955 0.30645341 -3021.2364 0 1700126 -3021.2364 -3021.2364 0.098612042 0.05307329 0.030757162 0.21200567 -3021.2364 0 Loop time of 2.28776 on 1 procs for 558 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 = -3021.22542226 -3021.23642493 -3021.23642493 Force two-norm initial, final = 7.20155 0.000222819 Force max component initial, final = 6.66957 0.000201411 Final line search alpha, max atom move = 1 0.000201411 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 66.56 Neigh | 0.40411 | 0.40411 | 0.40411 | 0.0 | 17.66 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 4.98 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.04 Other | | 0.2457 | | | 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: 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 = 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 : 1700126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700126 -3021.9204 -3021.9204 -3723.6094 1743.6409 -2051.1008 -10863.368 -3021.9204 0 1700200 -3021.9461 -3021.9461 -252.47371 -191.2667 -321.82993 -244.3245 -3021.9461 0 1700300 -3021.9466 -3021.9466 -57.249964 236.25657 -205.67058 -202.33588 -3021.9466 0 1700400 -3021.9467 -3021.9467 -1.6603996 3.0376914 -6.5114727 -1.5074173 -3021.9467 0 1700500 -3021.9467 -3021.9467 4.2683607 4.9159795 18.094121 -10.205018 -3021.9467 0 1700600 -3021.9467 -3021.9467 0.39255884 -0.8308701 0.030154027 1.9783926 -3021.9467 0 1700700 -3021.9467 -3021.9467 -0.00025440981 0.017665977 -0.00058295354 -0.017846252 -3021.9467 0 1700800 -3021.9467 -3021.9467 0.017098834 0.018363602 0.034888534 -0.0019556329 -3021.9467 0 1700900 -3021.9467 -3021.9467 -0.00013310782 0.0013274044 -0.001973348 0.00024662008 -3021.9467 0 1701000 -3021.9467 -3021.9467 -4.1204481e-05 -6.0682776e-05 -3.2193767e-05 -3.0736899e-05 -3021.9467 0 1701100 -3021.9467 -3021.9467 -3.8284386e-07 -9.0277339e-07 -6.8100697e-07 4.3524878e-07 -3021.9467 0 1701122 -3021.9467 -3021.9467 9.4255964e-08 2.0015971e-07 -2.5913885e-07 3.4174703e-07 -3021.9467 0 Loop time of 4.01668 on 1 procs for 996 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 = -3021.92041905 -3021.94666622 -3021.94666622 Force two-norm initial, final = 11.0788 4.85583e-10 Force max component initial, final = 10.3192 3.24633e-10 Final line search alpha, max atom move = 1 3.24633e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8763 | 2.8763 | 2.8763 | 0.0 | 71.61 Neigh | 0.59083 | 0.59083 | 0.59083 | 0.0 | 14.71 Comm | 0.16064 | 0.16064 | 0.16064 | 0.0 | 4.00 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.01 Modify | 0.0017538 | 0.0017538 | 0.0017538 | 0.0 | 0.04 Other | | 0.3868 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 232 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701122 -3022.8454 -3022.8454 -4767.2072 2448.2432 -2823.649 -13926.216 -3022.8454 0 1701200 -3022.8905 -3022.8905 -286.1761 -292.72991 -541.50983 -24.288557 -3022.8905 0 1701300 -3022.891 -3022.891 27.197965 -92.072645 -11.047723 184.71426 -3022.891 0 1701400 -3022.891 -3022.891 -10.093367 7.6036203 -16.04887 -21.834851 -3022.891 0 1701500 -3022.891 -3022.891 -2.4044645 -5.1002079 2.1149323 -4.2281179 -3022.891 0 1701600 -3022.891 -3022.891 -0.28001644 -0.024112682 -0.79958815 -0.016348491 -3022.891 0 1701700 -3022.891 -3022.891 0.10035368 0.037209938 0.35635114 -0.09250004 -3022.891 0 1701800 -3022.891 -3022.891 -0.26192799 -0.31318529 -0.23231306 -0.24028561 -3022.891 0 1701900 -3022.891 -3022.891 0.00086034291 0.00026507487 0.0013760936 0.00093986024 -3022.891 0 1702000 -3022.891 -3022.891 1.0188151e-06 -8.2480432e-06 7.6955876e-06 3.6089008e-06 -3022.891 0 1702033 -3022.891 -3022.891 -1.6311949e-07 -8.743744e-08 -4.155002e-07 1.3579165e-08 -3022.891 0 Loop time of 3.68838 on 1 procs for 911 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 = -3022.84542501 -3022.89101879 -3022.89101879 Force two-norm initial, final = 14.2908 4.64991e-10 Force max component initial, final = 13.2262 3.94533e-10 Final line search alpha, max atom move = 1 3.94533e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5612 | 2.5612 | 2.5612 | 0.0 | 69.44 Neigh | 0.602 | 0.602 | 0.602 | 0.0 | 16.32 Comm | 0.19734 | 0.19734 | 0.19734 | 0.0 | 5.35 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.01 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.04 Other | | 0.3259 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 240 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702033 -3023.9727 -3023.9727 -5740.4964 2986.4998 -3555.9502 -16652.039 -3023.9727 0 1702100 -3024.0366 -3024.0366 361.18338 697.63791 868.35727 -482.44504 -3024.0366 0 1702200 -3024.0388 -3024.0388 -183.74178 -263.01988 46.123461 -334.32892 -3024.0388 0 1702300 -3024.0388 -3024.0388 -21.553965 -10.443339 -46.699753 -7.5188039 -3024.0388 0 1702400 -3024.0388 -3024.0388 -8.9721732 1.0413979 -0.96601963 -26.991898 -3024.0388 0 1702500 -3024.0389 -3024.0389 -1.4616614 2.230651 8.20929 -14.824925 -3024.0389 0 1702600 -3024.0389 -3024.0389 0.058227579 0.03796694 0.048473419 0.088242379 -3024.0389 0 1702700 -3024.0389 -3024.0389 -0.11903805 0.064088726 -0.16676376 -0.25443912 -3024.0389 0 1702800 -3024.0389 -3024.0389 0.02076103 0.022041836 0.029203208 0.011038047 -3024.0389 0 1702900 -3024.0389 -3024.0389 0.0010776545 -0.001579645 0.00071711634 0.0040954922 -3024.0389 0 1703000 -3024.0389 -3024.0389 0.0032135784 0.0050836136 0.0024376067 0.002119515 -3024.0389 0 1703100 -3024.0389 -3024.0389 0.0001337193 0.00030537116 -1.7381564e-05 0.00011316831 -3024.0389 0 1703200 -3024.0389 -3024.0389 -1.8798429e-06 -3.2355051e-06 -5.0482025e-06 2.6441789e-06 -3024.0389 0 1703225 -3024.0389 -3024.0389 1.2405357e-07 6.5006563e-08 1.392137e-07 1.6794043e-07 -3024.0389 0 Loop time of 4.63405 on 1 procs for 1192 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.97265157 -3024.03885079 -3024.03885079 Force two-norm initial, final = 17.1318 2.76293e-10 Force max component initial, final = 15.8112 1.59466e-10 Final line search alpha, max atom move = 1 1.59466e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.368 | 3.368 | 3.368 | 0.0 | 72.68 Neigh | 0.62609 | 0.62609 | 0.62609 | 0.0 | 13.51 Comm | 0.20034 | 0.20034 | 0.20034 | 0.0 | 4.32 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.39 Other | | 0.4212 | | | 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: 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 = 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 : 1703225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703225 -3025.2483 -3025.2483 -6515.9297 3499.9909 -4276.3398 -18771.44 -3025.2483 0 1703300 -3025.3299 -3025.3299 -225.22068 -181.5172 -361.42162 -132.72323 -3025.3299 0 1703400 -3025.3311 -3025.3311 27.845197 19.690157 49.460318 14.385116 -3025.3311 0 1703500 -3025.3312 -3025.3312 -3.2715471 1.3143281 -11.774122 0.64515277 -3025.3312 0 1703600 -3025.3312 -3025.3312 -2.6908408 -9.7072145 1.7165974 -0.081905207 -3025.3312 0 1703700 -3025.3312 -3025.3312 -2.0553172 0.89077759 -4.4761891 -2.5805402 -3025.3312 0 1703800 -3025.3312 -3025.3312 -0.02001123 -0.072980146 0.059030811 -0.046084355 -3025.3312 0 1703882 -3025.3312 -3025.3312 0.0022300612 -0.0051637213 0.0064253247 0.0054285801 -3025.3312 0 Loop time of 2.75656 on 1 procs for 657 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 = -3025.24826258 -3025.33116589 -3025.33116589 Force two-norm initial, final = 19.3622 1.43484e-05 Force max component initial, final = 17.8185 6.09764e-06 Final line search alpha, max atom move = 1 6.09764e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7654 | 1.7654 | 1.7654 | 0.0 | 64.04 Neigh | 0.59013 | 0.59013 | 0.59013 | 0.0 | 21.41 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 3.90 Output | 0.013676 | 0.013676 | 0.013676 | 0.0 | 0.50 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.04 Other | | 0.2788 | | | 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: 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 = 224 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703882 -3026.5694 -3026.5694 -6489.659 4204.2001 -4806.4539 -18866.723 -3026.5694 0 1703900 -3026.6434 -3026.6434 401.08808 1172.3201 -330.97153 361.91567 -3026.6434 0 1704000 -3026.6553 -3026.6553 234.54578 518.96739 354.16071 -169.49076 -3026.6553 0 1704100 -3026.6553 -3026.6553 -14.809989 -8.7981911 -22.508458 -13.123318 -3026.6553 0 1704200 -3026.6553 -3026.6553 2.7212331 3.2724234 3.7496677 1.1416083 -3026.6553 0 1704300 -3026.6553 -3026.6553 -0.40457438 -0.31055396 -0.37268274 -0.53048644 -3026.6553 0 1704400 -3026.6553 -3026.6553 0.33170595 -0.3096602 0.14669896 1.1580791 -3026.6553 0 1704500 -3026.6553 -3026.6553 0.15564178 0.06028346 0.15530946 0.25133243 -3026.6553 0 1704600 -3026.6553 -3026.6553 0.052399973 0.55357529 -0.088101184 -0.30827419 -3026.6553 0 1704700 -3026.6553 -3026.6553 -0.0057635651 -0.06403526 0.050064016 -0.0033194511 -3026.6553 0 1704771 -3026.6553 -3026.6553 4.9345995e-05 0.00015057347 -8.1406022e-06 5.6051164e-06 -3026.6553 0 Loop time of 3.41816 on 1 procs for 889 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 = -3026.56943987 -3026.65533718 -3026.65533718 Force two-norm initial, final = 19.7049 6.3057e-07 Force max component initial, final = 17.9034 1.59837e-07 Final line search alpha, max atom move = 1 1.59837e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5256 | 2.5256 | 2.5256 | 0.0 | 73.89 Neigh | 0.32901 | 0.32901 | 0.32901 | 0.0 | 9.63 Comm | 0.10026 | 0.10026 | 0.10026 | 0.0 | 2.93 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.04 Other | | 0.4614 | | | 13.50 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: 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 = 193 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704771 -3027.7625 -3027.7625 -5853.2573 4601.4216 -5211.503 -16949.69 -3027.7625 0 1704800 -3027.8261 -3027.8261 -271.61035 -871.4844 256.0909 -199.43755 -3027.8261 0 1704900 -3027.831 -3027.831 97.398919 71.829865 -41.221591 261.58848 -3027.831 0 1705000 -3027.8312 -3027.8312 -38.987147 -40.333586 -13.017379 -63.610476 -3027.8312 0 1705100 -3027.8312 -3027.8312 -3.002796 -5.5850114 0.81475107 -4.2381277 -3027.8312 0 1705200 -3027.8312 -3027.8312 5.1557842 -3.419469 19.099119 -0.21229764 -3027.8312 0 1705300 -3027.8312 -3027.8312 -0.51850849 -2.2731253 -1.9052222 2.622822 -3027.8312 0 1705400 -3027.8312 -3027.8312 -0.34483146 -0.32183727 -0.60136228 -0.11129484 -3027.8312 0 1705500 -3027.8312 -3027.8312 -5.2347093e-06 8.1999149e-05 6.6067688e-05 -0.00016377096 -3027.8312 0 1705600 -3027.8312 -3027.8312 -2.1969385e-08 9.3555194e-08 1.8207329e-07 -3.4153664e-07 -3027.8312 0 1705700 -3027.8312 -3027.8312 -4.286853e-07 3.2650285e-08 -1.5800911e-07 -1.1606971e-06 -3027.8312 0 1705766 -3027.8312 -3027.8312 -1.7589111e-07 -6.4705781e-08 -3.1982435e-08 -4.3098512e-07 -3027.8312 0 Loop time of 3.96712 on 1 procs for 995 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 = -3027.7625275 -3027.83122417 -3027.83122417 Force two-norm initial, final = 18.079 4.48844e-10 Force max component initial, final = 16.0793 4.08881e-10 Final line search alpha, max atom move = 1 4.08881e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8792 | 2.8792 | 2.8792 | 0.0 | 72.58 Neigh | 0.54489 | 0.54489 | 0.54489 | 0.0 | 13.74 Comm | 0.18045 | 0.18045 | 0.18045 | 0.0 | 4.55 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Modify | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.04 Other | | 0.3605 | | | 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: 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 = 222 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705766 -3028.5797 -3028.5797 -3844.1456 4959.7511 -5235.4148 -11256.773 -3028.5797 0 1705800 -3028.6091 -3028.6091 -530.83635 -481.74122 -1017.488 -93.27982 -3028.6091 0 1705900 -3028.611 -3028.611 -19.153724 -22.160539 22.659451 -57.960085 -3028.611 0 1706000 -3028.611 -3028.611 18.70972 -3.7253677 70.98176 -11.127232 -3028.611 0 1706100 -3028.611 -3028.611 9.3242893 2.36791 8.6253833 16.979575 -3028.611 0 1706200 -3028.611 -3028.611 6.7350495 7.0154237 2.9345422 10.255183 -3028.611 0 1706300 -3028.611 -3028.611 -1.0889665 -1.3384967 -2.60314 0.67473727 -3028.611 0 1706400 -3028.611 -3028.611 -0.5979199 0.28547543 -1.336285 -0.74295008 -3028.611 0 1706484 -3028.611 -3028.611 0.065152763 0.071348169 0.071500612 0.052609508 -3028.611 0 Loop time of 3.1108 on 1 procs for 718 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 = -3028.57970568 -3028.6110279 -3028.6110279 Force two-norm initial, final = 13.1223 0.000153816 Force max component initial, final = 10.6759 6.78094e-05 Final line search alpha, max atom move = 1 6.78094e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9979 | 1.9979 | 1.9979 | 0.0 | 64.22 Neigh | 0.74779 | 0.74779 | 0.74779 | 0.0 | 24.04 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 3.55 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.04 Other | | 0.2533 | | | 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: 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 = 258 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 : 1706484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706484 -3028.7349 -3028.7349 -558.01696 5121.0172 -4739.1713 -2055.8968 -3028.7349 0 1706500 -3028.7365 -3028.7365 293.39477 -8.9012868 541.85931 347.22629 -3028.7365 0 1706600 -3028.7366 -3028.7366 -38.115429 -121.6946 67.511082 -60.162771 -3028.7366 0 1706700 -3028.7367 -3028.7367 0.17137692 1.7907656 -0.37704296 -0.89959189 -3028.7367 0 1706783 -3028.7367 -3028.7367 0.23991084 -0.5067596 0.51290668 0.71358545 -3028.7367 0 Loop time of 1.36924 on 1 procs for 299 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 = -3028.73491055 -3028.73665091 -3028.73665091 Force two-norm initial, final = 6.92556 0.000997744 Force max component initial, final = 4.85594 0.000676661 Final line search alpha, max atom move = 1 0.000676661 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85349 | 0.85349 | 0.85349 | 0.0 | 62.33 Neigh | 0.30402 | 0.30402 | 0.30402 | 0.0 | 22.20 Comm | 0.064714 | 0.064714 | 0.064714 | 0.0 | 4.73 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.04 Other | | 0.1463 | | | 10.69 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: 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 = 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 : 1706783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706783 -3028.0397 -3028.0397 3671.4098 4773.8549 -3748.4826 9988.8571 -3028.0397 0 1706800 -3028.0589 -3028.0589 -445.17254 -790.6482 -613.57459 68.705156 -3028.0589 0 1706900 -3028.062 -3028.062 -32.167371 -21.076734 -65.213778 -10.211602 -3028.062 0 1707000 -3028.0621 -3028.0621 -11.476094 4.6667426 -39.419012 0.32398714 -3028.0621 0 1707100 -3028.0621 -3028.0621 4.7095007 5.9652617 8.4565116 -0.29327127 -3028.0621 0 1707200 -3028.0621 -3028.0621 2.5130485 1.493987 2.3590257 3.6861329 -3028.0621 0 1707264 -3028.0621 -3028.0621 0.061928955 0.0022496659 -0.21408332 0.39762052 -3028.0621 0 Loop time of 1.98699 on 1 procs for 481 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 = -3028.03967109 -3028.06207405 -3028.06207405 Force two-norm initial, final = 11.4866 0.000436717 Force max component initial, final = 9.47158 0.000377017 Final line search alpha, max atom move = 1 0.000377017 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.258 | 1.258 | 1.258 | 0.0 | 63.31 Neigh | 0.36842 | 0.36842 | 0.36842 | 0.0 | 18.54 Comm | 0.13506 | 0.13506 | 0.13506 | 0.0 | 6.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.04 Other | | 0.2246 | | | 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: 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 = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707264 -3026.5456 -3026.5456 7918.7411 3944.14 -2538.041 22350.124 -3026.5456 0 1707300 -3026.6443 -3026.6443 -3237.2063 -1741.9984 -3168.4652 -4801.1553 -3026.6443 0 1707400 -3026.6495 -3026.6495 91.726683 -156.68304 -435.23192 867.09501 -3026.6495 0 1707500 -3026.6497 -3026.6497 16.158474 83.531685 -62.776267 27.720005 -3026.6497 0 1707600 -3026.6497 -3026.6497 -3.5453792 -2.0164605 -3.7409894 -4.8786878 -3026.6497 0 1707700 -3026.6497 -3026.6497 -16.118365 10.061124 -47.901437 -10.514783 -3026.6497 0 1707800 -3026.6497 -3026.6497 1.6572962 1.8840222 1.4635853 1.6242812 -3026.6497 0 1707900 -3026.6497 -3026.6497 0.002393214 0.56756119 -0.61322758 0.052846032 -3026.6497 0 1708000 -3026.6497 -3026.6497 -0.25158603 -0.41928071 -0.49696518 0.16148782 -3026.6497 0 1708001 -3026.6497 -3026.6497 -0.0040951596 0.098306742 -0.10635365 -0.0042385706 -3026.6497 0 Loop time of 3.15626 on 1 procs for 737 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 = -3026.54562003 -3026.64971038 -3026.64971038 Force two-norm initial, final = 22.6713 0.000186487 Force max component initial, final = 21.1958 0.000100899 Final line search alpha, max atom move = 1 0.000100899 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0397 | 2.0397 | 2.0397 | 0.0 | 64.62 Neigh | 0.64626 | 0.64626 | 0.64626 | 0.0 | 20.48 Comm | 0.12401 | 0.12401 | 0.12401 | 0.0 | 3.93 Output | 0.015464 | 0.015464 | 0.015464 | 0.0 | 0.49 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.04 Other | | 0.3297 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1708001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708001 -3024.5347 -3024.5347 10978.947 2534.3719 -1364.3211 31766.789 -3024.5347 0 1708100 -3024.7329 -3024.7329 -58.738935 -45.526216 57.281413 -187.972 -3024.7329 0 1708200 -3024.7353 -3024.7353 10.301327 13.32732 7.603324 9.9733363 -3024.7353 0 1708300 -3024.7353 -3024.7353 -24.230412 10.874996 -8.0997867 -75.466444 -3024.7353 0 1708400 -3024.7353 -3024.7353 2.9881352 2.8839182 2.6310022 3.4494852 -3024.7353 0 1708500 -3024.7353 -3024.7353 -16.614063 -23.543985 -18.764383 -7.5338217 -3024.7353 0 1708600 -3024.7353 -3024.7353 -0.5379294 -0.51127818 -0.4497816 -0.65272842 -3024.7353 0 1708700 -3024.7353 -3024.7353 0.00044250929 0.10776368 -0.16039328 0.05395712 -3024.7353 0 1708800 -3024.7353 -3024.7353 0.0058756055 0.03323266 0.005879664 -0.021485508 -3024.7353 0 1708832 -3024.7353 -3024.7353 0.0079795709 0.0076026698 0.011126583 0.00520946 -3024.7353 0 Loop time of 3.39691 on 1 procs for 831 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.53466354 -3024.73533034 -3024.73533034 Force two-norm initial, final = 31.7081 2.15839e-05 Force max component initial, final = 30.1358 1.05601e-05 Final line search alpha, max atom move = 1 1.05601e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2836 | 2.2836 | 2.2836 | 0.0 | 67.23 Neigh | 0.65825 | 0.65825 | 0.65825 | 0.0 | 19.38 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 4.35 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.04 Other | | 0.3056 | | | 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: 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 = 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 : 1708832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708832 -3022.3349 -3022.3349 12509.406 924.88119 -336.10962 36939.445 -3022.3349 0 1708900 -3022.5913 -3022.5913 623.53047 1324.516 -106.83045 652.90591 -3022.5913 0 1709000 -3022.5949 -3022.5949 -53.336067 -61.561944 -292.32798 193.88173 -3022.5949 0 1709100 -3022.5952 -3022.5952 16.581444 78.408552 15.265796 -43.930015 -3022.5952 0 1709200 -3022.5952 -3022.5952 6.3582843 13.061012 0.090632782 5.9232083 -3022.5952 0 1709300 -3022.5952 -3022.5952 -2.1241333 -2.4512228 0.80759895 -4.7287761 -3022.5952 0 1709400 -3022.5952 -3022.5952 -0.40727979 -1.0786279 4.895865 -5.0390765 -3022.5952 0 1709500 -3022.5952 -3022.5952 -0.021596671 2.2193431 1.1077037 -3.3918368 -3022.5952 0 1709600 -3022.5952 -3022.5952 -0.0013710525 0.00061435213 0.0068044489 -0.011531958 -3022.5952 0 1709700 -3022.5952 -3022.5952 0.00044291653 0.0005211725 0.00039810243 0.00040947467 -3022.5952 0 1709800 -3022.5952 -3022.5952 8.2555191e-08 -1.0263403e-07 2.888467e-07 6.1452902e-08 -3022.5952 0 1709876 -3022.5952 -3022.5952 7.4563457e-08 -1.8193631e-07 2.2120265e-07 1.8442403e-07 -3022.5952 0 Loop time of 4.26083 on 1 procs for 1044 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 = -3022.3349325 -3022.59520228 -3022.59520228 Force two-norm initial, final = 36.7245 3.31846e-10 Force max component initial, final = 35.0585 2.10041e-10 Final line search alpha, max atom move = 1 2.10041e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8676 | 2.8676 | 2.8676 | 0.0 | 67.30 Neigh | 0.78823 | 0.78823 | 0.78823 | 0.0 | 18.50 Comm | 0.2106 | 0.2106 | 0.2106 | 0.0 | 4.94 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.01 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.04 Other | | 0.3922 | | | 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: 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 = 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 : 1709876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709876 -3020.182 -3020.182 12770.433 -267.35675 267.7854 38310.87 -3020.182 0 1709900 -3020.4311 -3020.4311 242.89791 9123.6778 -4693.7661 -3701.218 -3020.4311 0 1710000 -3020.451 -3020.451 -897.92074 -169.48522 -843.32872 -1680.9483 -3020.451 0 1710100 -3020.4534 -3020.4534 -59.931652 -24.016189 -69.939203 -85.839563 -3020.4534 0 1710200 -3020.4534 -3020.4534 6.3907278 6.5147419 6.8344821 5.8229593 -3020.4534 0 1710300 -3020.4534 -3020.4534 -15.012417 -25.828901 -3.8920773 -15.316272 -3020.4534 0 1710400 -3020.4534 -3020.4534 -1.6741497 0.16390488 -1.4838491 -3.7025047 -3020.4534 0 1710500 -3020.4534 -3020.4534 0.030135659 0.139909 -0.23781639 0.18831437 -3020.4534 0 1710600 -3020.4534 -3020.4534 0.027061064 0.023574429 0.28115759 -0.22354883 -3020.4534 0 1710700 -3020.4534 -3020.4534 0.01466909 0.02598003 -0.010578107 0.028605348 -3020.4534 0 1710800 -3020.4534 -3020.4534 0.0010818491 0.00028786628 3.3909444e-05 0.0029237717 -3020.4534 0 1710900 -3020.4534 -3020.4534 0.00010597117 -7.1670667e-05 5.0710084e-05 0.0003388741 -3020.4534 0 1711000 -3020.4534 -3020.4534 -1.2574045e-06 -4.3706307e-06 -6.4609775e-07 1.2445151e-06 -3020.4534 0 1711057 -3020.4534 -3020.4534 -3.8550504e-07 -3.9403421e-07 -5.1922782e-07 -2.432531e-07 -3020.4534 0 Loop time of 4.55623 on 1 procs for 1181 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3020.18200806 -3020.45344099 -3020.45344099 Force two-norm initial, final = 38.041 8.94374e-10 Force max component initial, final = 36.3791 4.93288e-10 Final line search alpha, max atom move = 1 4.93288e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2008 | 3.2008 | 3.2008 | 0.0 | 70.25 Neigh | 0.64692 | 0.64692 | 0.64692 | 0.0 | 14.20 Comm | 0.20562 | 0.20562 | 0.20562 | 0.0 | 4.51 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.01 Modify | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 0.04 Other | | 0.5006 | | | 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: 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 = 255 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 : 1711057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711057 -3018.1995 -3018.1995 12093.29 -1026.2378 488.45345 36817.656 -3018.1995 0 1711100 -3018.4334 -3018.4334 -4.5996139 -361.70299 64.791272 283.11288 -3018.4334 0 1711200 -3018.4462 -3018.4462 98.508925 -121.59721 140.9756 276.14839 -3018.4462 0 1711300 -3018.4463 -3018.4463 -20.589649 10.192663 32.614165 -104.57577 -3018.4463 0 1711400 -3018.4463 -3018.4463 -7.1145114 1.9746049 -10.550217 -12.767922 -3018.4463 0 1711500 -3018.4463 -3018.4463 3.4830401 16.087682 -16.372694 10.734133 -3018.4463 0 1711600 -3018.4463 -3018.4463 0.64165179 0.74323868 0.6265067 0.55520999 -3018.4463 0 1711700 -3018.4463 -3018.4463 0.21153697 0.90131699 -0.49591073 0.22920465 -3018.4463 0 1711800 -3018.4463 -3018.4463 -0.0044561134 -0.019855882 -0.016417664 0.022905205 -3018.4463 0 1711900 -3018.4463 -3018.4463 -0.00037069899 -0.00047048943 -0.00034905985 -0.00029254769 -3018.4463 0 1712000 -3018.4463 -3018.4463 5.6246621e-06 3.6797258e-06 1.7379543e-07 1.3020465e-05 -3018.4463 0 1712100 -3018.4463 -3018.4463 -1.4420856e-07 -2.2368552e-07 -3.8808543e-09 -2.050593e-07 -3018.4463 0 1712147 -3018.4463 -3018.4463 1.221761e-07 -6.2743901e-07 8.5516294e-07 1.3880436e-07 -3018.4463 0 Loop time of 4.50206 on 1 procs for 1090 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.19947673 -3018.44634839 -3018.44634839 Force two-norm initial, final = 36.5431 1.03634e-09 Force max component initial, final = 34.9803 8.12879e-10 Final line search alpha, max atom move = 1 8.12879e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1818 | 3.1818 | 3.1818 | 0.0 | 70.67 Neigh | 0.70621 | 0.70621 | 0.70621 | 0.0 | 15.69 Comm | 0.20338 | 0.20338 | 0.20338 | 0.0 | 4.52 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Modify | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 0.04 Other | | 0.4085 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 282 Dangerous builds = 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 : 1712147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712147 -3016.445 -3016.445 11052.761 -1494.4465 686.35359 33966.375 -3016.445 0 1712200 -3016.6425 -3016.6425 -42.758757 132.38853 143.61856 -404.28336 -3016.6425 0 1712300 -3016.6512 -3016.6512 -112.38197 38.734532 -168.23908 -207.64137 -3016.6512 0 1712400 -3016.6513 -3016.6513 11.477199 2.8087047 19.625975 11.996918 -3016.6513 0 1712500 -3016.6513 -3016.6513 -0.21327998 8.7130173 -6.0110385 -3.3418188 -3016.6513 0 1712600 -3016.6513 -3016.6513 6.9748338 23.996034 -4.1510031 1.079471 -3016.6513 0 1712669 -3016.6513 -3016.6513 0.021530478 0.27579157 -0.3328309 0.12163077 -3016.6513 0 Loop time of 2.317 on 1 procs for 522 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 = -3016.44497534 -3016.65134929 -3016.65134929 Force two-norm initial, final = 33.6846 0.000469182 Force max component initial, final = 32.2888 0.000316538 Final line search alpha, max atom move = 1 0.000316538 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 62.14 Neigh | 0.53309 | 0.53309 | 0.53309 | 0.0 | 23.01 Comm | 0.13632 | 0.13632 | 0.13632 | 0.0 | 5.88 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.04 Other | | 0.2066 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 237 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712669 -3014.9434 -3014.9434 9453.29 -1764.6375 716.61746 29407.89 -3014.9434 0 1712700 -3015.0921 -3015.0921 -952.452 -248.06402 -4298.4743 1689.1823 -3015.0921 0 1712800 -3015.1007 -3015.1007 -4.9904205 82.270717 -149.88457 52.642596 -3015.1007 0 1712900 -3015.1008 -3015.1008 -8.2381748 59.56937 -47.725817 -36.558077 -3015.1008 0 1713000 -3015.1008 -3015.1008 16.234564 0.93766484 31.497906 16.268123 -3015.1008 0 1713100 -3015.1009 -3015.1009 -1.5976707 -2.625548 -5.379392 3.2119279 -3015.1009 0 1713200 -3015.1009 -3015.1009 1.2472064 0.56598705 0.80405743 2.3715749 -3015.1009 0 1713300 -3015.1009 -3015.1009 0.39133531 0.57104885 -0.45607788 1.059035 -3015.1009 0 1713400 -3015.1009 -3015.1009 0.018577339 -0.11129572 0.18454496 -0.017517229 -3015.1009 0 1713500 -3015.1009 -3015.1009 -0.024966725 -0.01422667 -0.011879648 -0.048793858 -3015.1009 0 1713600 -3015.1009 -3015.1009 -0.026779672 -0.035985019 -0.019693982 -0.024660015 -3015.1009 0 1713681 -3015.1009 -3015.1009 -0.03098183 -0.028451503 -0.032276209 -0.032217778 -3015.1009 0 Loop time of 4.13068 on 1 procs for 1012 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 = -3014.94340084 -3015.10085166 -3015.10085166 Force two-norm initial, final = 29.1981 5.16378e-05 Force max component initial, final = 27.9699 3.07104e-05 Final line search alpha, max atom move = 1 3.07104e-05 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0355 | 3.0355 | 3.0355 | 0.0 | 73.49 Neigh | 0.54207 | 0.54207 | 0.54207 | 0.0 | 13.12 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 3.52 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.01 Modify | 0.0017602 | 0.0017602 | 0.0017602 | 0.0 | 0.04 Other | | 0.4053 | | | 9.81 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: 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 = 259 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713681 -3013.6867 -3013.6867 7901.8363 -1794.7286 602.66604 24897.572 -3013.6867 0 1713700 -3013.7874 -3013.7874 -587.05804 2787.9763 -4159.2475 -389.90294 -3013.7874 0 1713800 -3013.8003 -3013.8003 143.30116 -122.16119 -14.575964 566.64064 -3013.8003 0 1713900 -3013.8004 -3013.8004 7.2417381 27.813524 -44.371379 38.283069 -3013.8004 0 1714000 -3013.8004 -3013.8004 -1.6162323 -0.70628954 -0.82197778 -3.3204297 -3013.8004 0 1714100 -3013.8004 -3013.8004 1.698119 -0.74395253 4.857685 0.98062446 -3013.8004 0 1714200 -3013.8004 -3013.8004 -0.67222066 -1.4515893 -0.53514079 -0.029931846 -3013.8004 0 1714300 -3013.8004 -3013.8004 0.37250617 -0.40395651 0.94999975 0.57147528 -3013.8004 0 1714400 -3013.8004 -3013.8004 0.10732039 -0.43584405 0.29953838 0.45826684 -3013.8004 0 1714500 -3013.8004 -3013.8004 7.0685328e-05 0.0015801307 0.00031930738 -0.0016873821 -3013.8004 0 1714600 -3013.8004 -3013.8004 -5.6663151e-05 1.3027048e-05 -0.00024662327 6.3606772e-05 -3013.8004 0 1714700 -3013.8004 -3013.8004 8.9354239e-06 1.4075832e-05 2.7369567e-05 -1.4639128e-05 -3013.8004 0 1714766 -3013.8004 -3013.8004 6.666608e-08 6.5410374e-08 6.5796704e-08 6.8791163e-08 -3013.8004 0 Loop time of 4.2276 on 1 procs for 1085 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 = -3013.68673429 -3013.80040932 -3013.80040932 Force two-norm initial, final = 24.727 1.69715e-10 Force max component initial, final = 23.691 6.5457e-11 Final line search alpha, max atom move = 1 6.5457e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1911 | 3.1911 | 3.1911 | 0.0 | 75.48 Neigh | 0.48267 | 0.48267 | 0.48267 | 0.0 | 11.42 Comm | 0.23771 | 0.23771 | 0.23771 | 0.0 | 5.62 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.01 Modify | 0.0019226 | 0.0019226 | 0.0019226 | 0.0 | 0.05 Other | | 0.3137 | | | 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: 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 = 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 : 1714766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714766 -3012.6693 -3012.6693 6260.945 -1798.5808 434.28212 20147.134 -3012.6693 0 1714800 -3012.739 -3012.739 -159.56482 146.31413 -553.90639 -71.102214 -3012.739 0 1714900 -3012.745 -3012.745 -190.53988 -263.1009 -450.39592 141.87717 -3012.745 0 1715000 -3012.7451 -3012.7451 -8.4272975 -12.132488 -3.4567653 -9.6926391 -3012.7451 0 1715100 -3012.7451 -3012.7451 -0.3696202 10.30975 1.9271821 -13.345793 -3012.7451 0 1715200 -3012.7451 -3012.7451 12.541872 -17.591862 29.400321 25.817159 -3012.7451 0 1715300 -3012.7451 -3012.7451 -0.63533722 -0.94339177 0.00202813 -0.96464804 -3012.7451 0 1715400 -3012.7451 -3012.7451 -0.25118089 -0.86398438 -0.76358963 0.87403134 -3012.7451 0 1715500 -3012.7451 -3012.7451 -0.07746736 -0.057068359 -0.099595045 -0.075738678 -3012.7451 0 1715600 -3012.7451 -3012.7451 0.013671997 0.076124752 0.020647143 -0.055755903 -3012.7451 0 1715700 -3012.7451 -3012.7451 0.00056585155 -0.0012594342 0.0011670899 0.001789899 -3012.7451 0 1715800 -3012.7451 -3012.7451 1.4110076e-05 4.894921e-05 6.1590143e-06 -1.2777997e-05 -3012.7451 0 1715900 -3012.7451 -3012.7451 3.0782175e-07 1.2822487e-06 -7.037079e-07 3.4492448e-07 -3012.7451 0 1715902 -3012.7451 -3012.7451 1.4612248e-07 1.1887141e-07 1.5460595e-07 1.6489008e-07 -3012.7451 0 Loop time of 4.40655 on 1 procs for 1136 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 = -3012.66925353 -3012.74513233 -3012.74513233 Force two-norm initial, final = 20.0359 3.86703e-10 Force max component initial, final = 19.1783 1.5696e-10 Final line search alpha, max atom move = 1 1.5696e-10 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1951 | 3.1951 | 3.1951 | 0.0 | 72.51 Neigh | 0.59988 | 0.59988 | 0.59988 | 0.0 | 13.61 Comm | 0.15231 | 0.15231 | 0.15231 | 0.0 | 3.46 Output | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.38 Modify | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 0.04 Other | | 0.4406 | | | 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: 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 = 248 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 : 1715902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715902 -3011.8813 -3011.8813 4850.0781 -1511.9188 386.56482 15675.588 -3011.8813 0 1716000 -3011.9274 -3011.9274 367.77083 30.452646 739.10022 333.75961 -3011.9274 0 1716100 -3011.9276 -3011.9276 2.4134426 0.20912261 1.7883337 5.2428715 -3011.9276 0 1716200 -3011.9276 -3011.9276 -1.3948527 0.22861173 -2.6557445 -1.7574255 -3011.9276 0 1716300 -3011.9277 -3011.9277 -2.1505284 -8.3955257 -1.0329213 2.9768618 -3011.9277 0 1716400 -3011.9277 -3011.9277 0.031725573 0.13880864 0.014983425 -0.05861535 -3011.9277 0 1716500 -3011.9277 -3011.9277 -0.0017181893 0.0096711967 0.0016165296 -0.016442294 -3011.9277 0 1716600 -3011.9277 -3011.9277 -0.0021576576 -0.00062262301 0.000315754 -0.0061661039 -3011.9277 0 1716700 -3011.9277 -3011.9277 6.7524107e-06 1.5467447e-05 -2.063353e-06 6.8531382e-06 -3011.9277 0 1716791 -3011.9277 -3011.9277 -7.4966525e-08 -2.3769923e-07 -1.627564e-08 2.9075296e-08 -3011.9277 0 Loop time of 3.3018 on 1 procs for 889 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 = -3011.88128788 -3011.92765221 -3011.92765221 Force two-norm initial, final = 15.5928 2.40474e-10 Force max component initial, final = 14.9266 2.26407e-10 Final line search alpha, max atom move = 1 2.26407e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3528 | 2.3528 | 2.3528 | 0.0 | 71.26 Neigh | 0.4356 | 0.4356 | 0.4356 | 0.0 | 13.19 Comm | 0.16122 | 0.16122 | 0.16122 | 0.0 | 4.88 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.04 Other | | 0.3504 | | | 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: 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 = 158 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716791 -3011.3149 -3011.3149 3576.0998 -961.80153 359.50773 11330.593 -3011.3149 0 1716800 -3011.3333 -3011.3333 -3493.0935 371.83579 -9796.2193 -1054.8971 -3011.3333 0 1716900 -3011.3393 -3011.3393 4.2642947 -4.9985402 1.4039288 16.387495 -3011.3393 0 1717000 -3011.3393 -3011.3393 -14.250364 -78.207818 -21.182153 56.638878 -3011.3393 0 1717100 -3011.3393 -3011.3393 -28.333584 -23.147467 -28.855126 -32.998158 -3011.3393 0 1717200 -3011.3393 -3011.3393 2.0760295 1.323506 2.0151229 2.8894596 -3011.3393 0 1717300 -3011.3393 -3011.3393 1.793388 0.64949057 1.9259961 2.8046772 -3011.3393 0 1717400 -3011.3393 -3011.3393 0.23657608 0.28835773 0.24220883 0.17916168 -3011.3393 0 1717500 -3011.3393 -3011.3393 0.031481421 0.025938947 0.032171364 0.036333952 -3011.3393 0 1717600 -3011.3393 -3011.3393 -3.668216e-05 0.0047368798 -0.0024203225 -0.0024266038 -3011.3393 0 1717700 -3011.3393 -3011.3393 -0.00014159968 8.2111765e-05 -0.00041380102 -9.3109791e-05 -3011.3393 0 1717800 -3011.3393 -3011.3393 8.1557242e-08 7.0369043e-06 1.527318e-05 -2.2065413e-05 -3011.3393 0 1717896 -3011.3393 -3011.3393 2.1905125e-06 3.5642168e-06 2.3741474e-06 6.3317325e-07 -3011.3393 0 Loop time of 4.1482 on 1 procs for 1105 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 = -3011.31489025 -3011.33934012 -3011.33934012 Force two-norm initial, final = 11.2563 4.14339e-09 Force max component initial, final = 10.792 3.3955e-09 Final line search alpha, max atom move = 1 3.3955e-09 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0466 | 3.0466 | 3.0466 | 0.0 | 73.44 Neigh | 0.43911 | 0.43911 | 0.43911 | 0.0 | 10.59 Comm | 0.19162 | 0.19162 | 0.19162 | 0.0 | 4.62 Output | 0.016376 | 0.016376 | 0.016376 | 0.0 | 0.39 Modify | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 0.05 Other | | 0.4526 | | | 10.91 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1717896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717896 -3010.9617 -3010.9617 2157.3063 -738.30678 186.33826 7023.8875 -3010.9617 0 1717900 -3010.9645 -3010.9645 -6163.2449 -9243.2446 -9516.8924 270.4022 -3010.9645 0 1718000 -3010.9712 -3010.9712 80.435369 187.84799 -115.31213 168.77024 -3010.9712 0 1718100 -3010.9713 -3010.9713 21.498949 25.606298 33.189109 5.7014404 -3010.9713 0 1718200 -3010.9713 -3010.9713 2.7661984 1.5044419 5.1212113 1.672942 -3010.9713 0 1718300 -3010.9713 -3010.9713 -0.20360044 -1.1552488 1.8106423 -1.2661948 -3010.9713 0 1718400 -3010.9713 -3010.9713 0.023084122 0.18401623 0.14786758 -0.26263144 -3010.9713 0 1718500 -3010.9713 -3010.9713 0.23036772 0.17457663 0.27141046 0.24511606 -3010.9713 0 1718600 -3010.9713 -3010.9713 -0.047166247 -0.52613541 0.18813929 0.19649738 -3010.9713 0 1718700 -3010.9713 -3010.9713 8.3691743e-06 -6.5649822e-05 3.9729787e-05 5.1027558e-05 -3010.9713 0 1718800 -3010.9713 -3010.9713 -1.5764963e-06 -6.5136006e-07 -1.0591955e-06 -3.0189332e-06 -3010.9713 0 1718854 -3010.9713 -3010.9713 -5.1441687e-08 -5.3260903e-08 2.1922029e-08 -1.2298619e-07 -3010.9713 0 Loop time of 3.81463 on 1 procs for 958 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 = -3010.96172552 -3010.97126987 -3010.97126987 Force two-norm initial, final = 6.98806 1.94117e-10 Force max component initial, final = 6.69131 1.17163e-10 Final line search alpha, max atom move = 1 1.17163e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.753 | 2.753 | 2.753 | 0.0 | 72.17 Neigh | 0.50251 | 0.50251 | 0.50251 | 0.0 | 13.17 Comm | 0.14484 | 0.14484 | 0.14484 | 0.0 | 3.80 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.01 Modify | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 0.05 Other | | 0.412 | | | 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: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 182 Dangerous builds = 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 : 1718854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718854 -3010.8184 -3010.8184 941.3352 -162.21607 78.57802 2907.6437 -3010.8184 0 1718900 -3010.8199 -3010.8199 -178.03269 -80.506925 -396.87839 -56.712764 -3010.8199 0 1719000 -3010.82 -3010.82 0.21586996 -7.6126995 13.271195 -5.0108857 -3010.82 0 1719100 -3010.82 -3010.82 -2.4749034 -0.92489396 -3.0607894 -3.4390268 -3010.82 0 1719200 -3010.82 -3010.82 0.094502129 -1.4096346 0.027040667 1.6661003 -3010.82 0 1719300 -3010.82 -3010.82 0.067570689 0.11311122 0.1380762 -0.048475355 -3010.82 0 1719400 -3010.82 -3010.82 9.6358398e-05 4.9134501e-05 0.00020095371 3.8986977e-05 -3010.82 0 1719500 -3010.82 -3010.82 8.4452586e-06 7.6016636e-07 1.4740883e-05 9.8347266e-06 -3010.82 0 1719589 -3010.82 -3010.82 -1.0254466e-07 -1.2863003e-07 -1.0980549e-07 -6.9198469e-08 -3010.82 0 Loop time of 2.73077 on 1 procs for 735 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 = -3010.818385 -3010.82003018 -3010.82003018 Force two-norm initial, final = 2.88023 2.16839e-10 Force max component initial, final = 2.7703 1.22561e-10 Final line search alpha, max atom move = 1 1.22561e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.097 | 2.097 | 2.097 | 0.0 | 76.79 Neigh | 0.19085 | 0.19085 | 0.19085 | 0.0 | 6.99 Comm | 0.15804 | 0.15804 | 0.15804 | 0.0 | 5.79 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.04 Other | | 0.2834 | | | 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: 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 = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719589 -3010.8835 -3010.8835 -311.76551 223.73204 -26.892322 -1132.1362 -3010.8835 0 1719600 -3010.8837 -3010.8837 -6.6226871 -299.57324 6.777101 272.92808 -3010.8837 0 1719700 -3010.8837 -3010.8837 -1.9634871 -49.763704 -11.305094 55.178337 -3010.8837 0 1719768 -3010.8837 -3010.8837 0.07045891 0.041786331 -0.43827542 0.60786582 -3010.8837 0 Loop time of 0.839703 on 1 procs for 179 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 = -3010.88345935 -3010.8837219 -3010.8837219 Force two-norm initial, final = 1.14196 0.00109628 Force max component initial, final = 1.07872 0.000579184 Final line search alpha, max atom move = 1 0.000579184 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54279 | 0.54279 | 0.54279 | 0.0 | 64.64 Neigh | 0.21393 | 0.21393 | 0.21393 | 0.0 | 25.48 Comm | 0.029824 | 0.029824 | 0.029824 | 0.0 | 3.55 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.04 Other | | 0.05274 | | | 6.28 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: 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 = 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 : 1719768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719768 -3011.1565 -3011.1565 -1532.0181 451.92933 10.531527 -5058.5152 -3011.1565 0 1719800 -3011.1612 -3011.1612 249.84049 -37.577219 733.63665 53.46203 -3011.1612 0 1719900 -3011.1617 -3011.1617 -26.648865 -147.92575 -48.167359 116.14651 -3011.1617 0 1720000 -3011.1618 -3011.1618 -0.56879081 8.3532533 -4.4174537 -5.6421721 -3011.1618 0 1720100 -3011.1618 -3011.1618 1.3725199 9.2622625 -22.187139 17.042437 -3011.1618 0 1720200 -3011.1618 -3011.1618 0.84190585 -1.0504444 1.6329718 1.9431901 -3011.1618 0 1720300 -3011.1618 -3011.1618 -0.064822016 -0.0060981186 -0.096943317 -0.091424614 -3011.1618 0 1720400 -3011.1618 -3011.1618 -0.00011785272 0.0014228701 -0.0010922995 -0.0006841288 -3011.1618 0 1720461 -3011.1618 -3011.1618 1.4332018e-06 -7.8503834e-06 -3.4494602e-05 4.6644591e-05 -3011.1618 0 Loop time of 2.82719 on 1 procs for 693 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 = -3011.15650145 -3011.16178745 -3011.16178745 Force two-norm initial, final = 5.02509 5.74339e-08 Force max component initial, final = 4.81974 4.44427e-08 Final line search alpha, max atom move = 1 4.44427e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.046 | 2.046 | 2.046 | 0.0 | 72.37 Neigh | 0.45157 | 0.45157 | 0.45157 | 0.0 | 15.97 Comm | 0.12205 | 0.12205 | 0.12205 | 0.0 | 4.32 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.05 Other | | 0.206 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1720461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720461 -3011.6415 -3011.6415 -2656.1662 954.058 -64.538049 -8858.0186 -3011.6415 0 1720500 -3011.6569 -3011.6569 -331.94705 46.042306 -640.57886 -401.30461 -3011.6569 0 1720600 -3011.658 -3011.658 -18.849175 -35.939672 -10.784457 -9.8233951 -3011.658 0 1720700 -3011.658 -3011.658 0.54578038 10.110276 1.4837852 -9.9567201 -3011.658 0 1720800 -3011.658 -3011.658 -3.3196875 -6.4069277 -1.7122835 -1.8398512 -3011.658 0 1720900 -3011.658 -3011.658 -0.1253552 -0.24390113 -0.35540878 0.22324431 -3011.658 0 1721000 -3011.658 -3011.658 -0.015431514 -0.03937987 -0.043817863 0.036903193 -3011.658 0 1721100 -3011.658 -3011.658 0.0017857331 0.00031185602 0.0030922267 0.0019531165 -3011.658 0 1721200 -3011.658 -3011.658 4.0032612e-05 3.7683038e-05 5.4381495e-05 2.8033301e-05 -3011.658 0 1721300 -3011.658 -3011.658 6.4429241e-07 4.8457057e-07 2.0074499e-06 -5.5914322e-07 -3011.658 0 1721321 -3011.658 -3011.658 -1.3832335e-07 3.2652821e-08 -8.9911277e-09 -4.3863175e-07 -3011.658 0 Loop time of 3.26386 on 1 procs for 860 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 = -3011.64152691 -3011.65797382 -3011.65797382 Force two-norm initial, final = 8.81574 4.55956e-10 Force max component initial, final = 8.43912 4.1789e-10 Final line search alpha, max atom move = 1 4.1789e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4658 | 2.4658 | 2.4658 | 0.0 | 75.55 Neigh | 0.34753 | 0.34753 | 0.34753 | 0.0 | 10.65 Comm | 0.092957 | 0.092957 | 0.092957 | 0.0 | 2.85 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.01 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.04 Other | | 0.3557 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 152 Dangerous builds = 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 : 1721321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721321 -3012.3447 -3012.3447 -4025.5513 1019.5414 -391.5414 -12704.654 -3012.3447 0 1721400 -3012.3783 -3012.3783 142.69522 -90.332255 511.62976 6.7881453 -3012.3783 0 1721500 -3012.379 -3012.379 -93.037364 -175.97551 -46.222209 -56.914376 -3012.379 0 1721600 -3012.379 -3012.379 0.85200139 0.66197162 2.9565042 -1.0624716 -3012.379 0 1721700 -3012.379 -3012.379 6.0521873 -3.0779987 3.7891327 17.445428 -3012.379 0 1721800 -3012.379 -3012.379 2.06546 3.3430718 -0.46764261 3.3209507 -3012.379 0 1721900 -3012.379 -3012.379 -0.069327282 -0.70049132 0.13313184 0.35937764 -3012.379 0 1722000 -3012.379 -3012.379 -0.11565313 0.6900948 -0.30905651 -0.72799767 -3012.379 0 1722100 -3012.379 -3012.379 0.0080515479 0.013092037 0.026656688 -0.015594081 -3012.379 0 1722200 -3012.379 -3012.379 0.00043554845 -7.7290133e-05 0.00017367913 0.0012102564 -3012.379 0 1722243 -3012.379 -3012.379 -0.00010940579 -0.00041026741 0.00025331438 -0.00017126434 -3012.379 0 Loop time of 3.62556 on 1 procs for 922 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 = -3012.34472655 -3012.37901433 -3012.37901433 Force two-norm initial, final = 12.6157 4.88472e-07 Force max component initial, final = 12.102 3.90706e-07 Final line search alpha, max atom move = 1 3.90706e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5617 | 2.5617 | 2.5617 | 0.0 | 70.66 Neigh | 0.58436 | 0.58436 | 0.58436 | 0.0 | 16.12 Comm | 0.18963 | 0.18963 | 0.18963 | 0.0 | 5.23 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.01 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.05 Other | | 0.2878 | | | 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: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59607 Ave neighs/atom = 513.853 Neighbor list builds = 236 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722243 -3013.2744 -3013.2744 -5155.8747 1321.3304 -413.77454 -16375.18 -3013.2744 0 1722300 -3013.3309 -3013.3309 86.882626 346.34451 307.77727 -393.4739 -3013.3309 0 1722400 -3013.3326 -3013.3326 -24.185439 -48.897733 -32.191309 8.5327255 -3013.3326 0 1722500 -3013.3326 -3013.3326 -28.563834 48.653553 -142.09609 7.7510292 -3013.3326 0 1722600 -3013.3326 -3013.3326 0.58722724 -3.2830914 2.3159951 2.728778 -3013.3326 0 1722700 -3013.3326 -3013.3326 0.2421238 0.14331582 0.20918423 0.37387135 -3013.3326 0 1722800 -3013.3326 -3013.3326 -0.038583123 -0.023608171 -0.040712895 -0.051428304 -3013.3326 0 1722900 -3013.3326 -3013.3326 -0.0087920196 -0.011888446 0.013365489 -0.027853103 -3013.3326 0 1723000 -3013.3326 -3013.3326 -5.1694615e-06 3.3308453e-05 -5.1266831e-05 2.4499933e-06 -3013.3326 0 1723100 -3013.3326 -3013.3326 2.1156754e-08 -6.2704148e-08 1.8098335e-07 -5.4808936e-08 -3013.3326 0 1723124 -3013.3326 -3013.3326 1.4216225e-07 -2.8620098e-07 9.6855598e-07 -2.5586824e-07 -3013.3326 0 Loop time of 3.38404 on 1 procs for 881 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 = -3013.2744469 -3013.33262987 -3013.33262987 Force two-norm initial, final = 16.2618 1.00209e-09 Force max component initial, final = 15.5947 9.22143e-10 Final line search alpha, max atom move = 1 9.22143e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5162 | 2.5162 | 2.5162 | 0.0 | 74.36 Neigh | 0.4364 | 0.4364 | 0.4364 | 0.0 | 12.90 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 3.44 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.05 Other | | 0.3128 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 178 Dangerous builds = 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 : 1723124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723124 -3014.4397 -3014.4397 -6378.9986 1415.704 -569.60898 -19983.091 -3014.4397 0 1723200 -3014.5255 -3014.5255 -45.60161 -495.50376 509.18396 -150.48502 -3014.5255 0 1723300 -3014.5281 -3014.5281 9.117439 -0.29156579 9.0127196 18.631163 -3014.5281 0 1723400 -3014.5281 -3014.5281 40.794153 59.098671 -13.129822 76.41361 -3014.5281 0 1723500 -3014.5282 -3014.5282 -27.040334 -22.742034 -42.320785 -16.058184 -3014.5282 0 1723600 -3014.5282 -3014.5282 -5.9904967 -9.4826406 -5.5852372 -2.9036124 -3014.5282 0 1723700 -3014.5282 -3014.5282 -0.049856012 -0.097755555 -0.060912733 0.009100253 -3014.5282 0 1723790 -3014.5282 -3014.5282 -0.0006877323 -0.00030349972 -0.00093706909 -0.00082262809 -3014.5282 0 Loop time of 2.73981 on 1 procs for 666 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 = -3014.43973112 -3014.52815381 -3014.52815381 Force two-norm initial, final = 19.8358 2.00455e-06 Force max component initial, final = 19.0249 8.91844e-07 Final line search alpha, max atom move = 1 8.91844e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 63.76 Neigh | 0.62663 | 0.62663 | 0.62663 | 0.0 | 22.87 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 4.34 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.04 Other | | 0.2459 | | | 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: 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 = 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 : 1723790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723790 -3015.849 -3015.849 -7423.7552 1523.4561 -552.15318 -23242.568 -3015.849 0 1723800 -3015.9412 -3015.9412 -8929.1031 -19472.558 -5586.2042 -1728.5472 -3015.9412 0 1723900 -3015.9721 -3015.9721 -37.191159 -35.748555 -59.500926 -16.323996 -3015.9721 0 1724000 -3015.9722 -3015.9722 -6.6787939 -5.7266945 -9.6815841 -4.6281031 -3015.9722 0 1724100 -3015.9723 -3015.9723 2.7993735 2.2188064 3.1653118 3.0140023 -3015.9723 0 1724145 -3015.9723 -3015.9723 -0.092762976 -0.42962828 0.11502315 0.036316204 -3015.9723 0 Loop time of 1.71003 on 1 procs for 355 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 = -3015.84896552 -3015.9722658 -3015.9722658 Force two-norm initial, final = 23.0781 0.000725071 Force max component initial, final = 22.1199 0.000408679 Final line search alpha, max atom move = 1 0.000408679 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 59.08 Neigh | 0.47683 | 0.47683 | 0.47683 | 0.0 | 27.88 Comm | 0.081885 | 0.081885 | 0.081885 | 0.0 | 4.79 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.04 Other | | 0.1401 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724145 -3017.5014 -3017.5014 -8608.0071 1248.5455 -599.08589 -26473.481 -3017.5014 0 1724200 -3017.6582 -3017.6582 532.77181 157.89102 -596.94554 2037.37 -3017.6582 0 1724300 -3017.6637 -3017.6637 348.575 282.49799 91.891674 671.33533 -3017.6637 0 1724400 -3017.6643 -3017.6643 -240.15152 -338.12883 -137.25617 -245.06956 -3017.6643 0 1724500 -3017.6643 -3017.6643 2.4938375 6.3005069 0.79601876 0.38498667 -3017.6643 0 1724600 -3017.6643 -3017.6643 8.339168 13.372802 4.2666762 7.3780254 -3017.6643 0 1724700 -3017.6643 -3017.6643 0.20632657 0.53282541 0.44652179 -0.36036749 -3017.6643 0 1724800 -3017.6643 -3017.6643 0.06784385 -0.45391375 0.14731584 0.51012946 -3017.6643 0 1724846 -3017.6643 -3017.6643 0.21279524 0.23878397 0.019152055 0.3804497 -3017.6643 0 Loop time of 3.05378 on 1 procs for 701 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.50140421 -3017.66426831 -3017.66426831 Force two-norm initial, final = 26.2606 0.000532961 Force max component initial, final = 25.184 0.000361925 Final line search alpha, max atom move = 1 0.000361925 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9532 | 1.9532 | 1.9532 | 0.0 | 63.96 Neigh | 0.6397 | 0.6397 | 0.6397 | 0.0 | 20.95 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 4.16 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.013631 | 0.013631 | 0.013631 | 0.0 | 0.45 Other | | 0.32 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1724846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724846 -3019.3848 -3019.3848 -9531.5879 984.72955 -441.5665 -29137.927 -3019.3848 0 1724900 -3019.5796 -3019.5796 -1399.3692 -1545.3659 -814.69426 -1838.0475 -3019.5796 0 1725000 -3019.5857 -3019.5857 -25.868715 55.945403 -220.82758 87.27603 -3019.5857 0 1725100 -3019.5859 -3019.5859 -3.9544324 -4.9329582 -7.0422584 0.11191942 -3019.5859 0 1725200 -3019.5859 -3019.5859 21.530172 18.281427 9.5421598 36.766928 -3019.5859 0 1725300 -3019.5859 -3019.5859 -0.78358928 -3.3878575 0.37013629 0.6669534 -3019.5859 0 1725400 -3019.5859 -3019.5859 1.5159145 2.1833783 -0.68274377 3.0471091 -3019.5859 0 1725442 -3019.5859 -3019.5859 0.28663349 0.54094865 -0.24765029 0.56660212 -3019.5859 0 Loop time of 2.60712 on 1 procs for 596 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 = -3019.38475933 -3019.58586938 -3019.58586938 Force two-norm initial, final = 28.8914 0.000784452 Force max component initial, final = 27.705 0.000538758 Final line search alpha, max atom move = 1 0.000538758 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6183 | 1.6183 | 1.6183 | 0.0 | 62.07 Neigh | 0.61913 | 0.61913 | 0.61913 | 0.0 | 23.75 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 5.95 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.04 Other | | 0.2131 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1725442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725442 -3021.4521 -3021.4521 -10129.99 516.41312 -294.65132 -30611.733 -3021.4521 0 1725500 -3021.6701 -3021.6701 345.38596 1208.407 1199.4397 -1371.6887 -3021.6701 0 1725600 -3021.6797 -3021.6797 -88.754422 322.45973 62.940838 -651.66384 -3021.6797 0 1725700 -3021.68 -3021.68 147.67535 204.52805 205.61939 32.878619 -3021.68 0 1725800 -3021.6801 -3021.6801 -11.635838 -39.38394 12.585177 -8.1087509 -3021.6801 0 1725900 -3021.6801 -3021.6801 1.2884021 2.203096 2.4884088 -0.82629869 -3021.6801 0 1726000 -3021.6801 -3021.6801 0.057789984 0.0053343776 0.086136363 0.081899211 -3021.6801 0 1726100 -3021.6801 -3021.6801 0.0024182468 0.0035395145 -0.00047464349 0.0041898695 -3021.6801 0 1726200 -3021.6801 -3021.6801 -0.00022764223 -0.00012968618 -0.00036642507 -0.00018681543 -3021.6801 0 1726300 -3021.6801 -3021.6801 1.6562495e-07 9.865938e-08 6.9837021e-08 3.2837845e-07 -3021.6801 0 Loop time of 3.56261 on 1 procs for 858 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 = -3021.45214201 -3021.68007338 -3021.68007338 Force two-norm initial, final = 30.3703 3.40527e-10 Force max component initial, final = 29.0909 3.1208e-10 Final line search alpha, max atom move = 1 3.1208e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4149 | 2.4149 | 2.4149 | 0.0 | 67.79 Neigh | 0.6169 | 0.6169 | 0.6169 | 0.0 | 17.32 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 3.78 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.04 Other | | 0.3943 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1726300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726300 -3023.6039 -3023.6039 -10313.899 -323.50514 62.04044 -30680.233 -3023.6039 0 1726400 -3023.8352 -3023.8352 -615.78701 838.39192 -2368.581 -317.17198 -3023.8352 0 1726500 -3023.8367 -3023.8367 19.603353 30.975736 25.902333 1.9319892 -3023.8367 0 1726600 -3023.8367 -3023.8367 0.58251772 -7.966277 17.096435 -7.3826046 -3023.8367 0 1726700 -3023.8368 -3023.8368 -1.0153181 -1.255889 -0.58721903 -1.2028463 -3023.8368 0 1726726 -3023.8368 -3023.8368 -0.41672279 -0.2937808 -0.47809355 -0.47829404 -3023.8368 0 Loop time of 2.0124 on 1 procs for 426 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 = -3023.60390726 -3023.8367525 -3023.8367525 Force two-norm initial, final = 30.4565 0.000967803 Force max component initial, final = 29.1399 0.000454315 Final line search alpha, max atom move = 1 0.000454315 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 59.61 Neigh | 0.51949 | 0.51949 | 0.51949 | 0.0 | 25.81 Comm | 0.096724 | 0.096724 | 0.096724 | 0.0 | 4.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.04 Other | | 0.1956 | | | 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: 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 = 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 : 1726726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726726 -3025.6678 -3025.6678 -9755.6642 -1503.6192 678.65693 -28442.03 -3025.6678 0 1726800 -3025.8664 -3025.8664 -489.06675 -1126.5217 -193.37061 -147.30798 -3025.8664 0 1726900 -3025.8697 -3025.8697 -67.943051 -68.205496 1.7507507 -137.37441 -3025.8697 0 1727000 -3025.8697 -3025.8697 14.670855 20.179524 104.44996 -80.616923 -3025.8697 0 1727100 -3025.8698 -3025.8698 -1.7762475 -2.2252796 -1.7988083 -1.3046546 -3025.8698 0 1727200 -3025.8698 -3025.8698 1.1819638 3.5635646 0.041962797 -0.059635985 -3025.8698 0 1727300 -3025.8698 -3025.8698 -0.56128389 0.35748831 -0.5477294 -1.4936106 -3025.8698 0 1727400 -3025.8698 -3025.8698 0.32039373 -0.088428021 0.75646965 0.29313957 -3025.8698 0 1727500 -3025.8698 -3025.8698 -0.0021265984 0.017918426 0.020418172 -0.044716393 -3025.8698 0 1727600 -3025.8698 -3025.8698 -0.11759884 -0.13275598 -0.20290758 -0.017132967 -3025.8698 0 1727700 -3025.8698 -3025.8698 0.0047942396 0.0026691304 0.011487861 0.00022572692 -3025.8698 0 1727800 -3025.8698 -3025.8698 -2.6690594e-05 -0.00065610414 -0.00077373262 0.001349765 -3025.8698 0 1727900 -3025.8698 -3025.8698 2.4071201e-07 -1.3656954e-07 2.6804817e-07 5.906574e-07 -3025.8698 0 1727933 -3025.8698 -3025.8698 -3.4215037e-07 -8.7134156e-07 -1.4036778e-07 -1.4741768e-08 -3025.8698 0 Loop time of 4.57549 on 1 procs for 1207 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 = -3025.66780019 -3025.86975324 -3025.86975324 Force two-norm initial, final = 28.294 8.5324e-10 Force max component initial, final = 26.9996 8.2666e-10 Final line search alpha, max atom move = 1 8.2666e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4598 | 3.4598 | 3.4598 | 0.0 | 75.62 Neigh | 0.5027 | 0.5027 | 0.5027 | 0.0 | 10.99 Comm | 0.15554 | 0.15554 | 0.15554 | 0.0 | 3.40 Output | 0.02006 | 0.02006 | 0.02006 | 0.0 | 0.44 Modify | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.05 Other | | 0.4353 | | | 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: 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 = 240 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727933 -3027.3879 -3027.3879 -8099.4776 -2905.8134 1554.9107 -22947.53 -3027.3879 0 1728000 -3027.5154 -3027.5154 -753.22118 146.81324 -1466.2402 -940.23656 -3027.5154 0 1728100 -3027.5185 -3027.5185 -19.707479 -269.51745 -39.062424 249.45744 -3027.5185 0 1728200 -3027.5186 -3027.5186 19.621418 81.162057 22.625525 -44.923329 -3027.5186 0 1728300 -3027.5186 -3027.5186 12.828198 7.5550042 5.3124125 25.617178 -3027.5186 0 1728393 -3027.5186 -3027.5186 -0.03430185 0.066431945 -0.15296657 -0.01637092 -3027.5186 0 Loop time of 2.13885 on 1 procs for 460 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.38788321 -3027.51859694 -3027.51859694 Force two-norm initial, final = 23.025 0.000371574 Force max component initial, final = 21.7731 0.000145079 Final line search alpha, max atom move = 1 0.000145079 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3145 | 1.3145 | 1.3145 | 0.0 | 61.46 Neigh | 0.58857 | 0.58857 | 0.58857 | 0.0 | 27.52 Comm | 0.076982 | 0.076982 | 0.076982 | 0.0 | 3.60 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.04 Other | | 0.1577 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1728393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728393 -3028.4659 -3028.4659 -4932.1772 -3957.8552 3027.2207 -13865.897 -3028.4659 0 1728400 -3028.4984 -3028.4984 1002.1696 2098.104 -338.89948 1247.3043 -3028.4984 0 1728500 -3028.5129 -3028.5129 -422.13876 -480.04358 -509.89679 -276.4759 -3028.5129 0 1728600 -3028.5132 -3028.5132 -8.514464 -8.6807715 7.2651816 -24.127802 -3028.5132 0 1728700 -3028.5132 -3028.5132 12.799538 11.616046 16.754871 10.027698 -3028.5132 0 1728800 -3028.5132 -3028.5132 5.0368918 3.0703278 7.1716406 4.8687069 -3028.5132 0 1728900 -3028.5132 -3028.5132 2.164543 0.2992278 2.9589908 3.2354104 -3028.5132 0 1728975 -3028.5132 -3028.5132 -0.043248112 -0.84028574 -0.1515724 0.86211381 -3028.5132 0 Loop time of 2.40897 on 1 procs for 582 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 = -3028.46594667 -3028.51320111 -3028.51320111 Force two-norm initial, final = 14.5875 0.00125976 Force max component initial, final = 13.1513 0.000817729 Final line search alpha, max atom move = 1 0.000817729 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4922 | 1.4922 | 1.4922 | 0.0 | 61.94 Neigh | 0.57306 | 0.57306 | 0.57306 | 0.0 | 23.79 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 6.32 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.05 Other | | 0.1901 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 188 Dangerous builds = 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 : 1728975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728975 -3028.7086 -3028.7086 -1155.6265 -5143.121 4370.01 -2693.7686 -3028.7086 0 1729000 -3028.7107 -3028.7107 -292.3529 -299.00949 -86.290283 -491.75893 -3028.7107 0 1729100 -3028.7108 -3028.7108 -53.257511 -28.715409 12.450385 -143.50751 -3028.7108 0 1729200 -3028.7108 -3028.7108 -1.5950311 -3.8476902 8.1066345 -9.0440376 -3028.7108 0 1729300 -3028.7108 -3028.7108 0.43437981 0.83455869 -1.0453209 1.5139017 -3028.7108 0 1729400 -3028.7108 -3028.7108 0.090509686 0.085518216 0.1615465 0.02446434 -3028.7108 0 1729500 -3028.7108 -3028.7108 -0.0043160144 -0.019191302 -0.037307103 0.043550362 -3028.7108 0 1729600 -3028.7108 -3028.7108 0.021111446 0.057776663 0.057433566 -0.05187589 -3028.7108 0 1729700 -3028.7108 -3028.7108 0.0089405627 0.077973469 -0.051013436 -0.00013834469 -3028.7108 0 1729800 -3028.7108 -3028.7108 0.00020564348 0.002445937 0.0026733576 -0.0045023641 -3028.7108 0 1729900 -3028.7108 -3028.7108 4.3924197e-06 9.2834782e-06 5.2922571e-06 -1.3984762e-06 -3028.7108 0 1730000 -3028.7108 -3028.7108 -1.9388991e-07 -2.8747419e-06 2.5246709e-06 -2.3159871e-07 -3028.7108 0 1730077 -3028.7108 -3028.7108 9.9798005e-08 8.9505135e-08 1.1701869e-07 9.2870193e-08 -3028.7108 0 Loop time of 4.00672 on 1 procs for 1102 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 = -3028.70855074 -3028.71083659 -3028.71083659 Force two-norm initial, final = 6.93825 2.30742e-10 Force max component initial, final = 4.877 1.10943e-10 Final line search alpha, max atom move = 1 1.10943e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.114 | 3.114 | 3.114 | 0.0 | 77.72 Neigh | 0.33173 | 0.33173 | 0.33173 | 0.0 | 8.28 Comm | 0.17247 | 0.17247 | 0.17247 | 0.0 | 4.30 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.01 Modify | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.05 Other | | 0.3862 | | | 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: 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 = 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 : 1730077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730077 -3028.1592 -3028.1592 2633.7899 -5622.9596 5361.0291 8163.3002 -3028.1592 0 1730100 -3028.1736 -3028.1736 193.93352 300.72062 134.8617 146.21825 -3028.1736 0 1730200 -3028.1752 -3028.1752 -88.135432 -167.47594 -148.93279 52.002441 -3028.1752 0 1730300 -3028.1752 -3028.1752 6.044832 -9.4881481 13.742465 13.880179 -3028.1752 0 1730400 -3028.1752 -3028.1752 -0.96428919 -0.95944379 -1.6022806 -0.33114315 -3028.1752 0 1730486 -3028.1752 -3028.1752 -0.20235414 -0.22711942 -0.51700644 0.13706345 -3028.1752 0 Loop time of 1.88042 on 1 procs for 409 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 = -3028.15916173 -3028.17523715 -3028.17523715 Force two-norm initial, final = 10.9746 0.000994008 Force max component initial, final = 7.74053 0.000490211 Final line search alpha, max atom move = 1 0.000490211 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 59.67 Neigh | 0.52878 | 0.52878 | 0.52878 | 0.0 | 28.12 Comm | 0.11247 | 0.11247 | 0.11247 | 0.0 | 5.98 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.04 Other | | 0.1163 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1730486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730486 -3027.0753 -3027.0753 5663.1962 -5298.7771 5879.1806 16409.185 -3027.0753 0 1730500 -3027.1226 -3027.1226 1291.6745 -36.106846 1241.6115 2669.5189 -3027.1226 0 1730600 -3027.1334 -3027.1334 1.1367101 -5.0169455 101.99919 -93.572114 -3027.1334 0 1730700 -3027.1336 -3027.1336 9.5731989 30.164653 -2.0717667 0.62671051 -3027.1336 0 1730800 -3027.1336 -3027.1336 8.1057569 16.523361 10.094291 -2.3003813 -3027.1336 0 1730900 -3027.1336 -3027.1336 -4.415181 14.170834 -12.176209 -15.240168 -3027.1336 0 1731000 -3027.1336 -3027.1336 -0.48702065 -0.98938418 0.29281839 -0.76449616 -3027.1336 0 1731100 -3027.1336 -3027.1336 -0.29921535 -0.10112414 -0.78090361 -0.015618305 -3027.1336 0 1731200 -3027.1336 -3027.1336 0.10860926 0.27511066 0.97349581 -0.92277868 -3027.1336 0 1731300 -3027.1336 -3027.1336 0.0016513346 0.0093513291 -0.0080752046 0.0036778793 -3027.1336 0 1731400 -3027.1336 -3027.1336 -0.0021377792 -0.0062043418 -0.0023789308 0.0021699351 -3027.1336 0 1731500 -3027.1336 -3027.1336 -0.00020189219 0.0014909096 -0.0013545748 -0.00074201136 -3027.1336 0 1731600 -3027.1336 -3027.1336 -1.9159546e-06 1.5811594e-05 2.1244305e-06 -2.3683888e-05 -3027.1336 0 1731687 -3027.1336 -3027.1336 -1.337993e-08 -2.6808899e-07 -7.4282371e-08 3.0223157e-07 -3027.1336 0 Loop time of 4.63438 on 1 procs for 1201 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 = -3027.07532902 -3027.13359588 -3027.13359588 Force two-norm initial, final = 17.9697 3.94092e-10 Force max component initial, final = 15.5611 2.86592e-10 Final line search alpha, max atom move = 1 2.86592e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4621 | 3.4621 | 3.4621 | 0.0 | 74.70 Neigh | 0.58164 | 0.58164 | 0.58164 | 0.0 | 12.55 Comm | 0.1385 | 0.1385 | 0.1385 | 0.0 | 2.99 Output | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.01 Modify | 0.0021746 | 0.0021746 | 0.0021746 | 0.0 | 0.05 Other | | 0.4494 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 239 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 : 1731687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731687 -3028.2029 -3028.2029 -5651.6575 -1070.5336 -39.905485 -15844.534 -3028.2029 0 1731700 -3028.2523 -3028.2523 342.90865 3541.8127 -2823.793 310.70625 -3028.2523 0 1731800 -3028.2634 -3028.2634 255.20018 152.89504 1191.1331 -578.42762 -3028.2634 0 1731900 -3028.2642 -3028.2642 -0.68558193 -21.106485 22.249627 -3.1998878 -3028.2642 0 1732000 -3028.2642 -3028.2642 -2.582237 -4.128525 2.2189044 -5.8370903 -3028.2642 0 1732100 -3028.2642 -3028.2642 -3.3915569 -11.332671 -12.606351 13.764351 -3028.2642 0 1732200 -3028.2642 -3028.2642 0.35743518 0.023607459 0.18524165 0.86345644 -3028.2642 0 1732300 -3028.2642 -3028.2642 0.92544482 0.67159358 0.58379986 1.520941 -3028.2642 0 1732400 -3028.2642 -3028.2642 -0.24987851 -0.024055727 -0.48069297 -0.24488684 -3028.2642 0 1732500 -3028.2642 -3028.2642 0.012345259 0.013989446 0.012608556 0.010437774 -3028.2642 0 1732600 -3028.2642 -3028.2642 0.020710587 0.047675859 -0.0050155615 0.019471465 -3028.2642 0 1732700 -3028.2642 -3028.2642 0.013418937 0.0078552732 0.016631374 0.015770164 -3028.2642 0 1732800 -3028.2642 -3028.2642 0.00045861507 0.00046261227 0.0004433301 0.00046990285 -3028.2642 0 1732807 -3028.2642 -3028.2642 -5.4268134e-05 1.195279e-05 -8.4755763e-05 -9.0001429e-05 -3028.2642 0 Loop time of 4.36493 on 1 procs for 1120 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 = -3028.20289504 -3028.26419472 -3028.26419472 Force two-norm initial, final = 15.7929 1.47999e-07 Force max component initial, final = 15.029 8.53741e-08 Final line search alpha, max atom move = 1 8.53741e-08 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2331 | 3.2331 | 3.2331 | 0.0 | 74.07 Neigh | 0.49211 | 0.49211 | 0.49211 | 0.0 | 11.27 Comm | 0.2212 | 0.2212 | 0.2212 | 0.0 | 5.07 Output | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Modify | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 0.05 Other | | 0.4158 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 Neighbor list builds = 228 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732807 -3027.0206 -3027.0206 6589.4929 -5485.2379 6501.995 18751.722 -3027.0206 0 1732900 -3027.0934 -3027.0934 -210.01628 -648.52486 61.692167 -43.216156 -3027.0934 0 1733000 -3027.0937 -3027.0937 17.679843 62.67676 -42.767246 33.130015 -3027.0937 0 1733100 -3027.0937 -3027.0937 0.87817049 -22.028406 17.463025 7.1998919 -3027.0937 0 1733200 -3027.0937 -3027.0937 -1.3417127 8.0059616 -12.082658 0.051557867 -3027.0937 0 1733300 -3027.0937 -3027.0937 -0.63439461 -0.11157854 -1.1023567 -0.68924856 -3027.0937 0 1733400 -3027.0937 -3027.0937 0.0064662987 0.43929248 -0.37093355 -0.048960035 -3027.0937 0 1733500 -3027.0937 -3027.0937 0.010771369 0.044232643 -0.01622303 0.0043044926 -3027.0937 0 1733600 -3027.0937 -3027.0937 5.3140834e-06 -3.7239767e-06 3.1502777e-05 -1.183655e-05 -3027.0937 0 1733700 -3027.0937 -3027.0937 3.2432659e-07 -1.1550707e-06 1.9196602e-06 2.0839028e-07 -3027.0937 0 1733736 -3027.0937 -3027.0937 1.3646998e-07 1.6941813e-07 2.7735342e-07 -3.7361608e-08 -3027.0937 0 Loop time of 3.75143 on 1 procs for 929 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.02060539 -3027.09373366 -3027.09373366 Force two-norm initial, final = 20.301 4.48583e-10 Force max component initial, final = 17.782 2.63049e-10 Final line search alpha, max atom move = 1 2.63049e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7409 | 2.7409 | 2.7409 | 0.0 | 73.06 Neigh | 0.5233 | 0.5233 | 0.5233 | 0.0 | 13.95 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 3.52 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.05 Other | | 0.3529 | | | 9.41 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: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 Neighbor list builds = 219 Dangerous builds = 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 : 1733736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733736 -3025.7485 -3025.7485 7045.7034 -4837.2607 5872.8508 20101.52 -3025.7485 0 1733800 -3025.8305 -3025.8305 -919.40663 -1049.0618 -390.08983 -1319.0683 -3025.8305 0 1733900 -3025.8326 -3025.8326 -222.5949 -359.27759 -158.80971 -149.69739 -3025.8326 0 1734000 -3025.8326 -3025.8326 4.0980013 -9.9471857 -29.465025 51.706215 -3025.8326 0 1734100 -3025.8326 -3025.8326 1.3689487 -0.26081476 -0.71020222 5.077863 -3025.8326 0 1734200 -3025.8326 -3025.8326 -5.6780855 -2.4046497 -6.0866371 -8.5429699 -3025.8326 0 1734300 -3025.8326 -3025.8326 -1.1604565 -0.926396 -0.84726898 -1.7077046 -3025.8326 0 1734400 -3025.8326 -3025.8326 0.18285581 0.063135703 0.17720497 0.30822676 -3025.8326 0 1734500 -3025.8326 -3025.8326 0.0061112821 0.0072129107 0.0073124795 0.0038084563 -3025.8326 0 1734600 -3025.8326 -3025.8326 3.2244352e-06 1.3905628e-05 2.0223582e-06 -6.2546805e-06 -3025.8326 0 1734698 -3025.8326 -3025.8326 -9.7356228e-08 -4.3350398e-08 -1.9121525e-07 -5.7503041e-08 -3025.8326 0 Loop time of 3.9067 on 1 procs for 962 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 = -3025.74846176 -3025.83259645 -3025.83259645 Force two-norm initial, final = 21.2561 3.00774e-10 Force max component initial, final = 19.0671 1.81412e-10 Final line search alpha, max atom move = 1 1.81412e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6518 | 2.6518 | 2.6518 | 0.0 | 67.88 Neigh | 0.67031 | 0.67031 | 0.67031 | 0.0 | 17.16 Comm | 0.17986 | 0.17986 | 0.17986 | 0.0 | 4.60 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Modify | 0.01407 | 0.01407 | 0.01407 | 0.0 | 0.36 Other | | 0.3903 | | | 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: 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 = 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 : 1734698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734698 -3024.5657 -3024.5657 6842.3964 -4001.0056 5100.8889 19427.306 -3024.5657 0 1734700 -3024.5713 -3024.5713 497.23607 3410.5613 1572.3425 -3491.1956 -3024.5713 0 1734800 -3024.6417 -3024.6417 -50.536808 -23.577706 -107.28712 -20.745593 -3024.6417 0 1734900 -3024.6419 -3024.6419 3.9909964 -71.946733 86.495197 -2.5754749 -3024.6419 0 1735000 -3024.6419 -3024.6419 -10.566284 -24.938671 -4.1077504 -2.6524307 -3024.6419 0 1735100 -3024.6419 -3024.6419 -0.099107165 -0.19388931 -0.049778181 -0.053654002 -3024.6419 0 1735200 -3024.6419 -3024.6419 -0.14646626 -0.26324493 -0.44229996 0.2661461 -3024.6419 0 1735300 -3024.6419 -3024.6419 0.08142128 0.013240904 0.1497767 0.081246238 -3024.6419 0 1735400 -3024.6419 -3024.6419 0.10511543 0.069381742 0.15930486 0.086659682 -3024.6419 0 1735500 -3024.6419 -3024.6419 9.4350917e-07 -5.7281066e-07 9.7648774e-06 -6.3615392e-06 -3024.6419 0 1735517 -3024.6419 -3024.6419 -8.9973017e-07 1.2059427e-05 -1.9420811e-05 4.6621933e-06 -3024.6419 0 Loop time of 3.25239 on 1 procs for 819 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 = -3024.56569993 -3024.64187839 -3024.64187839 Force two-norm initial, final = 20.2499 6.15894e-08 Force max component initial, final = 18.4329 1.84309e-08 Final line search alpha, max atom move = 1 1.84309e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4161 | 2.4161 | 2.4161 | 0.0 | 74.29 Neigh | 0.46758 | 0.46758 | 0.46758 | 0.0 | 14.38 Comm | 0.13261 | 0.13261 | 0.13261 | 0.0 | 4.08 Output | 0.013197 | 0.013197 | 0.013197 | 0.0 | 0.41 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.05 Other | | 0.2212 | | | 6.80 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: 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 = 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 : 1735517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735517 -3023.5589 -3023.5589 5797.0169 -3289.401 4094.4044 16586.047 -3023.5589 0 1735600 -3023.6145 -3023.6145 -1078.6891 -1109.1336 -2187.7221 60.788437 -3023.6145 0 1735700 -3023.6153 -3023.6153 -9.9358724 -10.442303 -7.5095922 -11.855722 -3023.6153 0 1735800 -3023.6153 -3023.6153 -3.1984494 -1.5288481 -1.4313954 -6.6351047 -3023.6153 0 1735900 -3023.6153 -3023.6153 12.10232 11.154163 20.889397 4.2634007 -3023.6153 0 1736000 -3023.6153 -3023.6153 -2.0560637 -2.4061166 -3.4411155 -0.32095891 -3023.6153 0 1736100 -3023.6153 -3023.6153 0.25592214 5.1883663 6.5399089 -10.960509 -3023.6153 0 1736200 -3023.6153 -3023.6153 -0.16949295 -0.32385491 -0.034006373 -0.15061756 -3023.6153 0 1736300 -3023.6153 -3023.6153 0.23283282 0.37275211 0.33233404 -0.006587694 -3023.6153 0 1736400 -3023.6153 -3023.6153 0.03543637 -0.048902256 0.090695939 0.064515426 -3023.6153 0 1736500 -3023.6153 -3023.6153 0.00064340859 0.00039645263 0.00065479343 0.00087897973 -3023.6153 0 1736600 -3023.6153 -3023.6153 -3.7864747e-05 -3.9647158e-05 -3.5307408e-05 -3.8639674e-05 -3023.6153 0 1736700 -3023.6153 -3023.6153 -1.0344164e-08 -1.4454487e-08 -1.2808336e-07 1.1150535e-07 -3023.6153 0 1736701 -3023.6153 -3023.6153 3.4933484e-08 3.4109449e-08 2.2397627e-07 -1.5328527e-07 -3023.6153 0 Loop time of 4.58777 on 1 procs for 1184 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 = -3023.55887742 -3023.61533357 -3023.61533357 Force two-norm initial, final = 17.219 3.2894e-10 Force max component initial, final = 15.7416 2.12618e-10 Final line search alpha, max atom move = 1 2.12618e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2182 | 3.2182 | 3.2182 | 0.0 | 70.15 Neigh | 0.62896 | 0.62896 | 0.62896 | 0.0 | 13.71 Comm | 0.20583 | 0.20583 | 0.20583 | 0.0 | 4.49 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.01 Modify | 0.002167 | 0.002167 | 0.002167 | 0.0 | 0.05 Other | | 0.532 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1736701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736701 -3022.7708 -3022.7708 4692.1665 -2297.6274 3150.829 13223.298 -3022.7708 0 1736800 -3022.8059 -3022.8059 -163.15738 -256.4509 -14.367283 -218.65395 -3022.8059 0 1736900 -3022.8064 -3022.8064 -21.262394 -28.017154 -16.775512 -18.994516 -3022.8064 0 1737000 -3022.8064 -3022.8064 7.4959631 29.377374 -15.717817 8.8283327 -3022.8064 0 1737100 -3022.8064 -3022.8064 -1.8468815 -2.9197115 -1.8088283 -0.81210482 -3022.8064 0 1737200 -3022.8064 -3022.8064 -2.5802385 2.211495 -2.5418098 -7.4104007 -3022.8064 0 1737300 -3022.8064 -3022.8064 0.1971189 0.36589594 -0.47026643 0.69572718 -3022.8064 0 1737378 -3022.8064 -3022.8064 -0.10288282 -0.25028842 -0.063889831 0.0055297836 -3022.8064 0 Loop time of 2.37672 on 1 procs for 677 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 = -3022.77080511 -3022.80637917 -3022.80637917 Force two-norm initial, final = 13.6373 0.000248718 Force max component initial, final = 12.5532 0.000237665 Final line search alpha, max atom move = 1 0.000237665 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7304 | 1.7304 | 1.7304 | 0.0 | 72.81 Neigh | 0.32658 | 0.32658 | 0.32658 | 0.0 | 13.74 Comm | 0.088356 | 0.088356 | 0.088356 | 0.0 | 3.72 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.05 Other | | 0.2299 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 226 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737378 -3022.224 -3022.224 3199.9627 -1682.4028 2137.187 9145.1041 -3022.224 0 1737400 -3022.2395 -3022.2395 1722.2253 1201.2794 1827.624 2137.7726 -3022.2395 0 1737500 -3022.2413 -3022.2413 -196.91034 -228.09817 27.14961 -389.78244 -3022.2413 0 1737600 -3022.2413 -3022.2413 -21.767021 -54.493052 -7.2152645 -3.5927478 -3022.2413 0 1737700 -3022.2413 -3022.2413 -2.6741695 -3.8580419 -0.96363753 -3.2008292 -3022.2413 0 1737800 -3022.2413 -3022.2413 0.66225073 -0.029595594 4.4150147 -2.3986669 -3022.2413 0 1737900 -3022.2413 -3022.2413 -0.034341783 -0.027877282 -0.036155866 -0.0389922 -3022.2413 0 1737916 -3022.2413 -3022.2413 -0.045943123 -0.094042451 -0.028740838 -0.01504608 -3022.2413 0 Loop time of 2.42353 on 1 procs for 538 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.22397653 -3022.24132986 -3022.24132986 Force two-norm initial, final = 9.44039 0.000105356 Force max component initial, final = 8.68348 8.9311e-05 Final line search alpha, max atom move = 1 8.9311e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.5463 | 1.5463 | 0.0 | 63.80 Neigh | 0.47699 | 0.47699 | 0.47699 | 0.0 | 19.68 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 5.29 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.04 Other | | 0.2706 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1737916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737916 -3021.9272 -3021.9272 1703.4368 -955.26499 1094.5964 4970.979 -3021.9272 0 1738000 -3021.9324 -3021.9324 8.7837019 92.57418 211.54017 -277.76325 -3021.9324 0 1738100 -3021.9325 -3021.9325 2.7795344 51.209598 -27.408756 -15.46224 -3021.9325 0 1738159 -3021.9325 -3021.9325 -3.0006405 -2.8213973 -2.8804371 -3.3000871 -3021.9325 0 Loop time of 1.16032 on 1 procs for 243 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 = -3021.92723803 -3021.93245782 -3021.93245782 Force two-norm initial, final = 5.12576 0.00529566 Force max component initial, final = 4.72074 0.00313394 Final line search alpha, max atom move = 1 0.00313394 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71283 | 0.71283 | 0.71283 | 0.0 | 61.43 Neigh | 0.27773 | 0.27773 | 0.27773 | 0.0 | 23.94 Comm | 0.043164 | 0.043164 | 0.043164 | 0.0 | 3.72 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.015785 | 0.015785 | 0.015785 | 0.0 | 1.36 Other | | 0.1107 | | | 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: 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 = 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 : 1738159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738159 -3021.8827 -3021.8827 282.18241 -150.95923 181.59596 815.91052 -3021.8827 0 1738200 -3021.8828 -3021.8828 35.288734 37.485689 -39.766296 108.14681 -3021.8828 0 1738300 -3021.8828 -3021.8828 0.47896692 -2.2983224 5.719237 -1.9840138 -3021.8828 0 1738400 -3021.8828 -3021.8828 -0.96852916 -4.4498864 -1.2561204 2.8004193 -3021.8828 0 1738437 -3021.8828 -3021.8828 -0.30286052 -0.67593138 -0.24381204 0.011161858 -3021.8828 0 Loop time of 1.17894 on 1 procs for 278 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 = -3021.88269936 -3021.88284696 -3021.88284696 Force two-norm initial, final = 0.841836 0.000914658 Force max component initial, final = 0.774899 0.000641966 Final line search alpha, max atom move = 1 0.000641966 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82675 | 0.82675 | 0.82675 | 0.0 | 70.13 Neigh | 0.15656 | 0.15656 | 0.15656 | 0.0 | 13.28 Comm | 0.06842 | 0.06842 | 0.06842 | 0.0 | 5.80 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.05 Other | | 0.1265 | | | 10.73 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: 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 = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738437 -3022.0907 -3022.0907 -1180.5942 561.26852 -744.06039 -3358.9906 -3022.0907 0 1738500 -3022.093 -3022.093 -91.835956 -75.257463 -238.59137 38.340966 -3022.093 0 1738600 -3022.0931 -3022.0931 -1.8070907 -1.3454525 -2.6675994 -1.4082201 -3022.0931 0 1738700 -3022.0931 -3022.0931 0.53231519 -6.6378679 9.1076203 -0.87280691 -3022.0931 0 1738800 -3022.0931 -3022.0931 0.11817622 -0.049530073 0.10697697 0.29708175 -3022.0931 0 1738900 -3022.0931 -3022.0931 0.043611721 0.070917474 0.069259367 -0.00934168 -3022.0931 0 1739000 -3022.0931 -3022.0931 0.038529282 0.060931423 0.015867738 0.038788684 -3022.0931 0 1739100 -3022.0931 -3022.0931 0.060819362 0.014225094 0.11890872 0.049324278 -3022.0931 0 1739200 -3022.0931 -3022.0931 0.0056835981 0.007600552 0.0090619735 0.00038826881 -3022.0931 0 1739300 -3022.0931 -3022.0931 2.1929593e-05 -0.0089657402 -0.039004064 0.048035593 -3022.0931 0 1739400 -3022.0931 -3022.0931 0.0015133506 -0.0027621228 0.0040722037 0.0032299709 -3022.0931 0 1739500 -3022.0931 -3022.0931 0.00028768341 0.00026000492 0.00032259209 0.00028045322 -3022.0931 0 1739600 -3022.0931 -3022.0931 -5.8871398e-07 -6.304258e-07 -8.7218239e-07 -2.6353376e-07 -3022.0931 0 1739639 -3022.0931 -3022.0931 2.3811343e-07 3.4930819e-07 9.3805983e-08 2.7122613e-07 -3022.0931 0 Loop time of 4.51462 on 1 procs for 1202 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 = -3022.09074481 -3022.09307595 -3022.09307595 Force two-norm initial, final = 3.44078 4.51391e-10 Force max component initial, final = 3.19019 3.31733e-10 Final line search alpha, max atom move = 1 3.31733e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4154 | 3.4154 | 3.4154 | 0.0 | 75.65 Neigh | 0.34168 | 0.34168 | 0.34168 | 0.0 | 7.57 Comm | 0.23494 | 0.23494 | 0.23494 | 0.0 | 5.20 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Modify | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 0.05 Other | | 0.52 | | | 11.52 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: 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 = 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 : 1739639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739639 -3022.5511 -3022.5511 -2335.3019 1441.4362 -1432.5234 -7014.8185 -3022.5511 0 1739700 -3022.5617 -3022.5617 683.13327 733.25244 751.56539 564.58198 -3022.5617 0 1739800 -3022.5622 -3022.5622 -37.059415 -45.27013 -1.4632494 -64.444865 -3022.5622 0 1739900 -3022.5622 -3022.5622 -6.7556007 -0.19849079 -37.379227 17.310915 -3022.5622 0 1740000 -3022.5622 -3022.5622 1.2447719 0.77565922 2.1574216 0.80123502 -3022.5622 0 1740100 -3022.5622 -3022.5622 0.011896663 0.073446685 0.19826376 -0.23602046 -3022.5622 0 1740200 -3022.5622 -3022.5622 -0.0003188734 -0.00066230072 -0.0054374176 0.0051430981 -3022.5622 0 1740288 -3022.5622 -3022.5622 0.00068546094 0.0018057965 0.00013270691 0.00011787943 -3022.5622 0 Loop time of 2.55703 on 1 procs for 649 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.55111934 -3022.56223942 -3022.56223942 Force two-norm initial, final = 7.23463 1.73553e-06 Force max component initial, final = 6.66194 1.71471e-06 Final line search alpha, max atom move = 1 1.71471e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7457 | 1.7457 | 1.7457 | 0.0 | 68.27 Neigh | 0.46796 | 0.46796 | 0.46796 | 0.0 | 18.30 Comm | 0.1415 | 0.1415 | 0.1415 | 0.0 | 5.53 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.05 Other | | 0.2003 | | | 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: 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 = 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 : 1740288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740288 -3023.2562 -3023.2562 -3785.7579 1975.9266 -2506.7281 -10826.472 -3023.2562 0 1740300 -3023.2776 -3023.2776 413.39705 -279.3288 944.64419 574.87576 -3023.2776 0 1740400 -3023.2825 -3023.2825 -6.4049674 20.034144 -30.618013 -8.6310332 -3023.2825 0 1740500 -3023.2825 -3023.2825 -16.669495 -8.176101 -47.212492 5.3801082 -3023.2825 0 1740600 -3023.2825 -3023.2825 -3.0222679 13.66662 -16.989677 -5.7437472 -3023.2825 0 1740700 -3023.2825 -3023.2825 -0.081546948 -0.00070861198 -0.18793998 -0.055992256 -3023.2825 0 1740800 -3023.2825 -3023.2825 0.011231392 -0.0063692357 0.17863435 -0.13857093 -3023.2825 0 1740900 -3023.2825 -3023.2825 -0.0012967025 4.4100001e-05 -0.0063102082 0.0023760006 -3023.2825 0 1741000 -3023.2825 -3023.2825 -2.1361774e-06 -8.2936837e-05 -7.0562311e-05 0.00014709062 -3023.2825 0 1741077 -3023.2825 -3023.2825 -4.3314641e-08 -2.0683373e-07 4.9366329e-08 2.7523477e-08 -3023.2825 0 Loop time of 2.86578 on 1 procs for 789 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 = -3023.25623417 -3023.28249923 -3023.28249923 Force two-norm initial, final = 11.1641 2.1862e-10 Force max component initial, final = 10.2807 1.96363e-10 Final line search alpha, max atom move = 1 1.96363e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1693 | 2.1693 | 2.1693 | 0.0 | 75.70 Neigh | 0.36556 | 0.36556 | 0.36556 | 0.0 | 12.76 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 4.35 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.05 Other | | 0.2047 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1741077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741077 -3024.1867 -3024.1867 -4877.9022 2669.0965 -3323.0356 -13979.768 -3024.1867 0 1741100 -3024.2271 -3024.2271 -307.27313 -285.46464 -305.61607 -330.73868 -3024.2271 0 1741200 -3024.2316 -3024.2316 -54.234769 -63.436308 29.38397 -128.65197 -3024.2316 0 1741300 -3024.2316 -3024.2316 -5.4656856 -3.9870294 -4.3259847 -8.0840428 -3024.2316 0 1741400 -3024.2316 -3024.2316 3.8513086 5.806324 2.1279145 3.6196873 -3024.2316 0 1741500 -3024.2316 -3024.2316 0.5672983 1.417571 3.8729474 -3.5886236 -3024.2316 0 1741600 -3024.2316 -3024.2316 -0.34315749 -0.57863099 -0.23984205 -0.21099944 -3024.2316 0 1741700 -3024.2316 -3024.2316 -0.0098452587 -0.11372972 0.064964016 0.019229925 -3024.2316 0 1741800 -3024.2316 -3024.2316 -0.00014235341 -0.00014103554 -0.00014315743 -0.00014286727 -3024.2316 0 1741871 -3024.2316 -3024.2316 1.2420974e-08 -1.0813067e-07 2.3114031e-08 1.2227957e-07 -3024.2316 0 Loop time of 3.17095 on 1 procs for 794 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.18666367 -3024.23161416 -3024.23161416 Force two-norm initial, final = 14.4603 7.96339e-10 Force max component initial, final = 13.2726 1.66861e-10 Final line search alpha, max atom move = 1 1.66861e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3271 | 2.3271 | 2.3271 | 0.0 | 73.39 Neigh | 0.33323 | 0.33323 | 0.33323 | 0.0 | 10.51 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 4.74 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.01 Modify | 0.029402 | 0.029402 | 0.029402 | 0.0 | 0.93 Other | | 0.3307 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 204 Dangerous builds = 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 : 1741871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741871 -3025.3066 -3025.3066 -5859.1164 3216.5481 -4212.8357 -16581.062 -3025.3066 0 1741900 -3025.3646 -3025.3646 512.2703 246.80306 803.72811 486.27973 -3025.3646 0 1742000 -3025.3705 -3025.3705 -102.7649 -46.165925 -72.299491 -189.8293 -3025.3705 0 1742100 -3025.3706 -3025.3706 7.5651678 1.1786807 12.112784 9.4040385 -3025.3706 0 1742200 -3025.3706 -3025.3706 -20.780252 -15.293629 -30.362444 -16.684682 -3025.3706 0 1742300 -3025.3706 -3025.3706 -8.6631369 -18.734177 4.7870948 -12.042329 -3025.3706 0 1742400 -3025.3706 -3025.3706 0.081721944 -0.0091102362 0.10975381 0.14452225 -3025.3706 0 1742500 -3025.3706 -3025.3706 -0.014527126 -0.0098568861 -0.051370236 0.017645745 -3025.3706 0 1742510 -3025.3706 -3025.3706 0.028517977 0.025005616 0.031417678 0.029130636 -3025.3706 0 Loop time of 2.85198 on 1 procs for 639 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 = -3025.30655238 -3025.37061798 -3025.37061798 Force two-norm initial, final = 17.2152 4.79459e-05 Force max component initial, final = 15.7386 2.98147e-05 Final line search alpha, max atom move = 1 2.98147e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7546 | 1.7546 | 1.7546 | 0.0 | 61.52 Neigh | 0.66916 | 0.66916 | 0.66916 | 0.0 | 23.46 Comm | 0.13092 | 0.13092 | 0.13092 | 0.0 | 4.59 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.05 Other | | 0.2956 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 234 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742510 -3026.5484 -3026.5484 -6344.2594 3991.4609 -4936.3762 -18087.863 -3026.5484 0 1742600 -3026.6245 -3026.6245 -207.37417 10.347676 -139.95955 -492.51065 -3026.6245 0 1742700 -3026.6252 -3026.6252 24.965626 35.282172 79.194407 -39.579702 -3026.6252 0 1742800 -3026.6252 -3026.6252 19.06391 17.878815 5.5520857 33.760828 -3026.6252 0 1742900 -3026.6252 -3026.6252 0.78699054 -1.6685654 4.7158423 -0.68630529 -3026.6252 0 1743000 -3026.6252 -3026.6252 -0.030192383 1.1243096 -0.92285605 -0.29203072 -3026.6252 0 1743100 -3026.6252 -3026.6252 0.5594807 0.26609026 0.48993341 0.92241842 -3026.6252 0 1743200 -3026.6252 -3026.6252 0.26844082 -0.023175611 0.53634473 0.29215334 -3026.6252 0 1743300 -3026.6252 -3026.6252 -0.0015274051 -0.0096669096 -0.0055575423 0.010642237 -3026.6252 0 1743400 -3026.6252 -3026.6252 -3.6001589e-06 4.4249769e-06 -1.7002202e-05 1.7767484e-06 -3026.6252 0 1743446 -3026.6252 -3026.6252 -1.0694251e-08 4.5137438e-08 -2.8286531e-07 2.0564512e-07 -3026.6252 0 Loop time of 3.10514 on 1 procs for 936 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 = -3026.54836242 -3026.62519868 -3026.62519868 Force two-norm initial, final = 18.9394 6.70043e-10 Force max component initial, final = 17.1641 2.6836e-10 Final line search alpha, max atom move = 1 2.6836e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.149 | 2.149 | 2.149 | 0.0 | 69.21 Neigh | 0.50656 | 0.50656 | 0.50656 | 0.0 | 16.31 Comm | 0.20583 | 0.20583 | 0.20583 | 0.0 | 6.63 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.05 Other | | 0.242 | | | 7.79 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: 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 = 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 : 1743446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743446 -3027.787 -3027.787 -6086.133 4727.3429 -5576.0045 -17409.738 -3027.787 0 1743500 -3027.8588 -3027.8588 221.93151 189.14233 491.78981 -15.13761 -3027.8588 0 1743600 -3027.8611 -3027.8611 -46.241091 108.45214 -247.80108 0.6256694 -3027.8611 0 1743700 -3027.8611 -3027.8611 -5.1897105 -7.8492118 -6.8402203 -0.87969954 -3027.8611 0 1743800 -3027.8611 -3027.8611 -4.6513901 -5.3000563 -5.4623247 -3.1917892 -3027.8611 0 1743900 -3027.8611 -3027.8611 -0.84685565 -1.1286983 -0.40107189 -1.0107968 -3027.8611 0 1744000 -3027.8611 -3027.8611 0.030093748 -0.11137686 0.099041766 0.10261634 -3027.8611 0 1744100 -3027.8611 -3027.8611 -2.6550671e-05 -0.0010343646 0.0018827971 -0.00092808454 -3027.8611 0 1744200 -3027.8611 -3027.8611 0.0012338906 -0.0034132513 0.0035890368 0.0035258864 -3027.8611 0 1744300 -3027.8611 -3027.8611 5.670905e-07 8.272424e-07 8.7791068e-07 -3.8815696e-09 -3027.8611 0 1744348 -3027.8611 -3027.8611 2.2628971e-07 3.2052319e-07 2.5934406e-07 9.9001882e-08 -3027.8611 0 Loop time of 2.38748 on 1 procs for 902 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 = -3027.78699033 -3027.86112898 -3027.86112898 Force two-norm initial, final = 18.6487 5.08641e-10 Force max component initial, final = 16.5157 3.03926e-10 Final line search alpha, max atom move = 1 3.03926e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7789 | 1.7789 | 1.7789 | 0.0 | 74.51 Neigh | 0.23312 | 0.23312 | 0.23312 | 0.0 | 9.76 Comm | 0.12991 | 0.12991 | 0.12991 | 0.0 | 5.44 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.06 Other | | 0.2438 | | | 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: 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 = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744348 -3028.8244 -3028.8244 -4870.3863 5379.9978 -5921.4652 -14069.691 -3028.8244 0 1744400 -3028.8726 -3028.8726 1712.6969 2021.9892 1119.6823 1996.4192 -3028.8726 0 1744500 -3028.8748 -3028.8748 -66.629042 -170.97686 -85.955776 57.045512 -3028.8748 0 1744600 -3028.8748 -3028.8748 12.264604 14.230433 13.348606 9.2147738 -3028.8748 0 1744700 -3028.8749 -3028.8749 0.9799913 -2.4597016 -2.4843607 7.8840361 -3028.8749 0 1744800 -3028.8749 -3028.8749 6.3342531 -7.3897748 35.673882 -9.2813478 -3028.8749 0 1744900 -3028.8749 -3028.8749 -1.8844756 -1.5198681 -1.8397465 -2.2938123 -3028.8749 0 1745000 -3028.8749 -3028.8749 0.00166414 0.0018202697 0.0034073674 -0.00023521701 -3028.8749 0 1745100 -3028.8749 -3028.8749 0.00029340127 0.00035617015 0.00018125921 0.00034277445 -3028.8749 0 1745133 -3028.8749 -3028.8749 -3.1945e-07 1.4248723e-06 -5.5700306e-07 -1.8262193e-06 -3028.8749 0 Loop time of 3.26923 on 1 procs for 785 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 = -3028.82444985 -3028.87485365 -3028.87485365 Force two-norm initial, final = 15.9402 2.27368e-09 Force max component initial, final = 13.3435 1.73207e-09 Final line search alpha, max atom move = 1 1.73207e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2142 | 2.2142 | 2.2142 | 0.0 | 67.73 Neigh | 0.49049 | 0.49049 | 0.49049 | 0.0 | 15.00 Comm | 0.20652 | 0.20652 | 0.20652 | 0.0 | 6.32 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.04 Other | | 0.3564 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 247 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 : 1745133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745133 -3029.389 -3029.389 -2486.1353 5870.7206 -5886.4964 -7442.6303 -3029.389 0 1745200 -3029.4036 -3029.4036 -271.94005 -578.72681 -389.35993 152.26658 -3029.4036 0 1745300 -3029.404 -3029.404 27.169094 -24.013993 19.39143 86.129846 -3029.404 0 1745400 -3029.404 -3029.404 -3.9144234 -10.484887 -1.8985337 0.6401508 -3029.404 0 1745500 -3029.404 -3029.404 -1.043235 -2.21347 -2.6170678 1.7008328 -3029.404 0 1745600 -3029.404 -3029.404 0.044922768 -1.5239192 1.3954056 0.26328189 -3029.404 0 1745700 -3029.404 -3029.404 -0.12916975 -0.013403424 -0.18845791 -0.18564792 -3029.404 0 1745800 -3029.404 -3029.404 0.0022831101 -0.004771261 0.0043628804 0.007257711 -3029.404 0 1745900 -3029.404 -3029.404 1.05648e-07 -1.6052058e-06 2.0262679e-06 -1.0411811e-07 -3029.404 0 1745934 -3029.404 -3029.404 2.4605043e-07 2.0594686e-07 3.6619604e-07 1.660084e-07 -3029.404 0 Loop time of 2.37116 on 1 procs for 801 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 = -3029.38896664 -3029.40401533 -3029.40401533 Force two-norm initial, final = 10.8322 8.07348e-10 Force max component initial, final = 7.05691 3.4724e-10 Final line search alpha, max atom move = 1 3.4724e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6949 | 1.6949 | 1.6949 | 0.0 | 71.48 Neigh | 0.35976 | 0.35976 | 0.35976 | 0.0 | 15.17 Comm | 0.10776 | 0.10776 | 0.10776 | 0.0 | 4.54 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.05 Other | | 0.2072 | | | 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: 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 = 157 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 : 1745934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745934 -3029.2073 -3029.2073 1096.8235 5975.2879 -5300.2214 2615.404 -3029.2073 0 1746000 -3029.2097 -3029.2097 82.917714 -6.4068577 255.72678 -0.56677718 -3029.2097 0 1746100 -3029.2098 -3029.2098 0.81511495 2.0703207 0.47164266 -0.096618567 -3029.2098 0 1746200 -3029.2098 -3029.2098 -6.9562641 -14.2621 -8.6634528 2.0567607 -3029.2098 0 1746300 -3029.2098 -3029.2098 0.068818898 -0.010374421 0.039083765 0.17774735 -3029.2098 0 1746339 -3029.2098 -3029.2098 -0.39556957 -0.43254028 -0.38866698 -0.36550144 -3029.2098 0 Loop time of 1.35981 on 1 procs for 405 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.2073438 -3029.20975252 -3029.20975252 Force two-norm initial, final = 8.00751 0.000662218 Force max component initial, final = 5.66502 0.000410032 Final line search alpha, max atom move = 1 0.000410032 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9422 | 0.9422 | 0.9422 | 0.0 | 69.29 Neigh | 0.23453 | 0.23453 | 0.23453 | 0.0 | 17.25 Comm | 0.067372 | 0.067372 | 0.067372 | 0.0 | 4.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.1149 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746339 -3028.1541 -3028.1541 5513.514 5539.6126 -4160.346 15161.276 -3028.1541 0 1746400 -3028.2033 -3028.2033 -355.95435 450.32815 -1457.2863 -60.904884 -3028.2033 0 1746500 -3028.2045 -3028.2045 -6.0908483 16.375977 -31.067785 -3.580736 -3028.2045 0 1746600 -3028.2046 -3028.2046 3.2901368 2.3613372 7.0755333 0.43353997 -3028.2046 0 1746700 -3028.2046 -3028.2046 1.2632739 4.1695323 -1.2358576 0.85614696 -3028.2046 0 1746800 -3028.2046 -3028.2046 3.7400749 2.6357348 5.5389411 3.0455488 -3028.2046 0 1746885 -3028.2046 -3028.2046 -0.12768642 -0.15126516 -0.19106943 -0.040724669 -3028.2046 0 Loop time of 1.58814 on 1 procs for 546 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 = -3028.15412664 -3028.20455818 -3028.20455818 Force two-norm initial, final = 16.4593 0.000252497 Force max component initial, final = 14.3746 0.000181218 Final line search alpha, max atom move = 1 0.000181218 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 63.71 Neigh | 0.33592 | 0.33592 | 0.33592 | 0.0 | 21.15 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 6.88 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.06 Other | | 0.13 | | | 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: 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 = 226 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746885 -3026.3657 -3026.3657 9585.1299 4504.52 -2755.512 27006.382 -3026.3657 0 1746900 -3026.4888 -3026.4888 -5274.3271 -14152.589 -2147.398 477.00621 -3026.4888 0 1747000 -3026.5155 -3026.5155 -72.356828 -112.42659 -83.496462 -21.147432 -3026.5155 0 1747100 -3026.5157 -3026.5157 22.813631 23.39391 25.696444 19.35054 -3026.5157 0 1747200 -3026.5157 -3026.5157 -42.856699 -83.464658 -95.452062 50.346624 -3026.5157 0 1747300 -3026.5157 -3026.5157 -1.4646069 -0.87314559 -3.7404337 0.2197586 -3026.5157 0 1747400 -3026.5157 -3026.5157 0.075855882 -0.17759902 0.47858563 -0.073418967 -3026.5157 0 1747500 -3026.5157 -3026.5157 -0.049932473 -0.19126877 0.20202058 -0.16054923 -3026.5157 0 1747542 -3026.5157 -3026.5157 0.067095105 -0.0056945485 0.10854858 0.098431283 -3026.5157 0 Loop time of 2.17865 on 1 procs for 657 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 = -3026.36565268 -3026.515728 -3026.515728 Force two-norm initial, final = 27.334 0.000161488 Force max component initial, final = 25.6108 0.000102984 Final line search alpha, max atom move = 1 0.000102984 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 63.49 Neigh | 0.50433 | 0.50433 | 0.50433 | 0.0 | 23.15 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 5.22 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.05 Other | | 0.1762 | | | 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: 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 = 262 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 : 1747542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747542 -3024.166 -3024.166 12371.747 2966.7998 -1495.5872 35644.029 -3024.166 0 1747600 -3024.402 -3024.402 -1215.0259 637.0391 -2387.1928 -1894.9239 -3024.402 0 1747700 -3024.4104 -3024.4104 -54.193511 -89.073691 -46.281636 -27.225207 -3024.4104 0 1747800 -3024.4109 -3024.4109 16.508165 9.647829 -10.459274 50.335942 -3024.4109 0 1747900 -3024.4109 -3024.4109 1.4557804 -3.6378886 3.1540203 4.8512095 -3024.4109 0 1748000 -3024.4109 -3024.4109 -4.8438058 -6.4374859 -0.84682996 -7.2471017 -3024.4109 0 1748100 -3024.4109 -3024.4109 2.0454256 1.2796383 2.0026349 2.8540035 -3024.4109 0 1748200 -3024.4109 -3024.4109 -0.19867714 0.20175024 -0.22824956 -0.56953209 -3024.4109 0 1748300 -3024.4109 -3024.4109 0.13324767 0.3140782 -0.084759556 0.17042436 -3024.4109 0 1748400 -3024.4109 -3024.4109 0.10825434 0.24204581 0.13168988 -0.048972678 -3024.4109 0 1748500 -3024.4109 -3024.4109 0.0027534054 0.00088793744 0.0073029985 6.9280309e-05 -3024.4109 0 1748537 -3024.4109 -3024.4109 -0.0057081608 -0.011676033 -0.0062680047 0.0008195555 -3024.4109 0 Loop time of 2.43992 on 1 procs for 995 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 = -3024.16604364 -3024.41090548 -3024.41090548 Force two-norm initial, final = 35.5607 1.51824e-05 Force max component initial, final = 33.8149 1.10834e-05 Final line search alpha, max atom move = 1 1.10834e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6426 | 1.6426 | 1.6426 | 0.0 | 67.32 Neigh | 0.48743 | 0.48743 | 0.48743 | 0.0 | 19.98 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 4.57 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.06 Other | | 0.1967 | | | 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: 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 = 348 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748537 -3021.8673 -3021.8673 13188.364 1061.9601 -725.86386 39228.997 -3021.8673 0 1748600 -3022.149 -3022.149 -154.76127 149.50304 -252.82251 -360.96434 -3022.149 0 1748700 -3022.1578 -3022.1578 -55.864146 -165.40685 159.67852 -161.86411 -3022.1578 0 1748800 -3022.1579 -3022.1579 -27.964096 -31.672393 -17.701781 -34.518114 -3022.1579 0 1748900 -3022.1579 -3022.1579 -39.062072 -60.63184 -20.155245 -36.39913 -3022.1579 0 1749000 -3022.1579 -3022.1579 4.7401903 4.3402969 6.3476427 3.5326312 -3022.1579 0 1749100 -3022.1579 -3022.1579 -0.19577626 -0.23684287 -0.29713186 -0.053354049 -3022.1579 0 1749200 -3022.1579 -3022.1579 -0.0068561315 0.034358593 -0.0066980867 -0.048228901 -3022.1579 0 1749300 -3022.1579 -3022.1579 -0.00051433317 0.0040123344 -0.0073522479 0.001796914 -3022.1579 0 1749313 -3022.1579 -3022.1579 0.00044238615 0.01099915 -0.0051432227 -0.0045287692 -3022.1579 0 Loop time of 3.07506 on 1 procs for 776 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 = -3021.86729049 -3022.15790066 -3022.15790066 Force two-norm initial, final = 39.0058 1.2489e-05 Force max component initial, final = 37.2344 1.04469e-05 Final line search alpha, max atom move = 1 1.04469e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9603 | 1.9603 | 1.9603 | 0.0 | 63.75 Neigh | 0.53231 | 0.53231 | 0.53231 | 0.0 | 17.31 Comm | 0.24557 | 0.24557 | 0.24557 | 0.0 | 7.99 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.05 Other | | 0.3351 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749313 -3019.6725 -3019.6725 13067.307 -229.12993 -99.671032 39530.721 -3019.6725 0 1749400 -3019.9552 -3019.9552 -1025.7956 -978.65745 56.272028 -2155.0014 -3019.9552 0 1749500 -3019.9599 -3019.9599 -83.439345 -400.95735 -40.843381 191.48269 -3019.9599 0 1749600 -3019.96 -3019.96 -13.601415 -24.149625 -11.153172 -5.5014481 -3019.96 0 1749700 -3019.96 -3019.96 -1.3262559 -0.86927517 -2.5960866 -0.51340598 -3019.96 0 1749800 -3019.96 -3019.96 -0.91118995 -5.9833789 -0.45012701 3.6999361 -3019.96 0 1749900 -3019.96 -3019.96 -0.048110734 -0.48790782 0.029217897 0.31435772 -3019.96 0 1750000 -3019.96 -3019.96 -0.23520625 -0.45009895 -0.012509373 -0.24301044 -3019.96 0 1750100 -3019.96 -3019.96 -0.00023298513 -0.0076059882 -0.0038233727 0.010730405 -3019.96 0 1750200 -3019.96 -3019.96 -1.7205467e-06 -5.8189405e-07 2.4794119e-06 -7.059158e-06 -3019.96 0 1750273 -3019.96 -3019.96 -5.7834391e-08 -8.4411674e-08 -8.3075037e-08 -6.0164628e-09 -3019.96 0 Loop time of 2.78464 on 1 procs for 960 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 = -3019.67248521 -3019.95999349 -3019.95999349 Force two-norm initial, final = 39.2552 1.94906e-10 Force max component initial, final = 37.5418 8.02193e-11 Final line search alpha, max atom move = 1 8.02193e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9154 | 1.9154 | 1.9154 | 0.0 | 68.78 Neigh | 0.48369 | 0.48369 | 0.48369 | 0.0 | 17.37 Comm | 0.1134 | 0.1134 | 0.1134 | 0.0 | 4.07 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.01 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.05 Other | | 0.2702 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1750273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750273 -3017.6765 -3017.6765 12322.749 -887.42896 311.7671 37543.908 -3017.6765 0 1750300 -3017.91 -3017.91 -1592.3824 -84.322716 -2336.3742 -2356.4504 -3017.91 0 1750400 -3017.9313 -3017.9313 140.31901 472.89533 297.18869 -349.12699 -3017.9313 0 1750500 -3017.9322 -3017.9322 -13.351039 -0.96076556 -29.126 -9.9663506 -3017.9322 0 1750600 -3017.9322 -3017.9322 -11.010288 -30.087669 -5.6709385 2.7277454 -3017.9322 0 1750700 -3017.9322 -3017.9322 2.1336157 1.7489558 1.0115804 3.6403108 -3017.9322 0 1750800 -3017.9322 -3017.9322 -0.64663626 0.0070802166 -1.0984951 -0.84849394 -3017.9322 0 1750900 -3017.9322 -3017.9322 0.25535966 -0.10776833 0.30519962 0.56864768 -3017.9322 0 1751000 -3017.9322 -3017.9322 -0.020453287 -0.045104401 -0.162215 0.14595954 -3017.9322 0 1751092 -3017.9322 -3017.9322 -0.00015134958 -0.00049714658 0.00023504206 -0.00019194422 -3017.9322 0 Loop time of 2.77063 on 1 procs for 819 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 = -3017.6764749 -3017.93219264 -3017.93219264 Force two-norm initial, final = 37.2522 1.04257e-06 Force max component initial, final = 35.675 4.72709e-07 Final line search alpha, max atom move = 1 4.72709e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8623 | 1.8623 | 1.8623 | 0.0 | 67.22 Neigh | 0.53814 | 0.53814 | 0.53814 | 0.0 | 19.42 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 4.12 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.04 Other | | 0.2544 | | | 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: 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 = 245 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751092 -3015.9262 -3015.9262 11070.088 -1394.0814 450.55283 34153.791 -3015.9262 0 1751100 -3016.0687 -3016.0687 -9266.0746 -10517.051 -16709.876 -571.29672 -3016.0687 0 1751200 -3016.1338 -3016.1338 -1413.0891 -890.86767 -1284.5692 -2063.8304 -3016.1338 0 1751300 -3016.1346 -3016.1346 -34.346463 27.537123 -107.55792 -23.018594 -3016.1346 0 1751400 -3016.1347 -3016.1347 22.872179 38.390434 14.147967 16.078137 -3016.1347 0 1751500 -3016.1347 -3016.1347 6.0560671 7.9933425 6.0525473 4.1223114 -3016.1347 0 1751600 -3016.1347 -3016.1347 0.32211626 1.2714173 -1.117696 0.81262754 -3016.1347 0 1751700 -3016.1347 -3016.1347 -0.032607448 0.34135095 -0.062233787 -0.3769395 -3016.1347 0 1751800 -3016.1347 -3016.1347 0.061101666 0.23075692 -1.9242521 1.8768002 -3016.1347 0 1751900 -3016.1347 -3016.1347 0.052914451 0.081885323 0.030359517 0.046498513 -3016.1347 0 1752000 -3016.1347 -3016.1347 0.0018353888 0.0061093125 0.0013693006 -0.0019724468 -3016.1347 0 1752100 -3016.1347 -3016.1347 5.0063371e-06 3.7338814e-06 -4.9464582e-06 1.6231588e-05 -3016.1347 0 1752200 -3016.1347 -3016.1347 -4.8392207e-07 4.3293108e-07 -1.0468635e-06 -8.3783376e-07 -3016.1347 0 1752221 -3016.1347 -3016.1347 7.6179396e-08 7.5540542e-08 2.8133158e-08 1.2486449e-07 -3016.1347 0 Loop time of 2.32085 on 1 procs for 1129 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 = -3015.92615188 -3016.13468493 -3016.13468493 Force two-norm initial, final = 33.8665 4.11782e-10 Force max component initial, final = 32.4717 1.18713e-10 Final line search alpha, max atom move = 1 1.18713e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7164 | 1.7164 | 1.7164 | 0.0 | 73.96 Neigh | 0.29902 | 0.29902 | 0.29902 | 0.0 | 12.88 Comm | 0.089095 | 0.089095 | 0.089095 | 0.0 | 3.84 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.07 Other | | 0.2143 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 269 Dangerous builds = 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 : 1752221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752221 -3014.4329 -3014.4329 9353.7712 -1817.5612 406.45209 29472.423 -3014.4329 0 1752300 -3014.5891 -3014.5891 -497.81894 -417.79083 -340.39346 -735.27253 -3014.5891 0 1752400 -3014.5909 -3014.5909 -298.4765 15.751016 -111.07949 -800.10102 -3014.5909 0 1752500 -3014.5909 -3014.5909 10.625016 20.011406 5.626696 6.2369451 -3014.5909 0 1752600 -3014.591 -3014.591 20.255231 18.573322 33.556121 8.6362506 -3014.591 0 1752700 -3014.591 -3014.591 -0.66137405 4.1409292 0.75559615 -6.8806475 -3014.591 0 1752800 -3014.591 -3014.591 -0.063943605 -0.037651703 -0.088753911 -0.065425202 -3014.591 0 1752900 -3014.591 -3014.591 0.00052664084 0.00045915202 0.00050358948 0.000617181 -3014.591 0 1753000 -3014.591 -3014.591 -2.2544283e-07 -2.2568398e-07 1.4361273e-06 -1.8867718e-06 -3014.591 0 1753059 -3014.591 -3014.591 7.8441334e-08 -3.8959534e-07 2.6380549e-07 3.6111385e-07 -3014.591 0 Loop time of 2.39476 on 1 procs for 838 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 = -3014.43287023 -3014.59095779 -3014.59095779 Force two-norm initial, final = 29.257 5.80418e-10 Force max component initial, final = 28.0355 3.70795e-10 Final line search alpha, max atom move = 1 3.70795e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6645 | 1.6645 | 1.6645 | 0.0 | 69.50 Neigh | 0.40575 | 0.40575 | 0.40575 | 0.0 | 16.94 Comm | 0.090476 | 0.090476 | 0.090476 | 0.0 | 3.78 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.02 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.06 Other | | 0.2323 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 270 Dangerous builds = 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 : 1753059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753059 -3013.1881 -3013.1881 7819.0399 -1808.2525 415.34417 24850.028 -3013.1881 0 1753100 -3013.296 -3013.296 -1598.1334 -3337.8027 -1096.9341 -359.66322 -3013.296 0 1753200 -3013.301 -3013.301 -95.784104 -42.852106 -123.47493 -121.02528 -3013.301 0 1753300 -3013.3011 -3013.3011 8.0335844 1.1041894 47.00589 -24.009327 -3013.3011 0 1753400 -3013.3011 -3013.3011 4.7560533 14.528673 -1.6331824 1.3726697 -3013.3011 0 1753500 -3013.3011 -3013.3011 0.27810101 2.1366099 2.4041467 -3.7064536 -3013.3011 0 1753600 -3013.3011 -3013.3011 0.66624636 1.0637179 1.9981025 -1.0630813 -3013.3011 0 1753700 -3013.3011 -3013.3011 0.38612927 -0.3898512 0.18617701 1.362062 -3013.3011 0 1753800 -3013.3011 -3013.3011 -0.25140413 -0.49611572 -0.62558958 0.36749292 -3013.3011 0 1753900 -3013.3011 -3013.3011 -0.0027861473 -0.0020507117 -0.0048698007 -0.0014379295 -3013.3011 0 1754000 -3013.3011 -3013.3011 -7.1661882e-05 -5.6275709e-05 1.0629728e-05 -0.00016933966 -3013.3011 0 1754100 -3013.3011 -3013.3011 -1.4746838e-05 -4.5162682e-05 -3.4598697e-06 4.3820375e-06 -3013.3011 0 1754158 -3013.3011 -3013.3011 -1.007737e-05 -1.009707e-05 -1.1159358e-05 -8.9756813e-06 -3013.3011 0 Loop time of 2.93781 on 1 procs for 1099 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 = -3013.18809013 -3013.30113235 -3013.30113235 Force two-norm initial, final = 24.6759 1.6721e-08 Force max component initial, final = 23.6494 1.06239e-08 Final line search alpha, max atom move = 1 1.06239e-08 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1835 | 2.1835 | 2.1835 | 0.0 | 74.32 Neigh | 0.38976 | 0.38976 | 0.38976 | 0.0 | 13.27 Comm | 0.15039 | 0.15039 | 0.15039 | 0.0 | 5.12 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.02 Modify | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.06 Other | | 0.2118 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1754158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754158 -3012.1814 -3012.1814 6348.4719 -1581.0997 390.50892 20236.006 -3012.1814 0 1754200 -3012.2535 -3012.2535 -418.18368 -852.10482 -658.5113 256.06508 -3012.2535 0 1754300 -3012.257 -3012.257 20.783846 14.066543 24.020954 24.264041 -3012.257 0 1754400 -3012.2571 -3012.2571 46.131969 42.904499 8.4495096 87.041899 -3012.2571 0 1754500 -3012.2571 -3012.2571 11.614107 5.0130445 23.105626 6.7236523 -3012.2571 0 1754600 -3012.2571 -3012.2571 -0.49292501 -0.65966503 -0.72785523 -0.091254769 -3012.2571 0 1754700 -3012.2571 -3012.2571 -0.11407147 0.041409219 -0.30521495 -0.07840869 -3012.2571 0 1754800 -3012.2571 -3012.2571 0.041249782 0.027620197 0.069414263 0.026714886 -3012.2571 0 1754900 -3012.2571 -3012.2571 4.7497298e-06 -0.00045150219 -0.00030664895 0.00077240033 -3012.2571 0 1754961 -3012.2571 -3012.2571 2.2360211e-07 1.2639714e-07 2.4941556e-07 2.9499363e-07 -3012.2571 0 Loop time of 1.66796 on 1 procs for 803 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 = -3012.18138085 -3012.25706493 -3012.25706493 Force two-norm initial, final = 20.0939 4.67286e-10 Force max component initial, final = 19.2659 2.80852e-10 Final line search alpha, max atom move = 1 2.80852e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1499 | 1.1499 | 1.1499 | 0.0 | 68.94 Neigh | 0.25081 | 0.25081 | 0.25081 | 0.0 | 15.04 Comm | 0.068352 | 0.068352 | 0.068352 | 0.0 | 4.10 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.08 Other | | 0.1973 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1754961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754961 -3011.4044 -3011.4044 4702.5301 -1590.3774 220.17467 15477.793 -3011.4044 0 1755000 -3011.4467 -3011.4467 -28.696182 -252.45059 144.18167 22.180377 -3011.4467 0 1755100 -3011.4498 -3011.4498 -91.006961 -69.105099 -310.27876 106.36297 -3011.4498 0 1755200 -3011.4498 -3011.4498 28.514323 68.459244 -3.6616313 20.745356 -3011.4498 0 1755300 -3011.4499 -3011.4499 -7.7135615 -19.896852 7.5447051 -10.788538 -3011.4499 0 1755400 -3011.4499 -3011.4499 2.388584 5.5973986 -1.141143 2.7094962 -3011.4499 0 1755500 -3011.4499 -3011.4499 -0.86918527 -2.260676 0.15378813 -0.50066792 -3011.4499 0 1755600 -3011.4499 -3011.4499 -0.39367885 -0.58031226 -0.21974629 -0.38097799 -3011.4499 0 1755700 -3011.4499 -3011.4499 -2.180781e-05 -0.00033652106 4.8688416e-05 0.00022240921 -3011.4499 0 1755706 -3011.4499 -3011.4499 0.00040211346 0.0003321412 0.00029999128 0.0005742079 -3011.4499 0 Loop time of 1.84757 on 1 procs for 745 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 = -3011.40436741 -3011.4498526 -3011.4498526 Force two-norm initial, final = 15.4067 9.03067e-07 Force max component initial, final = 14.7406 5.46859e-07 Final line search alpha, max atom move = 1 5.46859e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.398 | 1.398 | 1.398 | 0.0 | 75.67 Neigh | 0.22632 | 0.22632 | 0.22632 | 0.0 | 12.25 Comm | 0.073487 | 0.073487 | 0.073487 | 0.0 | 3.98 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.06 Other | | 0.1483 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 204 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755706 -3010.846 -3010.846 3512.5169 -944.50165 237.3034 11244.749 -3010.846 0 1755800 -3010.8696 -3010.8696 22.777521 50.148284 29.145183 -10.960905 -3010.8696 0 1755900 -3010.87 -3010.87 13.791738 22.081465 17.656979 1.6367694 -3010.87 0 1756000 -3010.87 -3010.87 8.0644145 6.6513162 13.248338 4.293589 -3010.87 0 1756100 -3010.87 -3010.87 -0.18156632 0.069420761 0.097090124 -0.71120986 -3010.87 0 1756200 -3010.87 -3010.87 -0.19886789 -0.25912127 -0.45092388 0.11344146 -3010.87 0 1756300 -3010.87 -3010.87 -0.11791254 -0.39421983 0.36436672 -0.32388451 -3010.87 0 1756400 -3010.87 -3010.87 -0.4273503 -0.13705381 -1.0627635 -0.082233566 -3010.87 0 1756468 -3010.87 -3010.87 -0.0039692599 -0.015235851 0.028828527 -0.025500456 -3010.87 0 Loop time of 2.90651 on 1 procs for 762 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 = -3010.84597555 -3010.87000659 -3010.87000659 Force two-norm initial, final = 11.166 0.000113513 Force max component initial, final = 10.7119 2.74672e-05 Final line search alpha, max atom move = 1 2.74672e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0297 | 2.0297 | 2.0297 | 0.0 | 69.83 Neigh | 0.47487 | 0.47487 | 0.47487 | 0.0 | 16.34 Comm | 0.15577 | 0.15577 | 0.15577 | 0.0 | 5.36 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.04 Other | | 0.2447 | | | 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: 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 = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756468 -3010.499 -3010.499 2153.3005 -701.24663 201.85179 6959.2962 -3010.499 0 1756500 -3010.5076 -3010.5076 -381.33009 -610.49803 -299.558 -233.93425 -3010.5076 0 1756600 -3010.5083 -3010.5083 -42.024316 -71.68615 10.432192 -64.81899 -3010.5083 0 1756700 -3010.5083 -3010.5083 -23.62475 -34.837368 -19.692289 -16.344595 -3010.5083 0 1756800 -3010.5083 -3010.5083 4.8913288 2.9941946 6.2412165 5.4385754 -3010.5083 0 1756888 -3010.5083 -3010.5083 0.020619095 0.043302703 0.027832658 -0.0092780771 -3010.5083 0 Loop time of 1.73392 on 1 procs for 420 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 = -3010.49897856 -3010.50833144 -3010.50833144 Force two-norm initial, final = 6.92059 0.000237335 Force max component initial, final = 6.6308 4.12641e-05 Final line search alpha, max atom move = 1 4.12641e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 67.03 Neigh | 0.40783 | 0.40783 | 0.40783 | 0.0 | 23.52 Comm | 0.039876 | 0.039876 | 0.039876 | 0.0 | 2.30 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.04 Other | | 0.1233 | | | 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: 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 = 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 : 1756888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756888 -3010.3593 -3010.3593 844.37867 -220.38276 16.163826 2737.355 -3010.3593 0 1756900 -3010.3605 -3010.3605 3.6352268 -14.640479 84.479268 -58.933109 -3010.3605 0 1757000 -3010.3608 -3010.3608 -74.183999 -28.350148 -49.886083 -144.31577 -3010.3608 0 1757100 -3010.3608 -3010.3608 -0.57664205 -0.58948273 -1.1000813 -0.04036213 -3010.3608 0 1757200 -3010.3608 -3010.3608 -0.81611812 -1.1375886 -1.3565557 0.045789981 -3010.3608 0 1757300 -3010.3608 -3010.3608 -0.098266341 -0.26347108 -0.1361029 0.10477496 -3010.3608 0 1757370 -3010.3608 -3010.3608 0.0096217203 0.014206122 0.030676416 -0.016017377 -3010.3608 0 Loop time of 0.882343 on 1 procs for 482 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 = -3010.35926675 -3010.36080511 -3010.36080511 Force two-norm initial, final = 2.72177 4.55041e-05 Force max component initial, final = 2.60846 2.92332e-05 Final line search alpha, max atom move = 1 2.92332e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65072 | 0.65072 | 0.65072 | 0.0 | 73.75 Neigh | 0.10482 | 0.10482 | 0.10482 | 0.0 | 11.88 Comm | 0.048372 | 0.048372 | 0.048372 | 0.0 | 5.48 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.08 Other | | 0.07756 | | | 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: 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 = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757370 -3010.4259 -3010.4259 -245.49202 309.80706 41.353469 -1087.6366 -3010.4259 0 1757400 -3010.4262 -3010.4262 39.95407 -38.380913 68.630998 89.612125 -3010.4262 0 1757500 -3010.4262 -3010.4262 -0.088875934 0.53285112 -5.0535499 4.2540709 -3010.4262 0 1757600 -3010.4262 -3010.4262 -0.63812298 -1.9158898 1.1019849 -1.1004641 -3010.4262 0 1757700 -3010.4262 -3010.4262 -0.021026187 0.23429224 0.34917268 -0.64654348 -3010.4262 0 1757800 -3010.4262 -3010.4262 -0.081643197 -0.21848897 -0.00064185424 -0.025798766 -3010.4262 0 1757843 -3010.4262 -3010.4262 0.025925016 0.017344054 0.023179002 0.03725199 -3010.4262 0 Loop time of 1.63124 on 1 procs for 473 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 = -3010.425935 -3010.42619941 -3010.42619941 Force two-norm initial, final = 1.12241 6.17292e-05 Force max component initial, final = 1.03647 3.54997e-05 Final line search alpha, max atom move = 1 3.54997e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2326 | 1.2326 | 1.2326 | 0.0 | 75.56 Neigh | 0.2057 | 0.2057 | 0.2057 | 0.0 | 12.61 Comm | 0.055258 | 0.055258 | 0.055258 | 0.0 | 3.39 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.05 Other | | 0.1367 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757843 -3010.698 -3010.698 -1610.4075 398.85906 -107.43687 -5122.6446 -3010.698 0 1757900 -3010.7033 -3010.7033 455.58315 214.51432 704.13439 448.10073 -3010.7033 0 1758000 -3010.7034 -3010.7034 10.041732 6.6395644 10.136881 13.348751 -3010.7034 0 1758100 -3010.7034 -3010.7034 2.3796012 6.4382578 2.1251293 -1.4245834 -3010.7034 0 1758200 -3010.7034 -3010.7034 -9.5592456 -0.74583465 -10.696891 -17.235011 -3010.7034 0 1758300 -3010.7034 -3010.7034 -1.137504 -1.775079 -0.55223559 -1.0851975 -3010.7034 0 1758400 -3010.7034 -3010.7034 -7.219836e-05 -0.00025403072 -0.00033268316 0.00037011881 -3010.7034 0 1758500 -3010.7034 -3010.7034 -4.5881484e-05 -5.9158659e-05 -3.9283085e-05 -3.9202708e-05 -3010.7034 0 1758532 -3010.7034 -3010.7034 -1.6534091e-07 -9.438336e-08 -2.5572708e-07 -1.459123e-07 -3010.7034 0 Loop time of 2.61236 on 1 procs for 689 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 = -3010.69802549 -3010.70336699 -3010.70336699 Force two-norm initial, final = 5.08288 8.69547e-10 Force max component initial, final = 4.88159 2.43673e-10 Final line search alpha, max atom move = 1 2.43673e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9533 | 1.9533 | 1.9533 | 0.0 | 74.77 Neigh | 0.30562 | 0.30562 | 0.30562 | 0.0 | 11.70 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 4.60 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.05 Other | | 0.2318 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 159 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 : 1758532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758532 -3011.1795 -3011.1795 -2725.85 915.54424 -184.73796 -8908.3563 -3011.1795 0 1758600 -3011.1955 -3011.1955 -243.46125 564.52627 -251.07216 -1043.8379 -3011.1955 0 1758700 -3011.1961 -3011.1961 -65.133643 11.06826 -141.30383 -65.165361 -3011.1961 0 1758800 -3011.1961 -3011.1961 -28.254924 -9.1349133 -55.581724 -20.048134 -3011.1961 0 1758900 -3011.1961 -3011.1961 2.6794444 4.3740818 3.9805087 -0.31625741 -3011.1961 0 1759000 -3011.1961 -3011.1961 0.29563275 1.4359692 -0.59468883 0.045617913 -3011.1961 0 1759100 -3011.1961 -3011.1961 0.023020634 0.062856311 0.00059422549 0.005611366 -3011.1961 0 1759200 -3011.1961 -3011.1961 0.00058080433 -0.00042879696 0.0012411063 0.00093010362 -3011.1961 0 1759300 -3011.1961 -3011.1961 -1.7882784e-06 -1.7787783e-06 -1.9017643e-06 -1.6842927e-06 -3011.1961 0 1759389 -3011.1961 -3011.1961 2.8700729e-07 -2.683926e-07 1.1561239e-06 -2.6709377e-08 -3011.1961 0 Loop time of 3.1302 on 1 procs for 857 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 = -3011.1795352 -3011.19608403 -3011.19608403 Force two-norm initial, final = 8.86036 1.14132e-09 Force max component initial, final = 8.48836 1.10146e-09 Final line search alpha, max atom move = 1 1.10146e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1872 | 2.1872 | 2.1872 | 0.0 | 69.87 Neigh | 0.49461 | 0.49461 | 0.49461 | 0.0 | 15.80 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 5.55 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.04 Other | | 0.2732 | | | 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: 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 = 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 : 1759389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759389 -3011.8777 -3011.8777 -3987.8147 1004.0617 -261.6048 -12705.901 -3011.8777 0 1759400 -3011.9048 -3011.9048 -600.52059 -3389.4518 -940.6689 2528.5589 -3011.9048 0 1759500 -3011.9118 -3011.9118 -291.19696 -310.87014 -168.7162 -394.00454 -3011.9118 0 1759600 -3011.912 -3011.912 -3.042966 -0.99566791 -13.351725 5.2184948 -3011.912 0 1759700 -3011.912 -3011.912 -2.9558875 3.0560133 -10.7613 -1.1623756 -3011.912 0 1759800 -3011.912 -3011.912 -0.076548654 -0.07079091 -0.10467266 -0.054182396 -3011.912 0 1759846 -3011.912 -3011.912 -0.017002105 0.070747291 -0.041586756 -0.080166851 -3011.912 0 Loop time of 1.7884 on 1 procs for 457 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 = -3011.87773601 -3011.91196832 -3011.91196832 Force two-norm initial, final = 12.6113 0.000111891 Force max component initial, final = 12.1049 7.63747e-05 Final line search alpha, max atom move = 1 7.63747e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2457 | 1.2457 | 1.2457 | 0.0 | 69.65 Neigh | 0.30361 | 0.30361 | 0.30361 | 0.0 | 16.98 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 5.70 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.1363 | | | 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: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 154 Dangerous builds = 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 : 1759846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759846 -3012.801 -3012.801 -5193.6424 1240.0157 -397.65369 -16423.289 -3012.801 0 1759900 -3012.857 -3012.857 118.47218 -266.81158 -8.34638 630.57449 -3012.857 0 1760000 -3012.8593 -3012.8593 12.949121 13.486355 4.1327329 21.228274 -3012.8593 0 1760100 -3012.8593 -3012.8593 8.2093353 -2.9410776 36.46788 -8.8987969 -3012.8593 0 1760200 -3012.8593 -3012.8593 -1.7641308 2.5026624 2.5506813 -10.345736 -3012.8593 0 1760300 -3012.8593 -3012.8593 2.8110871 1.3541558 4.100042 2.9790635 -3012.8593 0 1760400 -3012.8593 -3012.8593 -0.077570113 -0.39584617 -0.62428913 0.78742496 -3012.8593 0 1760500 -3012.8593 -3012.8593 -0.091189691 0.028150154 -0.24031328 -0.061405948 -3012.8593 0 1760600 -3012.8593 -3012.8593 -0.0016550442 0.0032600321 0.0010609011 -0.0092860659 -3012.8593 0 1760700 -3012.8593 -3012.8593 -5.778121e-05 -3.1754837e-05 -0.00045817314 0.00031658434 -3012.8593 0 1760757 -3012.8593 -3012.8593 -3.7678884e-07 1.3251114e-06 -2.8640239e-06 4.08546e-07 -3012.8593 0 Loop time of 3.20315 on 1 procs for 911 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 = -3012.80099865 -3012.85929964 -3012.85929964 Force two-norm initial, final = 16.2993 3.23569e-09 Force max component initial, final = 15.6428 2.72718e-09 Final line search alpha, max atom move = 1 2.72718e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3896 | 2.3896 | 2.3896 | 0.0 | 74.60 Neigh | 0.46579 | 0.46579 | 0.46579 | 0.0 | 14.54 Comm | 0.10942 | 0.10942 | 0.10942 | 0.0 | 3.42 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.04 Other | | 0.2367 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 212 Dangerous builds = 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 : 1760757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760757 -3013.961 -3013.961 -6167.1234 1496.9847 -163.58476 -19834.77 -3013.961 0 1760800 -3014.0427 -3014.0427 304.35906 -582.67237 520.10828 975.64129 -3014.0427 0 1760900 -3014.0487 -3014.0487 -83.100565 -138.57393 -5.2344567 -105.49331 -3014.0487 0 1761000 -3014.0489 -3014.0489 35.573836 36.808993 75.069365 -5.1568495 -3014.0489 0 1761100 -3014.0489 -3014.0489 6.7970289 13.041567 16.883684 -9.5341651 -3014.0489 0 1761200 -3014.0489 -3014.0489 1.7698522 1.3922364 7.1917297 -3.2744095 -3014.0489 0 1761300 -3014.0489 -3014.0489 -0.076557373 -0.13615737 -0.22744554 0.13393078 -3014.0489 0 1761400 -3014.0489 -3014.0489 0.021286929 0.020015519 0.065163783 -0.021318516 -3014.0489 0 1761467 -3014.0489 -3014.0489 -0.030399967 -0.033257031 -0.029922103 -0.028020767 -3014.0489 0 Loop time of 2.80558 on 1 procs for 710 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 = -3013.96098967 -3014.04893644 -3014.04893644 Force two-norm initial, final = 19.6966 5.32076e-05 Force max component initial, final = 18.8864 3.16541e-05 Final line search alpha, max atom move = 1 3.16541e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6963 | 1.6963 | 1.6963 | 0.0 | 60.46 Neigh | 0.71665 | 0.71665 | 0.71665 | 0.0 | 25.54 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 6.27 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.04 Other | | 0.2152 | | | 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: 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 = 256 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 : 1761467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761467 -3015.3658 -3015.3658 -7431.6116 1379.0397 -268.91788 -23404.957 -3015.3658 0 1761500 -3015.4788 -3015.4788 -324.25132 -401.55265 -621.35276 50.151462 -3015.4788 0 1761600 -3015.4897 -3015.4897 -31.98579 -32.151533 1.9730193 -65.778857 -3015.4897 0 1761700 -3015.49 -3015.49 -15.071158 -19.857173 -35.592683 10.236382 -3015.49 0 1761800 -3015.49 -3015.49 -3.9370169 -4.8630216 -2.9306578 -4.0173713 -3015.49 0 1761900 -3015.49 -3015.49 5.0598654 -5.4587298 16.120176 4.5181497 -3015.49 0 1762000 -3015.49 -3015.49 -1.4680381 -1.9387966 -2.318718 -0.14659967 -3015.49 0 1762100 -3015.49 -3015.49 -0.00018037098 -0.0089681544 0.0033280842 0.0050989572 -3015.49 0 1762147 -3015.49 -3015.49 -1.9065309e-05 -0.0037371898 0.0040025224 -0.00032252855 -3015.49 0 Loop time of 2.69593 on 1 procs for 680 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.36583758 -3015.49004983 -3015.49004983 Force two-norm initial, final = 23.2171 6.12513e-06 Force max component initial, final = 22.2778 3.80828e-06 Final line search alpha, max atom move = 1 3.80828e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8279 | 1.8279 | 1.8279 | 0.0 | 67.80 Neigh | 0.58799 | 0.58799 | 0.58799 | 0.0 | 21.81 Comm | 0.089785 | 0.089785 | 0.089785 | 0.0 | 3.33 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.04 Other | | 0.189 | | | 7.01 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: 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 = 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 : 1762147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762147 -3017.0195 -3017.0195 -8648.242 1162.86 -438.61452 -26668.972 -3017.0195 0 1762200 -3017.1776 -3017.1776 -1577.9869 -2342.3572 676.43468 -3068.0383 -3017.1776 0 1762300 -3017.1839 -3017.1839 78.711584 -5.9099492 47.432087 194.61261 -3017.1839 0 1762400 -3017.1842 -3017.1842 -28.771543 -61.4858 11.906304 -36.735132 -3017.1842 0 1762500 -3017.1842 -3017.1842 0.55283388 18.178844 -10.690545 -5.8297977 -3017.1842 0 1762600 -3017.1842 -3017.1842 1.5297783 1.7839253 -0.92095572 3.7263654 -3017.1842 0 1762700 -3017.1842 -3017.1842 1.4638521 2.7422269 -0.38136029 2.0306897 -3017.1842 0 1762800 -3017.1842 -3017.1842 -0.74788662 1.6882286 -2.7209429 -1.2109456 -3017.1842 0 1762900 -3017.1842 -3017.1842 -0.12945073 0.11575877 -0.5514463 0.047335325 -3017.1842 0 1763000 -3017.1842 -3017.1842 -0.0086367514 0.013736832 -0.078728306 0.03908122 -3017.1842 0 1763023 -3017.1842 -3017.1842 0.0064311541 -0.029617064 0.10984602 -0.060935499 -3017.1842 0 Loop time of 3.3454 on 1 procs for 876 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 = -3017.01950889 -3017.18418727 -3017.18418727 Force two-norm initial, final = 26.4441 0.000125535 Force max component initial, final = 25.3736 0.000104465 Final line search alpha, max atom move = 1 0.000104465 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2498 | 2.2498 | 2.2498 | 0.0 | 67.25 Neigh | 0.61811 | 0.61811 | 0.61811 | 0.0 | 18.48 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 3.85 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.04 Other | | 0.3469 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1763023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763023 -3018.9147 -3018.9147 -9785.59 817.68664 -419.60043 -29754.856 -3018.9147 0 1763100 -3019.1156 -3019.1156 1298.8429 1779.2458 588.10634 1529.1766 -3019.1156 0 1763200 -3019.1212 -3019.1212 -30.177327 -41.585475 -36.154239 -12.792269 -3019.1212 0 1763300 -3019.1213 -3019.1213 -6.2633123 13.320193 -33.697554 1.5874242 -3019.1213 0 1763400 -3019.1213 -3019.1213 1.4304031 -31.671271 7.4293627 28.533117 -3019.1213 0 1763500 -3019.1213 -3019.1213 -1.8009952 -4.7291602 0.25268737 -0.9265126 -3019.1213 0 1763553 -3019.1213 -3019.1213 -0.44089075 -0.62052266 0.2123117 -0.9144613 -3019.1213 0 Loop time of 2.193 on 1 procs for 530 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 = -3018.91468252 -3019.12130495 -3019.12130495 Force two-norm initial, final = 29.4772 0.00141486 Force max component initial, final = 28.2956 0.000869639 Final line search alpha, max atom move = 1 0.000869639 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3321 | 1.3321 | 1.3321 | 0.0 | 60.74 Neigh | 0.58539 | 0.58539 | 0.58539 | 0.0 | 26.69 Comm | 0.13957 | 0.13957 | 0.13957 | 0.0 | 6.36 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.03 Other | | 0.135 | | | 6.15 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: 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 = 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 : 1763553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763553 -3021.0202 -3021.0202 -10400.138 368.08781 -117.6416 -31450.86 -3021.0202 0 1763600 -3021.2485 -3021.2485 304.70026 -505.31625 767.69332 651.72373 -3021.2485 0 1763700 -3021.2587 -3021.2587 -263.34095 -151.8566 -92.137733 -546.02851 -3021.2587 0 1763800 -3021.2589 -3021.2589 -2.7827429 -16.877964 -7.4884649 16.0182 -3021.2589 0 1763900 -3021.2589 -3021.2589 -10.076106 2.9719474 -13.933034 -19.26723 -3021.2589 0 1764000 -3021.2589 -3021.2589 -6.3528289 -6.8717509 -10.156759 -2.0299766 -3021.2589 0 1764100 -3021.2589 -3021.2589 -0.63113915 -0.39496758 -0.39541558 -1.1030343 -3021.2589 0 1764200 -3021.2589 -3021.2589 -0.016177214 -0.012493456 -0.018394254 -0.017643932 -3021.2589 0 1764300 -3021.2589 -3021.2589 -0.0067502423 -0.007005287 -0.005792257 -0.0074531828 -3021.2589 0 1764400 -3021.2589 -3021.2589 -6.2927906e-07 -2.2101173e-06 1.0867097e-06 -7.6442954e-07 -3021.2589 0 1764423 -3021.2589 -3021.2589 1.234577e-07 1.849763e-07 1.8066601e-07 4.730776e-09 -3021.2589 0 Loop time of 3.27073 on 1 procs for 870 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 = -3021.02018113 -3021.25887205 -3021.25887205 Force two-norm initial, final = 31.1841 8.51202e-10 Force max component initial, final = 29.892 1.75689e-10 Final line search alpha, max atom move = 1 1.75689e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.332 | 2.332 | 2.332 | 0.0 | 71.30 Neigh | 0.54882 | 0.54882 | 0.54882 | 0.0 | 16.78 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 4.32 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Other | | 0.2471 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 302 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 : 1764423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764423 -3023.2501 -3023.2501 -10740.55 -567.13508 279.27429 -31933.791 -3023.2501 0 1764500 -3023.4982 -3023.4982 -170.90121 -10.03341 -217.19972 -285.47051 -3023.4982 0 1764600 -3023.5024 -3023.5024 -30.783588 -142.8493 -82.770073 133.26861 -3023.5024 0 1764700 -3023.5024 -3023.5024 -22.087003 89.451184 -60.113936 -95.598258 -3023.5024 0 1764800 -3023.5024 -3023.5024 5.7278268 23.047687 -17.626381 11.762175 -3023.5024 0 1764900 -3023.5024 -3023.5024 1.2111569 2.6639436 -1.9447233 2.9142504 -3023.5024 0 1765000 -3023.5024 -3023.5024 -0.79822356 -0.35440265 -0.89143215 -1.1488359 -3023.5024 0 1765100 -3023.5024 -3023.5024 -0.076902082 0.055924772 -0.16029018 -0.12634084 -3023.5024 0 1765200 -3023.5024 -3023.5024 0.00026381705 0.00028897451 0.00027081098 0.00023166566 -3023.5024 0 1765300 -3023.5024 -3023.5024 -2.677545e-07 3.157975e-07 -1.2729309e-06 1.5386986e-07 -3023.5024 0 1765327 -3023.5024 -3023.5024 3.6786182e-08 3.4200812e-10 6.6088847e-08 4.3927692e-08 -3023.5024 0 Loop time of 3.2371 on 1 procs for 904 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 = -3023.25005958 -3023.50244781 -3023.50244781 Force two-norm initial, final = 31.698 1.55266e-10 Force max component initial, final = 30.3338 6.27452e-11 Final line search alpha, max atom move = 1 6.27452e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3767 | 2.3767 | 2.3767 | 0.0 | 73.42 Neigh | 0.45008 | 0.45008 | 0.45008 | 0.0 | 13.90 Comm | 0.097779 | 0.097779 | 0.097779 | 0.0 | 3.02 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.04 Other | | 0.311 | | | 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: 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 = 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 : 1765327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765327 -3025.454 -3025.454 -10506.896 -1825.3025 806.43585 -30501.822 -3025.454 0 1765400 -3025.6809 -3025.6809 408.01231 458.38277 454.27776 311.37641 -3025.6809 0 1765500 -3025.6865 -3025.6865 24.216187 -30.167315 27.208952 75.606923 -3025.6865 0 1765600 -3025.6866 -3025.6866 -13.524532 -26.803809 -7.3826986 -6.3870876 -3025.6866 0 1765700 -3025.6866 -3025.6866 -3.3698257 -17.047075 -15.404554 22.342153 -3025.6866 0 1765800 -3025.6866 -3025.6866 1.1760399 1.9984837 -0.4311253 1.9607614 -3025.6866 0 1765900 -3025.6866 -3025.6866 -0.85971869 -0.47933818 -1.2993889 -0.80042902 -3025.6866 0 1766000 -3025.6866 -3025.6866 -0.085873569 -0.26292104 0.1222192 -0.11691886 -3025.6866 0 1766100 -3025.6866 -3025.6866 -2.9315248e-06 1.3519405e-05 1.8396922e-05 -4.0710901e-05 -3025.6866 0 1766113 -3025.6866 -3025.6866 9.8507729e-06 7.018709e-05 -1.669994e-05 -2.3934832e-05 -3025.6866 0 Loop time of 2.95656 on 1 procs for 786 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 = -3025.45401423 -3025.68658069 -3025.68658069 Force two-norm initial, final = 30.347 7.94379e-08 Force max component initial, final = 28.9573 6.65907e-08 Final line search alpha, max atom move = 1 6.65907e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9457 | 1.9457 | 1.9457 | 0.0 | 65.81 Neigh | 0.64825 | 0.64825 | 0.64825 | 0.0 | 21.93 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 4.00 Output | 0.025605 | 0.025605 | 0.025605 | 0.0 | 0.87 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Other | | 0.2176 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 275 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 : 1766113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766113 -3027.398 -3027.398 -9185.6607 -3233.681 1809.7728 -26133.074 -3027.398 0 1766200 -3027.5647 -3027.5647 -498.61563 2052.4135 -2341.5161 -1206.7444 -3027.5647 0 1766300 -3027.5672 -3027.5672 -305.93837 -222.58316 -52.600702 -642.63124 -3027.5672 0 1766400 -3027.5672 -3027.5672 -10.020986 8.0987613 -17.526669 -20.63505 -3027.5672 0 1766500 -3027.5672 -3027.5672 20.432071 27.695554 41.935355 -8.3346963 -3027.5672 0 1766600 -3027.5672 -3027.5672 4.1249911 -3.3585223 -1.6587658 17.392261 -3027.5672 0 1766700 -3027.5672 -3027.5672 0.06861503 -0.36325638 0.24381787 0.3252836 -3027.5672 0 1766800 -3027.5672 -3027.5672 0.00011733582 0.00015802287 0.00012779905 6.6185538e-05 -3027.5672 0 1766900 -3027.5672 -3027.5672 1.5251996e-07 3.4184759e-06 -2.788588e-06 -1.7232799e-07 -3027.5672 0 1767000 -3027.5672 -3027.5672 -1.7984344e-08 -1.5740536e-07 -4.3220339e-08 1.4667267e-07 -3027.5672 0 1767042 -3027.5672 -3027.5672 4.2936631e-08 3.4819511e-08 -9.0026195e-08 1.8401658e-07 -3027.5672 0 Loop time of 2.88116 on 1 procs for 929 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 = -3027.39804908 -3027.56724849 -3027.56724849 Force two-norm initial, final = 26.1948 2.17204e-10 Force max component initial, final = 24.7967 1.74623e-10 Final line search alpha, max atom move = 1 1.74623e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9929 | 1.9929 | 1.9929 | 0.0 | 69.17 Neigh | 0.49413 | 0.49413 | 0.49413 | 0.0 | 17.15 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 4.17 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.02 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.05 Other | | 0.272 | | | 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: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 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 : 1767042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767042 -3028.7812 -3028.7812 -6402.4556 -4516.8328 3179.6581 -17870.192 -3028.7812 0 1767100 -3028.8581 -3028.8581 -264.37211 -458.18943 -20.140313 -314.78658 -3028.8581 0 1767200 -3028.8603 -3028.8603 -5.5421924 -98.291948 28.104979 53.560393 -3028.8603 0 1767300 -3028.8604 -3028.8604 30.661632 -10.774693 117.86182 -15.102227 -3028.8604 0 1767400 -3028.8604 -3028.8604 -1.4644036 -31.353922 30.998342 -4.037631 -3028.8604 0 1767500 -3028.8604 -3028.8604 1.8037775 1.1828589 3.4293676 0.79910604 -3028.8604 0 1767600 -3028.8604 -3028.8604 1.0176645 2.0351518 -0.017044456 1.0348863 -3028.8604 0 1767700 -3028.8604 -3028.8604 -0.15312051 -0.00013640076 -0.048160182 -0.41106495 -3028.8604 0 1767800 -3028.8604 -3028.8604 -0.045145091 -0.16556818 -0.20290148 0.23303439 -3028.8604 0 1767848 -3028.8604 -3028.8604 -0.049814275 -0.11046372 -0.12176461 0.082785505 -3028.8604 0 Loop time of 2.85388 on 1 procs for 806 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 = -3028.78120496 -3028.86039713 -3028.86039713 Force two-norm initial, final = 18.5349 0.000216909 Force max component initial, final = 16.949 0.000115444 Final line search alpha, max atom move = 1 0.000115444 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9576 | 1.9576 | 1.9576 | 0.0 | 68.59 Neigh | 0.53194 | 0.53194 | 0.53194 | 0.0 | 18.64 Comm | 0.15738 | 0.15738 | 0.15738 | 0.0 | 5.51 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.05 Other | | 0.2054 | | | 7.20 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: 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 = 266 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 : 1767848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767848 -3029.3588 -3029.3588 -2750.597 -5788.7501 4736.553 -7199.5941 -3029.3588 0 1767900 -3029.3712 -3029.3712 -131.89449 -87.68968 -285.15895 -22.834844 -3029.3712 0 1768000 -3029.3717 -3029.3717 -1.4700511 -20.972025 64.347323 -47.785451 -3029.3717 0 1768100 -3029.3717 -3029.3717 -4.5126873 37.649624 -29.337408 -21.850278 -3029.3717 0 1768200 -3029.3717 -3029.3717 -1.4883883 -0.90498052 -1.4860993 -2.0740851 -3029.3717 0 1768211 -3029.3717 -3029.3717 0.22307493 1.7473175 -1.3934369 0.31534418 -3029.3717 0 Loop time of 1.46953 on 1 procs for 363 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 = -3029.35883238 -3029.37167422 -3029.37167422 Force two-norm initial, final = 10.0772 0.00225797 Force max component initial, final = 6.82651 0.0016568 Final line search alpha, max atom move = 1 0.0016568 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92298 | 0.92298 | 0.92298 | 0.0 | 62.81 Neigh | 0.34811 | 0.34811 | 0.34811 | 0.0 | 23.69 Comm | 0.066421 | 0.066421 | 0.066421 | 0.0 | 4.52 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.04 Other | | 0.1313 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1768211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768211 -3029.1004 -3029.1004 1160.9843 -6331.9727 5938.126 3876.7997 -3029.1004 0 1768300 -3029.1053 -3029.1053 -2.7530425 -122.27613 20.692576 93.32443 -3029.1053 0 1768400 -3029.1053 -3029.1053 -5.860902 -4.0758001 0.91734836 -14.424254 -3029.1053 0 1768500 -3029.1053 -3029.1053 -4.2894617 -10.198881 -1.1735422 -1.4959618 -3029.1053 0 1768600 -3029.1053 -3029.1053 -1.0338764 -1.5769519 -1.4488593 -0.075817993 -3029.1053 0 1768700 -3029.1053 -3029.1053 -0.84010631 -1.9468366 -1.0504692 0.47698685 -3029.1053 0 1768800 -3029.1053 -3029.1053 -0.17219151 -0.42406004 -0.026740472 -0.065774023 -3029.1053 0 1768900 -3029.1053 -3029.1053 -0.31743952 -0.43811536 -0.23680065 -0.27740254 -3029.1053 0 1768906 -3029.1053 -3029.1053 -0.20812279 -0.19707106 -0.34164849 -0.085648811 -3029.1053 0 Loop time of 2.15078 on 1 procs for 695 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 = -3029.10036882 -3029.10534578 -3029.10534578 Force two-norm initial, final = 9.10008 0.000585012 Force max component initial, final = 6.00316 0.000323867 Final line search alpha, max atom move = 1 0.000323867 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 73.85 Neigh | 0.26653 | 0.26653 | 0.26653 | 0.0 | 12.39 Comm | 0.081254 | 0.081254 | 0.081254 | 0.0 | 3.78 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.05 Other | | 0.2133 | | | 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 116 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 : 1768906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768906 -3028.2144 -3028.2144 4469.2385 -6035.6114 6532.0176 12911.309 -3028.2144 0 1769000 -3028.2522 -3028.2522 -543.18893 -544.75174 -441.90611 -642.90896 -3028.2522 0 1769100 -3028.253 -3028.253 -9.7891778 -18.045012 -16.346611 5.0240893 -3028.253 0 1769200 -3028.253 -3028.253 -26.504228 -11.662592 -48.739112 -19.110981 -3028.253 0 1769300 -3028.253 -3028.253 -2.1516101 -4.5351122 6.219036 -8.1387542 -3028.253 0 1769400 -3028.253 -3028.253 0.23928006 -0.054351797 1.2609399 -0.48874796 -3028.253 0 1769500 -3028.253 -3028.253 0.081942436 0.57838439 0.48889302 -0.8214501 -3028.253 0 1769600 -3028.253 -3028.253 -0.016880368 0.15739608 0.048242873 -0.25628006 -3028.253 0 1769615 -3028.253 -3028.253 0.05051425 -0.22282048 0.20124965 0.17311358 -3028.253 0 Loop time of 2.64877 on 1 procs for 709 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 = -3028.2143929 -3028.25297324 -3028.25297324 Force two-norm initial, final = 15.3897 0.000352886 Force max component initial, final = 12.2415 0.000211343 Final line search alpha, max atom move = 1 0.000211343 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8134 | 1.8134 | 1.8134 | 0.0 | 68.46 Neigh | 0.49508 | 0.49508 | 0.49508 | 0.0 | 18.69 Comm | 0.09457 | 0.09457 | 0.09457 | 0.0 | 3.57 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.05 Other | | 0.2442 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59954 ave 59954 max 59954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59954 Ave neighs/atom = 516.845 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 : 1769615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769615 -3029.2752 -3029.2752 -5403.3815 -1049.6477 -229.8407 -14930.656 -3029.2752 0 1769700 -3029.3292 -3029.3292 -2.0063094 -240.73433 193.62812 41.087285 -3029.3292 0 1769800 -3029.3298 -3029.3298 44.293359 -7.5058303 38.453814 101.93209 -3029.3298 0 1769900 -3029.3298 -3029.3298 -7.0384107 -1.8384145 -13.671561 -5.6052565 -3029.3298 0 1770000 -3029.3298 -3029.3298 1.0233554 3.2793577 12.618529 -12.82782 -3029.3298 0 1770100 -3029.3298 -3029.3298 3.2894217 1.6416164 5.8830359 2.3436126 -3029.3298 0 1770200 -3029.3298 -3029.3298 -0.43434853 0.38680611 0.36717528 -2.057027 -3029.3298 0 1770300 -3029.3298 -3029.3298 0.74879234 0.40326185 1.4969282 0.34618702 -3029.3298 0 1770400 -3029.3298 -3029.3298 0.12883516 -0.30029258 0.25980076 0.42699731 -3029.3298 0 1770500 -3029.3298 -3029.3298 0.016348736 -0.028484008 0.073852871 0.0036773439 -3029.3298 0 1770600 -3029.3298 -3029.3298 0.028258204 0.0066238618 0.024779907 0.053370843 -3029.3298 0 1770700 -3029.3298 -3029.3298 2.1055462e-05 -6.6128689e-05 -0.00010591924 0.00023521431 -3029.3298 0 1770800 -3029.3298 -3029.3298 1.7499658e-06 1.9352862e-06 1.827051e-06 1.4875601e-06 -3029.3298 0 1770842 -3029.3298 -3029.3298 -7.2681235e-07 -2.5109902e-08 -2.3002879e-06 1.4496071e-07 -3029.3298 0 Loop time of 3.77099 on 1 procs for 1227 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 = -3029.27522338 -3029.32978156 -3029.32978156 Force two-norm initial, final = 14.893 2.24796e-09 Force max component initial, final = 14.1586 2.18071e-09 Final line search alpha, max atom move = 1 2.18071e-09 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7931 | 2.7931 | 2.7931 | 0.0 | 74.07 Neigh | 0.52416 | 0.52416 | 0.52416 | 0.0 | 13.90 Comm | 0.13657 | 0.13657 | 0.13657 | 0.0 | 3.62 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.05 Other | | 0.3148 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 304 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 : 1770842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770842 -3028.2262 -3028.2262 5647.5599 -6190.3417 7170.9414 15962.08 -3028.2262 0 1770900 -3028.2818 -3028.2818 -1277.4334 -2194.1038 -1495.093 -143.10341 -3028.2818 0 1771000 -3028.2832 -3028.2832 -92.555376 40.198728 -44.835828 -273.02903 -3028.2832 0 1771100 -3028.2832 -3028.2832 11.234867 -20.618817 44.861575 9.4618434 -3028.2832 0 1771200 -3028.2832 -3028.2832 1.9221558 -3.5892483 14.488942 -5.133226 -3028.2832 0 1771300 -3028.2832 -3028.2832 -0.073250199 0.064398962 -0.11055319 -0.17359637 -3028.2832 0 1771391 -3028.2832 -3028.2832 -0.16531504 -0.21375404 -0.044048629 -0.23814244 -3028.2832 0 Loop time of 1.93051 on 1 procs for 549 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 = -3028.22617191 -3028.28321765 -3028.28321765 Force two-norm initial, final = 18.2634 0.000314737 Force max component initial, final = 15.1331 0.00022576 Final line search alpha, max atom move = 1 0.00022576 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3745 | 1.3745 | 1.3745 | 0.0 | 71.20 Neigh | 0.32609 | 0.32609 | 0.32609 | 0.0 | 16.89 Comm | 0.055431 | 0.055431 | 0.055431 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.05 Other | | 0.1734 | | | 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: 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 = 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 : 1771391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771391 -3027.0141 -3027.0141 6762.7573 -5299.4195 6721.3609 18866.331 -3027.0141 0 1771400 -3027.068 -3027.068 -6816.7696 -3184.4026 -3800.4575 -13465.449 -3027.068 0 1771500 -3027.0884 -3027.0884 615.51463 439.53962 906.86895 500.13532 -3027.0884 0 1771600 -3027.0886 -3027.0886 -43.781727 -10.645513 -48.709136 -71.990532 -3027.0886 0 1771700 -3027.0886 -3027.0886 -0.62115732 -3.46315 8.085315 -6.485637 -3027.0886 0 1771800 -3027.0886 -3027.0886 -1.1881713 -3.5194157 -0.13991221 0.094814044 -3027.0886 0 1771900 -3027.0886 -3027.0886 0.94101416 1.9307482 1.2921885 -0.39989421 -3027.0886 0 1771935 -3027.0886 -3027.0886 -0.24546257 0.10488325 0.83029589 -1.6715668 -3027.0886 0 Loop time of 2.53653 on 1 procs for 544 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 = -3027.01407483 -3027.08864431 -3027.08864431 Force two-norm initial, final = 20.4369 0.00216438 Force max component initial, final = 17.8906 0.00158502 Final line search alpha, max atom move = 1 0.00158502 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6573 | 1.6573 | 1.6573 | 0.0 | 65.34 Neigh | 0.59986 | 0.59986 | 0.59986 | 0.0 | 23.65 Comm | 0.096524 | 0.096524 | 0.096524 | 0.0 | 3.81 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.1818 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 232 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771935 -3025.856 -3025.856 6644.1926 -4412.5193 5793.8034 18551.294 -3025.856 0 1772000 -3025.9256 -3025.9256 48.470912 399.97449 210.5207 -465.08246 -3025.9256 0 1772100 -3025.9268 -3025.9268 198.39012 257.14793 229.18956 108.83285 -3025.9268 0 1772200 -3025.9268 -3025.9268 -26.619629 -10.369531 -56.908805 -12.580552 -3025.9268 0 1772300 -3025.9268 -3025.9268 2.0941414 2.3900614 3.158492 0.73387081 -3025.9268 0 1772400 -3025.9268 -3025.9268 -7.830887 -0.61020299 -12.120365 -10.762093 -3025.9268 0 1772500 -3025.9268 -3025.9268 -0.62489832 0.1860335 -0.80587697 -1.2548515 -3025.9268 0 1772600 -3025.9268 -3025.9268 0.11988197 -0.13881894 -0.023491494 0.52195636 -3025.9268 0 1772700 -3025.9268 -3025.9268 0.22002947 0.36496523 0.4044232 -0.10930001 -3025.9268 0 1772800 -3025.9268 -3025.9268 9.2174402e-05 8.6041504e-05 9.1189592e-05 9.9292111e-05 -3025.9268 0 1772869 -3025.9268 -3025.9268 -9.2751102e-06 -5.474333e-06 4.763112e-06 -2.711411e-05 -3025.9268 0 Loop time of 3.56546 on 1 procs for 934 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 = -3025.85604942 -3025.92683906 -3025.92683906 Force two-norm initial, final = 19.6834 2.67833e-08 Force max component initial, final = 17.5967 2.57176e-08 Final line search alpha, max atom move = 1 2.57176e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3839 | 2.3839 | 2.3839 | 0.0 | 66.86 Neigh | 0.73023 | 0.73023 | 0.73023 | 0.0 | 20.48 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 4.34 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.04 Other | | 0.295 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 294 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 : 1772869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772869 -3024.8552 -3024.8552 5721.4156 -3590.5998 4668.2961 16086.55 -3024.8552 0 1772900 -3024.9053 -3024.9053 -621.44588 -352.01905 -1326.7488 -185.5698 -3024.9053 0 1773000 -3024.9091 -3024.9091 39.710265 339.49101 -265.90938 45.549169 -3024.9091 0 1773100 -3024.9093 -3024.9093 -4.2027749 -5.4704743 -0.77306939 -6.3647811 -3024.9093 0 1773200 -3024.9093 -3024.9093 -1.0633062 -6.096321 -7.1869433 10.093346 -3024.9093 0 1773300 -3024.9093 -3024.9093 0.15465533 0.16026803 -1.6837444 1.9874424 -3024.9093 0 1773400 -3024.9093 -3024.9093 0.20810386 0.33127111 0.8885704 -0.59552992 -3024.9093 0 1773460 -3024.9093 -3024.9093 0.032613222 0.034398983 -0.002167728 0.06560841 -3024.9093 0 Loop time of 2.22602 on 1 procs for 591 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.855234 -3024.90928914 -3024.90928914 Force two-norm initial, final = 16.9418 7.1938e-05 Force max component initial, final = 15.2629 6.2247e-05 Final line search alpha, max atom move = 1 6.2247e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.604 | 1.604 | 1.604 | 0.0 | 72.05 Neigh | 0.3676 | 0.3676 | 0.3676 | 0.0 | 16.51 Comm | 0.048559 | 0.048559 | 0.048559 | 0.0 | 2.18 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.04 Other | | 0.2049 | | | 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: 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 = 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 : 1773460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773460 -3024.0659 -3024.0659 4726.4443 -2448.2501 3653.9193 12973.664 -3024.0659 0 1773500 -3024.0983 -3024.0983 246.18921 -303.16789 870.9178 170.81773 -3024.0983 0 1773600 -3024.1005 -3024.1005 -22.241796 64.609948 -61.827919 -69.507418 -3024.1005 0 1773700 -3024.1006 -3024.1006 6.4245458 0.62163381 13.48427 5.1677331 -3024.1006 0 1773800 -3024.1006 -3024.1006 7.9386114 3.7727854 11.427277 8.6157715 -3024.1006 0 1773900 -3024.1006 -3024.1006 0.44563076 1.4473066 -0.33756117 0.2271468 -3024.1006 0 1774000 -3024.1006 -3024.1006 0.24207296 0.57424793 -0.026403544 0.17837449 -3024.1006 0 1774100 -3024.1006 -3024.1006 0.063491592 0.031975317 0.13226564 0.026233816 -3024.1006 0 1774200 -3024.1006 -3024.1006 -0.030090379 -0.082217402 -0.0093957654 0.0013420294 -3024.1006 0 1774300 -3024.1006 -3024.1006 0.072147229 0.073163966 0.088259288 0.055018433 -3024.1006 0 1774400 -3024.1006 -3024.1006 0.0010330155 -0.00065083431 0.00094941429 0.0028004665 -3024.1006 0 1774500 -3024.1006 -3024.1006 3.0641406e-05 3.8391516e-05 -8.9325046e-05 0.00014285775 -3024.1006 0 1774600 -3024.1006 -3024.1006 1.8739407e-08 -1.0901549e-08 2.0299015e-07 -1.3587038e-07 -3024.1006 0 1774629 -3024.1006 -3024.1006 2.5306443e-07 3.3113544e-07 4.0471589e-07 2.3341952e-08 -3024.1006 0 Loop time of 3.98512 on 1 procs for 1169 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.06585272 -3024.10056597 -3024.10056597 Force two-norm initial, final = 13.5411 5.3699e-10 Force max component initial, final = 12.3124 3.84154e-10 Final line search alpha, max atom move = 1 3.84154e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0168 | 3.0168 | 3.0168 | 0.0 | 75.70 Neigh | 0.48604 | 0.48604 | 0.48604 | 0.0 | 12.20 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 3.07 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.01 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.04 Other | | 0.3581 | | | 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: 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 = 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 : 1774629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774629 -3023.5164 -3023.5164 3149.8888 -1868.8595 2366.0789 8952.4471 -3023.5164 0 1774700 -3023.5328 -3023.5328 -293.53255 -490.91018 -22.744499 -366.94297 -3023.5328 0 1774800 -3023.5333 -3023.5333 15.883822 77.279517 -4.0532323 -25.57482 -3023.5333 0 1774900 -3023.5333 -3023.5333 7.1872512 16.146913 -16.570031 21.984872 -3023.5333 0 1775000 -3023.5333 -3023.5333 9.5175368 -5.8615483 16.800836 17.613323 -3023.5333 0 1775100 -3023.5333 -3023.5333 0.67811662 4.3765996 -0.93746591 -1.4047838 -3023.5333 0 1775200 -3023.5333 -3023.5333 -0.53397904 -0.61019139 -0.60715868 -0.38458707 -3023.5333 0 1775300 -3023.5333 -3023.5333 -0.49396502 -0.68213579 -1.2581586 0.45839933 -3023.5333 0 1775400 -3023.5333 -3023.5333 0.0039341923 0.00060364401 0.0043750429 0.0068238899 -3023.5333 0 1775500 -3023.5333 -3023.5333 0.0006890972 0.00038421768 0.0011281007 0.00055497324 -3023.5333 0 1775600 -3023.5333 -3023.5333 0.00011728622 0.00010439631 0.00020542574 4.203661e-05 -3023.5333 0 1775700 -3023.5333 -3023.5333 -5.7663063e-08 -2.9926919e-07 -2.2457155e-07 3.5085155e-07 -3023.5333 0 1775763 -3023.5333 -3023.5333 9.0368646e-08 7.8383938e-08 7.2488343e-08 1.2023366e-07 -3023.5333 0 Loop time of 3.25006 on 1 procs for 1134 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 = -3023.5163889 -3023.53333369 -3023.53333369 Force two-norm initial, final = 9.3446 1.70523e-10 Force max component initial, final = 8.49787 1.14127e-10 Final line search alpha, max atom move = 1 1.14127e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4769 | 2.4769 | 2.4769 | 0.0 | 76.21 Neigh | 0.26691 | 0.26691 | 0.26691 | 0.0 | 8.21 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 3.48 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.05 Other | | 0.3913 | | | 12.04 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 188 Dangerous builds = 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 : 1775763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775763 -3023.2187 -3023.2187 1625.0275 -1025.0262 1130.6647 4769.4442 -3023.2187 0 1775800 -3023.2234 -3023.2234 -1449.4359 -1240.1694 -1932.8654 -1175.273 -3023.2234 0 1775900 -3023.2237 -3023.2237 -12.39458 2.0226565 -43.456537 4.2501413 -3023.2237 0 1776000 -3023.2237 -3023.2237 -0.68393776 0.37850541 -1.1970466 -1.2332721 -3023.2237 0 1776100 -3023.2237 -3023.2237 0.15932656 0.54079776 0.22453096 -0.28734906 -3023.2237 0 1776200 -3023.2237 -3023.2237 0.017758977 0.12910615 0.027489366 -0.10331858 -3023.2237 0 1776300 -3023.2237 -3023.2237 0.00010932271 -0.0038164767 -0.0029894274 0.0071338722 -3023.2237 0 1776320 -3023.2237 -3023.2237 0.00066961189 0.0014654788 0.0021274204 -0.0015840635 -3023.2237 0 Loop time of 1.58628 on 1 procs for 557 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 = -3023.21871858 -3023.2237398 -3023.2237398 Force two-norm initial, final = 4.96348 2.95753e-06 Force max component initial, final = 4.5279 2.01982e-06 Final line search alpha, max atom move = 1 2.01982e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 69.97 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 14.51 Comm | 0.089352 | 0.089352 | 0.089352 | 0.0 | 5.63 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.1559 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1776320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776320 -3023.1766 -3023.1766 271.55348 -150.16148 199.8403 764.98163 -3023.1766 0 1776400 -3023.1768 -3023.1768 -6.1408827 -2.1348361 -8.127986 -8.1598259 -3023.1768 0 1776500 -3023.1768 -3023.1768 -1.6814185 -2.2143928 -0.64665257 -2.1832102 -3023.1768 0 1776600 -3023.1768 -3023.1768 0.020106626 0.11849222 -0.01970171 -0.038470631 -3023.1768 0 1776700 -3023.1768 -3023.1768 -0.0035736901 -0.10174469 -0.049199036 0.14022266 -3023.1768 0 1776800 -3023.1768 -3023.1768 0.00085203 -0.0037831707 0.0081157299 -0.0017764691 -3023.1768 0 1776900 -3023.1768 -3023.1768 0.00020699847 0.00083184044 -0.00068138629 0.00047054126 -3023.1768 0 1777000 -3023.1768 -3023.1768 3.3403353e-06 3.1911008e-07 6.924294e-06 2.7776019e-06 -3023.1768 0 1777100 -3023.1768 -3023.1768 -1.8670612e-06 -8.5168564e-07 -2.3499465e-06 -2.3995514e-06 -3023.1768 0 Loop time of 1.51597 on 1 procs for 780 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 = -3023.17662878 -3023.17675953 -3023.17675953 Force two-norm initial, final = 0.797509 3.37828e-09 Force max component initial, final = 0.726293 2.27819e-09 Final line search alpha, max atom move = 1 2.27819e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 78.94 Neigh | 0.10068 | 0.10068 | 0.10068 | 0.0 | 6.64 Comm | 0.077108 | 0.077108 | 0.077108 | 0.0 | 5.09 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.07 Other | | 0.1401 | | | 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: 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 = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777100 -3023.3911 -3023.3911 -1105.7222 598.48709 -671.80873 -3243.845 -3023.3911 0 1777200 -3023.3934 -3023.3934 1.2349197 -175.29835 191.59982 -12.59671 -3023.3934 0 1777300 -3023.3934 -3023.3934 -4.5129965 -5.7171527 -8.8465967 1.0247599 -3023.3934 0 1777400 -3023.3934 -3023.3934 -3.9057925 -7.6356931 -6.1893639 2.1076797 -3023.3934 0 1777500 -3023.3934 -3023.3934 0.0092992794 -2.582982 0.87882662 1.7320532 -3023.3934 0 1777600 -3023.3934 -3023.3934 0.013917662 -0.061409107 0.0066167641 0.09654533 -3023.3934 0 1777700 -3023.3934 -3023.3934 -0.053082485 -0.20960895 -0.048634325 0.098995822 -3023.3934 0 1777729 -3023.3934 -3023.3934 -0.013601506 0.076741207 0.080048292 -0.19759402 -3023.3934 0 Loop time of 1.76497 on 1 procs for 629 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 = -3023.39113279 -3023.39344954 -3023.39344954 Force two-norm initial, final = 3.33321 0.000267316 Force max component initial, final = 3.07983 0.000187605 Final line search alpha, max atom move = 1 0.000187605 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 72.15 Neigh | 0.31086 | 0.31086 | 0.31086 | 0.0 | 17.61 Comm | 0.062054 | 0.062054 | 0.062054 | 0.0 | 3.52 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.05 Other | | 0.1175 | | | 6.66 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: 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 = 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 : 1777729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777729 -3023.8603 -3023.8603 -2474.8589 1577.5269 -1875.1428 -7126.9608 -3023.8603 0 1777800 -3023.8713 -3023.8713 -31.608566 -289.10759 -104.15679 298.43868 -3023.8713 0 1777900 -3023.8716 -3023.8716 -46.639977 19.186716 -145.98237 -13.124279 -3023.8716 0 1778000 -3023.8716 -3023.8716 -1.8128254 -2.9706507 -1.6687619 -0.7990636 -3023.8716 0 1778100 -3023.8716 -3023.8716 2.3075676 -3.0242761 10.439278 -0.49229919 -3023.8716 0 1778200 -3023.8716 -3023.8716 0.14040725 0.15403418 0.71530209 -0.44811453 -3023.8716 0 1778300 -3023.8716 -3023.8716 -0.39762154 -1.0792393 -0.20795848 0.094333189 -3023.8716 0 1778374 -3023.8716 -3023.8716 -0.011837482 -0.20514264 0.11576847 0.053861715 -3023.8716 0 Loop time of 2.56509 on 1 procs for 645 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 = -3023.86030096 -3023.87163927 -3023.87163927 Force two-norm initial, final = 7.44916 0.000282048 Force max component initial, final = 6.76626 0.000194732 Final line search alpha, max atom move = 1 0.000194732 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9026 | 1.9026 | 1.9026 | 0.0 | 74.17 Neigh | 0.32583 | 0.32583 | 0.32583 | 0.0 | 12.70 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 3.91 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.04 Other | | 0.235 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 168 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778374 -3024.573 -3024.573 -3787.1904 2162.2642 -2844.0934 -10679.742 -3024.573 0 1778400 -3024.5967 -3024.5967 -1418.0336 1297.0368 -2401.0062 -3150.1316 -3024.5967 0 1778500 -3024.5986 -3024.5986 -33.097974 -44.65306 -23.893521 -30.74734 -3024.5986 0 1778600 -3024.599 -3024.599 -3.1619729 -6.3511534 -7.6737494 4.538984 -3024.599 0 1778700 -3024.599 -3024.599 -0.65719975 1.1355607 -1.2393936 -1.8677664 -3024.599 0 1778800 -3024.599 -3024.599 0.62875111 1.2559882 -0.46836401 1.0986291 -3024.599 0 1778900 -3024.599 -3024.599 -0.48748096 -0.77328833 -0.27465411 -0.41450044 -3024.599 0 1779000 -3024.599 -3024.599 -0.53686153 0.041431985 -0.91048193 -0.74153464 -3024.599 0 1779100 -3024.599 -3024.599 -0.76681732 -1.6924948 -0.071926384 -0.5360308 -3024.599 0 1779200 -3024.599 -3024.599 -0.016609023 -0.0049411021 -0.020224587 -0.024661379 -3024.599 0 1779228 -3024.599 -3024.599 -0.0045911906 -0.024042267 0.021543258 -0.011274563 -3024.599 0 Loop time of 3.02123 on 1 procs for 854 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 = -3024.57299658 -3024.59900386 -3024.59900386 Force two-norm initial, final = 11.1362 3.25153e-05 Force max component initial, final = 10.1381 2.28177e-05 Final line search alpha, max atom move = 1 2.28177e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2508 | 2.2508 | 2.2508 | 0.0 | 74.50 Neigh | 0.34898 | 0.34898 | 0.34898 | 0.0 | 11.55 Comm | 0.092147 | 0.092147 | 0.092147 | 0.0 | 3.05 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.04 Other | | 0.3276 | | | 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: 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 = 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 : 1779228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779228 -3025.5048 -3025.5048 -4870.0661 2934.4917 -3824.5389 -13720.151 -3025.5048 0 1779300 -3025.5482 -3025.5482 20.031145 -235.99964 714.41395 -418.32087 -3025.5482 0 1779400 -3025.5487 -3025.5487 42.536664 6.7752434 73.545525 47.289225 -3025.5487 0 1779500 -3025.5487 -3025.5487 -2.3477371 -9.2574092 0.23421003 1.979988 -3025.5487 0 1779600 -3025.5487 -3025.5487 -0.31315974 -1.1610569 1.4036408 -1.1820631 -3025.5487 0 1779700 -3025.5487 -3025.5487 0.56162478 0.31182166 0.11843907 1.2546136 -3025.5487 0 1779728 -3025.5487 -3025.5487 0.25911509 -0.48684662 0.38883431 0.87535759 -3025.5487 0 Loop time of 1.96101 on 1 procs for 500 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 = -3025.50479756 -3025.54871806 -3025.54871806 Force two-norm initial, final = 14.3787 0.0010796 Force max component initial, final = 13.0219 0.000830836 Final line search alpha, max atom move = 1 0.000830836 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 65.94 Neigh | 0.46584 | 0.46584 | 0.46584 | 0.0 | 23.76 Comm | 0.042394 | 0.042394 | 0.042394 | 0.0 | 2.16 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.04 Other | | 0.1588 | | | 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: 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 = 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 : 1779728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779728 -3026.612 -3026.612 -5696.4786 3659.014 -4787.1231 -15961.327 -3026.612 0 1779800 -3026.6711 -3026.6711 -317.24901 -1169.5964 -229.94614 447.79554 -3026.6711 0 1779900 -3026.6726 -3026.6726 -31.026673 -31.561817 2.4843214 -64.002522 -3026.6726 0 1780000 -3026.6726 -3026.6726 12.787307 69.375346 -7.6550671 -23.358358 -3026.6726 0 1780100 -3026.6726 -3026.6726 -1.0973247 -1.0022147 -1.2943432 -0.99541609 -3026.6726 0 1780200 -3026.6726 -3026.6726 -0.7578084 1.8651704 -7.7279555 3.5893598 -3026.6726 0 1780300 -3026.6726 -3026.6726 -0.40402368 -1.4999048 -0.11928223 0.40711598 -3026.6726 0 1780400 -3026.6726 -3026.6726 0.0028565407 0.029906948 -0.023600021 0.0022626957 -3026.6726 0 1780500 -3026.6726 -3026.6726 7.1358045e-05 0.00010579112 3.4844418e-05 7.3438597e-05 -3026.6726 0 1780600 -3026.6726 -3026.6726 -3.965199e-07 -2.969852e-07 -5.3322806e-07 -3.5934645e-07 -3026.6726 0 1780657 -3026.6726 -3026.6726 1.1310354e-06 8.2235134e-08 1.8362801e-06 1.4745909e-06 -3026.6726 0 Loop time of 2.66548 on 1 procs for 929 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 = -3026.61196214 -3026.67259967 -3026.67259967 Force two-norm initial, final = 16.8629 2.25021e-09 Force max component initial, final = 15.1456 1.74208e-09 Final line search alpha, max atom move = 1 1.74208e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0333 | 2.0333 | 2.0333 | 0.0 | 76.28 Neigh | 0.32322 | 0.32322 | 0.32322 | 0.0 | 12.13 Comm | 0.070366 | 0.070366 | 0.070366 | 0.0 | 2.64 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.05 Other | | 0.2371 | | | 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: 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 = 225 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 : 1780657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780657 -3027.8098 -3027.8098 -6107.0577 4472.8589 -5650.964 -17143.068 -3027.8098 0 1780700 -3027.8767 -3027.8767 -100.59849 1057.2322 -660.44294 -698.58477 -3027.8767 0 1780800 -3027.8795 -3027.8795 257.95283 133.26776 326.61204 313.97869 -3027.8795 0 1780900 -3027.8796 -3027.8796 -10.793809 -12.224377 -18.803033 -1.3540164 -3027.8796 0 1781000 -3027.8796 -3027.8796 -0.57001705 -2.4788453 0.52821205 0.24058212 -3027.8796 0 1781100 -3027.8796 -3027.8796 -1.2613491 -0.43991005 -1.0108908 -2.3332464 -3027.8796 0 1781200 -3027.8796 -3027.8796 -0.23026942 -0.009306761 -0.65771733 -0.023784169 -3027.8796 0 1781300 -3027.8796 -3027.8796 -0.024228507 0.080879441 -0.062930551 -0.090634411 -3027.8796 0 1781400 -3027.8796 -3027.8796 0.01019326 0.017575853 0.010960535 0.0020433916 -3027.8796 0 1781500 -3027.8796 -3027.8796 1.8902127e-07 -1.7938244e-07 3.6408149e-07 3.8236475e-07 -3027.8796 0 1781578 -3027.8796 -3027.8796 8.5074919e-08 5.2237686e-08 2.4115482e-07 -3.8167748e-08 -3027.8796 0 Loop time of 3.39706 on 1 procs for 921 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 = -3027.80983954 -3027.87964091 -3027.87964091 Force two-norm initial, final = 18.3466 3.30941e-10 Force max component initial, final = 16.2627 2.28727e-10 Final line search alpha, max atom move = 1 2.28727e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3217 | 2.3217 | 2.3217 | 0.0 | 68.34 Neigh | 0.56341 | 0.56341 | 0.56341 | 0.0 | 16.59 Comm | 0.13373 | 0.13373 | 0.13373 | 0.0 | 3.94 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.01 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.04 Other | | 0.3766 | | | 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: 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 = 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 : 1781578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781578 -3028.9526 -3028.9526 -5702.2476 5296.2834 -6357.5227 -16045.504 -3028.9526 0 1781600 -3029.0068 -3029.0068 979.16517 584.25434 2406.1766 -52.935394 -3029.0068 0 1781700 -3029.0146 -3029.0146 -176.75485 -187.51234 174.15147 -516.90369 -3029.0146 0 1781800 -3029.0147 -3029.0147 8.0387718 13.621848 -21.218311 31.712778 -3029.0147 0 1781900 -3029.0147 -3029.0147 3.7048372 2.7543819 4.948808 3.4113217 -3029.0147 0 1782000 -3029.0147 -3029.0147 -0.57750967 -1.2007557 0.26407287 -0.79584619 -3029.0147 0 1782100 -3029.0147 -3029.0147 0.6932478 0.89880619 0.85273253 0.32820468 -3029.0147 0 1782200 -3029.0147 -3029.0147 -0.22608678 -0.16715008 -0.18536682 -0.32574344 -3029.0147 0 1782300 -3029.0147 -3029.0147 -0.27730672 -0.21040144 -0.35136723 -0.27015148 -3029.0147 0 1782400 -3029.0147 -3029.0147 0.00087124418 -0.0076941111 0.0015221925 0.0087856511 -3029.0147 0 1782500 -3029.0147 -3029.0147 -0.00018590486 -0.00077876461 0.0044894319 -0.0042683819 -3029.0147 0 1782600 -3029.0147 -3029.0147 -0.0010126727 -0.00058043605 -0.0013949925 -0.0010625896 -3029.0147 0 1782700 -3029.0147 -3029.0147 8.6422606e-07 2.9394799e-06 -1.6972268e-06 1.3504251e-06 -3029.0147 0 1782708 -3029.0147 -3029.0147 -1.4291138e-06 1.5305897e-06 6.3180956e-07 -6.4497407e-06 -3029.0147 0 Loop time of 3.98261 on 1 procs for 1130 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 = -3028.9525925 -3029.01471025 -3029.01471025 Force two-norm initial, final = 17.7684 6.35332e-09 Force max component initial, final = 15.2173 6.11721e-09 Final line search alpha, max atom move = 1 6.11721e-09 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7671 | 2.7671 | 2.7671 | 0.0 | 69.48 Neigh | 0.66394 | 0.66394 | 0.66394 | 0.0 | 16.67 Comm | 0.19275 | 0.19275 | 0.19275 | 0.0 | 4.84 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.01 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.04 Other | | 0.3567 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 269 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782708 -3029.8162 -3029.8162 -4119.8358 6108.4857 -6718.572 -11749.421 -3029.8162 0 1782800 -3029.8507 -3029.8507 -240.73528 -719.8498 103.32176 -105.6778 -3029.8507 0 1782900 -3029.8511 -3029.8511 29.334234 25.819432 42.724337 19.458933 -3029.8511 0 1783000 -3029.8511 -3029.8511 -19.984403 -28.068642 -18.678002 -13.206563 -3029.8511 0 1783100 -3029.8511 -3029.8511 7.3449428 2.5727476 8.3456827 11.116398 -3029.8511 0 1783200 -3029.8511 -3029.8511 -0.71456183 -3.1006217 -0.84685769 1.8037939 -3029.8511 0 1783300 -3029.8511 -3029.8511 -0.66065132 -0.57221184 -1.5749046 0.16516249 -3029.8511 0 1783400 -3029.8511 -3029.8511 0.085344115 -0.1024024 0.18058227 0.17785248 -3029.8511 0 1783472 -3029.8511 -3029.8511 0.00070009185 0.0014040885 0.00016967654 0.00052651047 -3029.8511 0 Loop time of 2.30996 on 1 procs for 764 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 = -3029.81622077 -3029.85110366 -3029.85110366 Force two-norm initial, final = 14.522 6.30352e-06 Force max component initial, final = 11.1401 1.46917e-06 Final line search alpha, max atom move = 1 1.46917e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7296 | 1.7296 | 1.7296 | 0.0 | 74.88 Neigh | 0.31195 | 0.31195 | 0.31195 | 0.0 | 13.50 Comm | 0.088911 | 0.088911 | 0.088911 | 0.0 | 3.85 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.05 Other | | 0.178 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1783472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783472 -3030.1154 -3030.1154 -1195.4954 6700.9874 -6539.5805 -3747.8931 -3030.1154 0 1783500 -3030.1202 -3030.1202 -63.838922 -93.119802 -39.899099 -58.497866 -3030.1202 0 1783600 -3030.1205 -3030.1205 68.029035 -23.159706 123.00445 104.24236 -3030.1205 0 1783700 -3030.1205 -3030.1205 -3.2924971 -16.967955 11.841931 -4.7514673 -3030.1205 0 1783800 -3030.1205 -3030.1205 -0.52062341 -0.39485669 -0.69720692 -0.46980662 -3030.1205 0 1783873 -3030.1205 -3030.1205 -1.1308574 -0.84998049 -1.5032845 -1.0393073 -3030.1205 0 Loop time of 1.02346 on 1 procs for 401 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 = -3030.11542969 -3030.12046601 -3030.12046601 Force two-norm initial, final = 9.63755 0.00194699 Force max component initial, final = 6.35235 0.00142528 Final line search alpha, max atom move = 1 0.00142528 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68366 | 0.68366 | 0.68366 | 0.0 | 66.80 Neigh | 0.22858 | 0.22858 | 0.22858 | 0.0 | 22.33 Comm | 0.03648 | 0.03648 | 0.03648 | 0.0 | 3.56 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.06 Other | | 0.07398 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1783873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783873 -3029.6016 -3029.6016 2848.6851 6864.0895 -5802.4846 7484.4502 -3029.6016 0 1783900 -3029.6135 -3029.6135 -556.53429 -709.41551 519.99437 -1480.1817 -3029.6135 0 1784000 -3029.6146 -3029.6146 34.593428 22.528975 35.855819 45.395492 -3029.6146 0 1784100 -3029.6146 -3029.6146 -10.471383 -12.346094 -7.3656576 -11.702397 -3029.6146 0 1784200 -3029.6146 -3029.6146 0.45003074 0.28009565 1.3733609 -0.30336431 -3029.6146 0 1784300 -3029.6146 -3029.6146 0.0056925127 0.013939793 0.00070192618 0.0024358192 -3029.6146 0 1784400 -3029.6146 -3029.6146 0.001328053 0.00013765793 0.0032348439 0.00061165727 -3029.6146 0 1784500 -3029.6146 -3029.6146 -0.00011681061 -0.00020550008 -0.00017344114 2.8509379e-05 -3029.6146 0 1784600 -3029.6146 -3029.6146 9.0331773e-07 -1.4552831e-06 4.1565218e-06 8.7144246e-09 -3029.6146 0 1784700 -3029.6146 -3029.6146 -1.6390873e-07 -2.7830025e-07 1.1217085e-07 -3.2559679e-07 -3029.6146 0 1784727 -3029.6146 -3029.6146 4.0381635e-08 4.371718e-08 2.0294954e-08 5.7132772e-08 -3029.6146 0 Loop time of 3.1215 on 1 procs for 854 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 = -3029.60157827 -3029.61463392 -3029.61463392 Force two-norm initial, final = 11.3056 7.59424e-11 Force max component initial, final = 7.0947 5.41562e-11 Final line search alpha, max atom move = 1 5.41562e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2273 | 2.2273 | 2.2273 | 0.0 | 71.35 Neigh | 0.41978 | 0.41978 | 0.41978 | 0.0 | 13.45 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 3.74 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.016779 | 0.016779 | 0.016779 | 0.0 | 0.54 Other | | 0.3405 | | | 10.91 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: 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 = 178 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784727 -3028.2213 -3028.2213 7242.3199 6258.4928 -4529.0889 19997.556 -3028.2213 0 1784800 -3028.3058 -3028.3058 -17.497414 -95.325995 -41.411098 84.244852 -3028.3058 0 1784900 -3028.3074 -3028.3074 -0.88476346 -27.824412 -6.173437 31.343558 -3028.3074 0 1785000 -3028.3074 -3028.3074 -6.6164282 -37.826287 10.508721 7.4682813 -3028.3074 0 1785100 -3028.3074 -3028.3074 -11.548091 2.9110578 -15.579597 -21.975733 -3028.3074 0 1785200 -3028.3074 -3028.3074 0.66801045 -0.19125646 0.98005357 1.2152342 -3028.3074 0 1785300 -3028.3074 -3028.3074 0.12279277 0.36636067 0.23117367 -0.22915602 -3028.3074 0 1785400 -3028.3074 -3028.3074 -0.025929935 0.25414283 -0.22541599 -0.10651664 -3028.3074 0 1785477 -3028.3074 -3028.3074 -0.0029598758 0.011100686 -0.021727694 0.0017473806 -3028.3074 0 Loop time of 3.19941 on 1 procs for 750 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.22126705 -3028.30744882 -3028.30744882 Force two-norm initial, final = 21.214 4.78415e-05 Force max component initial, final = 18.9583 2.0607e-05 Final line search alpha, max atom move = 1 2.0607e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2766 | 2.2766 | 2.2766 | 0.0 | 71.16 Neigh | 0.49092 | 0.49092 | 0.49092 | 0.0 | 15.34 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 4.47 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.04 Other | | 0.2873 | | | 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 238 Dangerous builds = 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 : 1785477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785477 -3026.1838 -3026.1838 11057.601 5013.6577 -3026.6233 31185.768 -3026.1838 0 1785500 -3026.3626 -3026.3626 2531.5358 5768.9762 -216.86224 2042.4935 -3026.3626 0 1785600 -3026.38 -3026.38 22.588158 200.77046 609.00765 -742.01364 -3026.38 0 1785700 -3026.3803 -3026.3803 55.901877 46.745389 -33.694582 154.65482 -3026.3803 0 1785800 -3026.3803 -3026.3803 -0.35236624 13.50107 -19.163191 4.6050224 -3026.3803 0 1785900 -3026.3803 -3026.3803 3.2834122 8.8102487 0.46102206 0.57896596 -3026.3803 0 1786000 -3026.3803 -3026.3803 1.9361875 -3.7666172 1.7994478 7.7757318 -3026.3803 0 1786100 -3026.3803 -3026.3803 -0.25366999 -0.19443246 -0.3058071 -0.2607704 -3026.3803 0 1786200 -3026.3803 -3026.3803 -0.0097183938 -0.041773842 -0.024305311 0.036923971 -3026.3803 0 1786237 -3026.3803 -3026.3803 0.011039185 0.0079076696 -0.0024490986 0.027658984 -3026.3803 0 Loop time of 3.13073 on 1 procs for 760 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 = -3026.18382067 -3026.38029577 -3026.38029577 Force two-norm initial, final = 31.5242 4.20911e-05 Force max component initial, final = 29.5734 2.62264e-05 Final line search alpha, max atom move = 1 2.62264e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1727 | 2.1727 | 2.1727 | 0.0 | 69.40 Neigh | 0.52697 | 0.52697 | 0.52697 | 0.0 | 16.83 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 3.64 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.04 Other | | 0.3156 | | | 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: 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 = 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 : 1786237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786237 -3023.8343 -3023.8343 13412.029 3289.5485 -1730.613 38677.152 -3023.8343 0 1786300 -3024.1117 -3024.1117 28.117257 18.02749 146.12682 -79.802538 -3024.1117 0 1786400 -3024.1188 -3024.1188 38.393175 83.417276 32.295941 -0.53369145 -3024.1188 0 1786500 -3024.1189 -3024.1189 43.157913 11.18061 147.98635 -29.693219 -3024.1189 0 1786600 -3024.1189 -3024.1189 20.566524 23.926469 -20.51955 58.292653 -3024.1189 0 1786700 -3024.1189 -3024.1189 0.75660765 0.9061129 1.0797323 0.28397778 -3024.1189 0 1786800 -3024.1189 -3024.1189 -0.01266109 -0.11817457 0.044413819 0.035777484 -3024.1189 0 1786900 -3024.1189 -3024.1189 0.011093608 -0.042748754 0.12821761 -0.052188034 -3024.1189 0 1787000 -3024.1189 -3024.1189 -7.3419595e-05 -9.3345015e-05 -4.56728e-05 -8.1240971e-05 -3024.1189 0 1787043 -3024.1189 -3024.1189 -1.1816246e-06 -5.9746769e-06 1.0117611e-06 1.4180419e-06 -3024.1189 0 Loop time of 3.2226 on 1 procs for 806 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 = -3023.83432013 -3024.11888728 -3024.11888728 Force two-norm initial, final = 38.596 8.65427e-09 Force max component initial, final = 36.6935 5.67186e-09 Final line search alpha, max atom move = 1 5.67186e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.189 | 2.189 | 2.189 | 0.0 | 67.93 Neigh | 0.56636 | 0.56636 | 0.56636 | 0.0 | 17.57 Comm | 0.092409 | 0.092409 | 0.092409 | 0.0 | 2.87 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.04 Other | | 0.3734 | | | 11.59 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 254 Dangerous builds = 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 : 1787043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787043 -3021.4607 -3021.4607 13976.413 1426.4371 -793.71602 41296.518 -3021.4607 0 1787100 -3021.7694 -3021.7694 -362.93046 39.122419 -321.88259 -806.03119 -3021.7694 0 1787200 -3021.7773 -3021.7773 -189.2758 -592.47901 -95.059442 119.71104 -3021.7773 0 1787300 -3021.7774 -3021.7774 -12.351814 -39.289979 -7.0103084 9.2448465 -3021.7774 0 1787400 -3021.7775 -3021.7775 4.2184622 -2.3839019 7.2967558 7.7425326 -3021.7775 0 1787500 -3021.7775 -3021.7775 -3.3629333 -7.8565032 0.13935176 -2.3716485 -3021.7775 0 1787600 -3021.7775 -3021.7775 4.7525931 -0.53516055 16.485066 -1.6921261 -3021.7775 0 1787700 -3021.7775 -3021.7775 -0.33653438 -1.134655 -1.1901138 1.3151657 -3021.7775 0 1787800 -3021.7775 -3021.7775 -0.10875572 -0.012131381 -0.15292675 -0.16120904 -3021.7775 0 1787900 -3021.7775 -3021.7775 -0.0093903114 -0.060651299 -0.011730426 0.044210791 -3021.7775 0 1788000 -3021.7775 -3021.7775 -0.0092408495 0.0013207182 0.041032118 -0.070075385 -3021.7775 0 1788100 -3021.7775 -3021.7775 -0.014631024 -0.019997303 -0.015550178 -0.0083455917 -3021.7775 0 1788200 -3021.7775 -3021.7775 -3.4090612e-08 -4.9892512e-06 3.2159482e-06 1.6710311e-06 -3021.7775 0 1788264 -3021.7775 -3021.7775 -1.8552756e-08 -4.0702767e-08 5.2699429e-09 -2.0225444e-08 -3021.7775 0 Loop time of 4.83194 on 1 procs for 1221 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 = -3021.46069881 -3021.77746377 -3021.77746377 Force two-norm initial, final = 41.0549 9.67774e-11 Force max component initial, final = 39.1995 3.8663e-11 Final line search alpha, max atom move = 1 3.8663e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3931 | 3.3931 | 3.3931 | 0.0 | 70.22 Neigh | 0.77464 | 0.77464 | 0.77464 | 0.0 | 16.03 Comm | 0.23686 | 0.23686 | 0.23686 | 0.0 | 4.90 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.04 Other | | 0.4248 | | | 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: 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 = 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 : 1788264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788264 -3019.2346 -3019.2346 13484.913 2.0593364 -235.40298 40688.082 -3019.2346 0 1788300 -3019.5229 -3019.5229 -634.51651 -791.40719 -652.79916 -459.34319 -3019.5229 0 1788400 -3019.5362 -3019.5362 -25.640171 8.1782493 -63.369052 -21.72971 -3019.5362 0 1788500 -3019.5365 -3019.5365 6.5162753 6.3796452 0.49000163 12.679179 -3019.5365 0 1788600 -3019.5365 -3019.5365 -9.5305677 12.901814 -46.495265 5.0017474 -3019.5365 0 1788700 -3019.5365 -3019.5365 -2.222052 -2.6329709 -1.8006242 -2.2325609 -3019.5365 0 1788800 -3019.5365 -3019.5365 -0.21135417 -0.42832705 -0.23105384 0.025318381 -3019.5365 0 1788900 -3019.5365 -3019.5365 -0.13276304 -0.035228039 -0.075917436 -0.28714365 -3019.5365 0 1789000 -3019.5365 -3019.5365 0.0048908628 0.0025036283 0.007900488 0.0042684722 -3019.5365 0 1789100 -3019.5365 -3019.5365 -3.4423569e-06 -5.7133411e-06 -1.9295901e-06 -2.6841395e-06 -3019.5365 0 1789128 -3019.5365 -3019.5365 -3.4376333e-08 -9.5931176e-08 -1.5274782e-08 8.076957e-09 -3019.5365 0 Loop time of 3.7151 on 1 procs for 864 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 = -3019.23463449 -3019.53652802 -3019.53652802 Force two-norm initial, final = 40.3941 2.3078e-10 Force max component initial, final = 38.6445 9.11773e-11 Final line search alpha, max atom move = 1 9.11773e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2716 | 2.2716 | 2.2716 | 0.0 | 61.14 Neigh | 0.80764 | 0.80764 | 0.80764 | 0.0 | 21.74 Comm | 0.16838 | 0.16838 | 0.16838 | 0.0 | 4.53 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.04 Other | | 0.4656 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 304 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 : 1789128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789128 -3017.2336 -3017.2336 12416.123 -808.57404 16.803862 38040.14 -3017.2336 0 1789200 -3017.4861 -3017.4861 -205.63359 -284.70559 -249.6904 -82.504762 -3017.4861 0 1789300 -3017.4941 -3017.4941 -60.772402 -18.560617 -95.22714 -68.52945 -3017.4941 0 1789400 -3017.4943 -3017.4943 41.59587 199.77482 -111.84594 36.858731 -3017.4943 0 1789500 -3017.4943 -3017.4943 -19.040352 -43.891223 22.210164 -35.439996 -3017.4943 0 1789600 -3017.4943 -3017.4943 1.3190236 1.9814491 0.57602643 1.3995952 -3017.4943 0 1789700 -3017.4943 -3017.4943 0.09052254 -0.14185278 0.10409926 0.30932114 -3017.4943 0 1789800 -3017.4943 -3017.4943 -0.0033436037 0.0014174914 -0.032485411 0.021037109 -3017.4943 0 1789871 -3017.4943 -3017.4943 0.0007939608 0.0014731634 0.00023189 0.00067682896 -3017.4943 0 Loop time of 3.04133 on 1 procs for 743 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 = -3017.2336245 -3017.49429424 -3017.49429424 Force two-norm initial, final = 37.7385 7.74523e-06 Force max component initial, final = 36.1508 1.85519e-06 Final line search alpha, max atom move = 1 1.85519e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.135 | 2.135 | 2.135 | 0.0 | 70.20 Neigh | 0.52932 | 0.52932 | 0.52932 | 0.0 | 17.40 Comm | 0.096601 | 0.096601 | 0.096601 | 0.0 | 3.18 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.01747 | 0.01747 | 0.01747 | 0.0 | 0.57 Other | | 0.2626 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 221 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 : 1789871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789871 -3015.487 -3015.487 11115.573 -1238.7229 199.92483 34385.518 -3015.487 0 1789900 -3015.6776 -3015.6776 336.951 -4398.6802 223.5691 5185.9641 -3015.6776 0 1790000 -3015.6972 -3015.6972 66.979559 23.951358 71.43569 105.55163 -3015.6972 0 1790100 -3015.6975 -3015.6975 -23.673411 -18.120103 28.498183 -81.398314 -3015.6975 0 1790200 -3015.6976 -3015.6976 -6.1323688 11.729558 -14.87135 -15.255314 -3015.6976 0 1790300 -3015.6976 -3015.6976 1.9715311 2.7334565 2.6796479 0.50148897 -3015.6976 0 1790400 -3015.6976 -3015.6976 -0.11353662 -0.10936773 -0.027588412 -0.20365373 -3015.6976 0 1790500 -3015.6976 -3015.6976 0.063536167 0.066565133 0.13114042 -0.0070970481 -3015.6976 0 1790600 -3015.6976 -3015.6976 -0.0065148207 0.0021549624 -0.0039844433 -0.017714981 -3015.6976 0 1790700 -3015.6976 -3015.6976 -0.00015636615 0.00021094876 -0.00027919989 -0.00040084734 -3015.6976 0 1790800 -3015.6976 -3015.6976 -7.7317876e-06 -1.1882487e-05 5.2499631e-07 -1.1837872e-05 -3015.6976 0 1790900 -3015.6976 -3015.6976 -1.4053599e-06 -2.1179614e-06 -9.7287401e-07 -1.1252444e-06 -3015.6976 0 1790915 -3015.6976 -3015.6976 -2.4324932e-06 -2.6112504e-06 -1.7206574e-06 -2.9655718e-06 -3015.6976 0 Loop time of 4.04686 on 1 procs for 1044 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 = -3015.48700384 -3015.69756179 -3015.69756179 Force two-norm initial, final = 34.084 4.10939e-09 Force max component initial, final = 32.6961 2.81982e-09 Final line search alpha, max atom move = 1 2.81982e-09 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9267 | 2.9267 | 2.9267 | 0.0 | 72.32 Neigh | 0.57518 | 0.57518 | 0.57518 | 0.0 | 14.21 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 3.27 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.01 Modify | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 0.05 Other | | 0.4104 | | | 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: 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 = 221 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790915 -3014.003 -3014.003 9424.0762 -1631.804 330.28816 29573.745 -3014.003 0 1791000 -3014.1599 -3014.1599 -918.87315 -1942.9611 -281.41906 -532.23932 -3014.1599 0 1791100 -3014.161 -3014.161 47.491504 -138.1206 187.72435 92.870757 -3014.161 0 1791200 -3014.1611 -3014.1611 -7.0668997 49.166898 -13.076186 -57.291412 -3014.1611 0 1791300 -3014.1611 -3014.1611 -1.6812285 8.1047149 14.551446 -27.699846 -3014.1611 0 1791400 -3014.1611 -3014.1611 -0.77219824 -7.3054397 -1.9233303 6.9121753 -3014.1611 0 1791500 -3014.1611 -3014.1611 1.3191836 4.2194454 1.7238337 -1.9857284 -3014.1611 0 1791600 -3014.1611 -3014.1611 0.078404093 0.31275463 0.15265274 -0.23019509 -3014.1611 0 1791700 -3014.1611 -3014.1611 -3.8440009e-05 0.0044617604 -0.0013695114 -0.003207569 -3014.1611 0 1791800 -3014.1611 -3014.1611 -5.4729002e-06 -1.4858303e-05 -1.713866e-05 1.5578262e-05 -3014.1611 0 1791900 -3014.1611 -3014.1611 1.6236067e-06 -3.0309188e-07 2.8742594e-06 2.2996526e-06 -3014.1611 0 1791931 -3014.1611 -3014.1611 4.8087064e-07 3.8413186e-07 8.709268e-07 1.8755324e-07 -3014.1611 0 Loop time of 3.36629 on 1 procs for 1016 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 = -3014.00303068 -3014.16109691 -3014.16109691 Force two-norm initial, final = 29.3408 9.5657e-10 Force max component initial, final = 28.1355 8.28911e-10 Final line search alpha, max atom move = 1 8.28911e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4495 | 2.4495 | 2.4495 | 0.0 | 72.76 Neigh | 0.45259 | 0.45259 | 0.45259 | 0.0 | 13.44 Comm | 0.11993 | 0.11993 | 0.11993 | 0.0 | 3.56 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.02 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.05 Other | | 0.3421 | | | 10.16 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: 59660 ave 59660 max 59660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59660 Ave neighs/atom = 514.31 Neighbor list builds = 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 : 1791931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791931 -3012.7678 -3012.7678 7816.3819 -1743.8639 358.08306 24834.926 -3012.7678 0 1792000 -3012.879 -3012.879 -328.18611 -252.28184 -709.55759 -22.718904 -3012.879 0 1792100 -3012.8804 -3012.8804 6.6823292 0.26203759 1.3497686 18.435181 -3012.8804 0 1792200 -3012.8804 -3012.8804 4.6997734 -11.562772 9.8951564 15.766935 -3012.8804 0 1792300 -3012.8804 -3012.8804 -0.58471604 0.03512463 -1.1106666 -0.67860612 -3012.8804 0 1792400 -3012.8804 -3012.8804 -0.030015992 -0.10535737 0.076707111 -0.061397711 -3012.8804 0 1792500 -3012.8804 -3012.8804 0.00020600697 0.00060487264 -0.00015512124 0.00016826951 -3012.8804 0 1792600 -3012.8804 -3012.8804 7.4838338e-05 8.4251004e-05 1.2758824e-05 0.00012750519 -3012.8804 0 1792700 -3012.8804 -3012.8804 2.5825074e-06 -2.4559761e-07 6.1263254e-06 1.8667943e-06 -3012.8804 0 1792713 -3012.8804 -3012.8804 -6.4633386e-08 -6.915922e-07 -1.8566319e-07 6.8335523e-07 -3012.8804 0 Loop time of 3.17168 on 1 procs for 782 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 = -3012.76782832 -3012.88041905 -3012.88041905 Force two-norm initial, final = 24.653 9.52911e-10 Force max component initial, final = 23.638 6.58552e-10 Final line search alpha, max atom move = 1 6.58552e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1267 | 2.1267 | 2.1267 | 0.0 | 67.05 Neigh | 0.51452 | 0.51452 | 0.51452 | 0.0 | 16.22 Comm | 0.13555 | 0.13555 | 0.13555 | 0.0 | 4.27 Output | 0.016533 | 0.016533 | 0.016533 | 0.0 | 0.52 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.04 Other | | 0.3771 | | | 11.89 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: 59612 ave 59612 max 59612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59612 Ave neighs/atom = 513.897 Neighbor list builds = 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 : 1792713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792713 -3011.7713 -3011.7713 6335.542 -1536.364 331.60953 20211.38 -3011.7713 0 1792800 -3011.8459 -3011.8459 -341.1454 -101.65761 -633.94848 -287.83012 -3011.8459 0 1792900 -3011.8466 -3011.8466 16.730231 9.1927921 7.79335 33.204552 -3011.8466 0 1793000 -3011.8467 -3011.8467 5.1625463 -0.64882575 5.1792039 10.957261 -3011.8467 0 1793100 -3011.8467 -3011.8467 -14.148019 -37.842756 -5.916885 1.3155832 -3011.8467 0 1793200 -3011.8467 -3011.8467 -0.1553433 1.5346919 -0.92299389 -1.0777279 -3011.8467 0 1793240 -3011.8467 -3011.8467 0.25647255 0.22167338 0.57358245 -0.025838193 -3011.8467 0 Loop time of 2.26522 on 1 procs for 527 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 = -3011.771322 -3011.84665557 -3011.84665557 Force two-norm initial, final = 20.0604 0.000703335 Force max component initial, final = 19.2449 0.000546317 Final line search alpha, max atom move = 1 0.000546317 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4319 | 1.4319 | 1.4319 | 0.0 | 63.21 Neigh | 0.48369 | 0.48369 | 0.48369 | 0.0 | 21.35 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 5.19 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.04 Other | | 0.231 | | | 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: 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 = 226 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793240 -3011.0032 -3011.0032 4638.4441 -1557.9713 80.151334 15393.152 -3011.0032 0 1793300 -3011.0472 -3011.0472 515.47974 -294.60475 964.20548 876.83849 -3011.0472 0 1793400 -3011.0481 -3011.0481 0.76529763 -28.133517 -10.963151 41.39256 -3011.0481 0 1793500 -3011.0481 -3011.0481 -6.8563346 -6.0125975 -3.6831086 -10.873298 -3011.0481 0 1793600 -3011.0481 -3011.0481 0.037721574 0.093779567 0.23246444 -0.21307929 -3011.0481 0 1793700 -3011.0481 -3011.0481 0.0044241799 0.017779713 0.039444302 -0.043951476 -3011.0481 0 1793800 -3011.0481 -3011.0481 0.0043819484 0.0089780354 0.0023071959 0.0018606137 -3011.0481 0 1793900 -3011.0481 -3011.0481 0.00019133589 9.3939805e-05 9.0514415e-05 0.00038955344 -3011.0481 0 1794000 -3011.0481 -3011.0481 6.9075593e-06 8.2930378e-06 6.4737966e-06 5.9558435e-06 -3011.0481 0 1794083 -3011.0481 -3011.0481 -1.0555213e-08 -4.4275658e-09 -4.3725243e-09 -2.2865549e-08 -3011.0481 0 Loop time of 3.25488 on 1 procs for 843 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 = -3011.0031805 -3011.04814953 -3011.04814953 Force two-norm initial, final = 15.3173 5.57525e-11 Force max component initial, final = 14.662 2.17794e-11 Final line search alpha, max atom move = 1 2.17794e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4677 | 2.4677 | 2.4677 | 0.0 | 75.82 Neigh | 0.42764 | 0.42764 | 0.42764 | 0.0 | 13.14 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 3.19 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.04 Other | | 0.254 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1794083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794083 -3010.4524 -3010.4524 3425.7491 -969.13229 117.38569 11128.994 -3010.4524 0 1794100 -3010.4727 -3010.4727 -840.84752 -889.04026 -690.22322 -943.27908 -3010.4727 0 1794200 -3010.476 -3010.476 9.2996285 14.501688 4.375496 9.0217012 -3010.476 0 1794300 -3010.476 -3010.476 -2.9037729 -7.1062592 -2.490088 0.88502848 -3010.476 0 1794400 -3010.476 -3010.476 -0.80098168 -1.1819462 -0.25999325 -0.96100557 -3010.476 0 1794500 -3010.476 -3010.476 0.27323188 0.049832489 0.6199437 0.14991945 -3010.476 0 1794596 -3010.476 -3010.476 0.014304027 -0.00017979321 0.038632801 0.0044590737 -3010.476 0 Loop time of 2.13984 on 1 procs for 513 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 = -3010.4524178 -3010.4759897 -3010.4759897 Force two-norm initial, final = 11.0528 4.85354e-05 Force max component initial, final = 10.6031 3.68134e-05 Final line search alpha, max atom move = 1 3.68134e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5073 | 1.5073 | 1.5073 | 0.0 | 70.44 Neigh | 0.31321 | 0.31321 | 0.31321 | 0.0 | 14.64 Comm | 0.08712 | 0.08712 | 0.08712 | 0.0 | 4.07 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.05 Other | | 0.231 | | | 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: 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 = 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 : 1794596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794596 -3010.1108 -3010.1108 2100.2853 -699.34506 113.91825 6886.2828 -3010.1108 0 1794600 -3010.1136 -3010.1136 -6294.0412 -9218.22 -9608.5663 -55.337151 -3010.1136 0 1794700 -3010.1199 -3010.1199 -75.739166 -0.43758716 -219.29231 -7.4875966 -3010.1199 0 1794800 -3010.12 -3010.12 -52.097517 -106.70926 -7.1538929 -42.429396 -3010.12 0 1794900 -3010.12 -3010.12 0.47001125 -0.057374328 1.0840324 0.38337571 -3010.12 0 1795000 -3010.12 -3010.12 -0.37120963 0.24953365 -0.65088176 -0.7122808 -3010.12 0 1795100 -3010.12 -3010.12 0.29864921 0.70556781 0.84755271 -0.65717289 -3010.12 0 1795200 -3010.12 -3010.12 0.04741212 0.026060695 0.086343357 0.029832309 -3010.12 0 1795300 -3010.12 -3010.12 0.066250926 -0.11979522 0.44002897 -0.12148097 -3010.12 0 1795400 -3010.12 -3010.12 -8.0836737e-05 -6.9301991e-06 -0.0011586443 0.00092306432 -3010.12 0 1795500 -3010.12 -3010.12 -1.4915163e-06 3.9102281e-06 2.7015336e-06 -1.1086311e-05 -3010.12 0 1795597 -3010.12 -3010.12 4.5397182e-07 -5.0011616e-07 8.8352959e-07 9.7850201e-07 -3010.12 0 Loop time of 3.03618 on 1 procs for 1001 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 = -3010.11080857 -3010.11996229 -3010.11996229 Force two-norm initial, final = 6.84604 1.34751e-09 Force max component initial, final = 6.56209 9.32438e-10 Final line search alpha, max atom move = 1 9.32438e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3294 | 2.3294 | 2.3294 | 0.0 | 76.72 Neigh | 0.34192 | 0.34192 | 0.34192 | 0.0 | 11.26 Comm | 0.082557 | 0.082557 | 0.082557 | 0.0 | 2.72 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.05 Other | | 0.2802 | | | 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 = 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 : 1795597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795597 -3009.9747 -3009.9747 850.72317 -222.80426 87.212356 2687.7614 -3009.9747 0 1795600 -3009.9749 -3009.9749 991.05136 350.93859 170.80246 2451.413 -3009.9749 0 1795700 -3009.9762 -3009.9762 -34.8366 -38.134228 -19.332851 -47.042723 -3009.9762 0 1795800 -3009.9762 -3009.9762 -0.86527222 -1.4205919 -0.034393346 -1.1408314 -3009.9762 0 1795900 -3009.9762 -3009.9762 -0.16705571 -0.38933956 -0.64404309 0.53221552 -3009.9762 0 1796000 -3009.9762 -3009.9762 0.27220711 4.7239105 -2.0796393 -1.8276498 -3009.9762 0 1796100 -3009.9762 -3009.9762 -0.40848707 -0.37903234 -0.17479197 -0.67163691 -3009.9762 0 1796200 -3009.9762 -3009.9762 0.007161485 0.086190214 -0.087953111 0.023247352 -3009.9762 0 1796300 -3009.9762 -3009.9762 0.027001282 -0.063767365 0.057628958 0.087142252 -3009.9762 0 1796342 -3009.9762 -3009.9762 0.013385825 0.02948176 0.0061558099 0.0045199034 -3009.9762 0 Loop time of 2.78186 on 1 procs for 745 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 = -3009.97470225 -3009.97617967 -3009.97617967 Force two-norm initial, final = 2.67406 2.9875e-05 Force max component initial, final = 2.56153 2.80986e-05 Final line search alpha, max atom move = 1 2.80986e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0345 | 2.0345 | 2.0345 | 0.0 | 73.14 Neigh | 0.35085 | 0.35085 | 0.35085 | 0.0 | 12.61 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 4.51 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.04 Other | | 0.2695 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 118 Dangerous builds = 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 : 1796342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796342 -3010.0429 -3010.0429 -256.39533 294.8717 27.658263 -1091.716 -3010.0429 0 1796400 -3010.0432 -3010.0432 -24.483323 -31.736555 -27.630323 -14.083093 -3010.0432 0 1796500 -3010.0432 -3010.0432 -0.88752878 -1.8719393 -0.91102573 0.12037873 -3010.0432 0 1796600 -3010.0432 -3010.0432 -1.5339744 -1.4277169 -2.2727517 -0.90145469 -3010.0432 0 1796700 -3010.0432 -3010.0432 0.017958764 0.040241155 -0.26276834 0.27640348 -3010.0432 0 1796800 -3010.0432 -3010.0432 -0.1803956 -0.4193821 0.30836667 -0.43017136 -3010.0432 0 1796900 -3010.0432 -3010.0432 -0.017912633 0.0062395849 -0.031160631 -0.028816852 -3010.0432 0 1797000 -3010.0432 -3010.0432 -0.0058966789 -0.0078016627 -0.0017289997 -0.0081593745 -3010.0432 0 1797100 -3010.0432 -3010.0432 -5.4234418e-07 5.0300941e-06 3.5882822e-06 -1.0245409e-05 -3010.0432 0 1797200 -3010.0432 -3010.0432 -8.9530095e-07 -5.5568982e-07 -8.1549334e-07 -1.3147197e-06 -3010.0432 0 1797206 -3010.0432 -3010.0432 -1.3612452e-07 8.9247133e-08 -2.4028452e-07 -2.5733618e-07 -3010.0432 0 Loop time of 2.63049 on 1 procs for 864 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.04288106 -3010.04315904 -3010.04315904 Force two-norm initial, final = 1.1252 4.68343e-10 Force max component initial, final = 1.04049 2.45263e-10 Final line search alpha, max atom move = 1 2.45263e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1169 | 2.1169 | 2.1169 | 0.0 | 80.48 Neigh | 0.10141 | 0.10141 | 0.10141 | 0.0 | 3.86 Comm | 0.079621 | 0.079621 | 0.079621 | 0.0 | 3.03 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.01 Modify | 0.0013618 | 0.0013618 | 0.0013618 | 0.0 | 0.05 Other | | 0.3308 | | | 12.58 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: 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 = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797206 -3010.3146 -3010.3146 -1639.4902 376.70029 -141.81703 -5153.3538 -3010.3146 0 1797300 -3010.32 -3010.32 67.943195 204.72202 -55.24628 54.35384 -3010.32 0 1797400 -3010.32 -3010.32 -22.510363 -25.866146 -12.38729 -29.277652 -3010.32 0 1797500 -3010.32 -3010.32 -0.88880476 -0.74747492 -0.83085395 -1.0880854 -3010.32 0 1797600 -3010.32 -3010.32 -0.68314702 0.4379739 -0.38874543 -2.0986695 -3010.32 0 1797700 -3010.32 -3010.32 -0.0083630841 0.0057046885 0.050211971 -0.081005912 -3010.32 0 1797800 -3010.32 -3010.32 -0.012478559 -0.016348798 -0.016917855 -0.0041690226 -3010.32 0 1797900 -3010.32 -3010.32 1.8987449e-05 0.00096799071 0.00082787611 -0.0017389045 -3010.32 0 1798000 -3010.32 -3010.32 1.7817295e-05 3.3431901e-05 -2.1410096e-05 4.1430081e-05 -3010.32 0 1798092 -3010.32 -3010.32 1.5069239e-06 1.7446843e-06 8.4603986e-07 1.9300475e-06 -3010.32 0 Loop time of 2.36013 on 1 procs for 886 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 = -3010.31463792 -3010.32003731 -3010.32003731 Force two-norm initial, final = 5.11197 2.62147e-09 Force max component initial, final = 4.91148 1.83945e-09 Final line search alpha, max atom move = 1 1.83945e-09 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6989 | 1.6989 | 1.6989 | 0.0 | 71.98 Neigh | 0.34104 | 0.34104 | 0.34104 | 0.0 | 14.45 Comm | 0.08722 | 0.08722 | 0.08722 | 0.0 | 3.70 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.05 Other | | 0.2315 | | | 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: 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 = 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 : 1798092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798092 -3010.7937 -3010.7937 -2747.6523 850.44143 -139.66874 -8953.7296 -3010.7937 0 1798100 -3010.8049 -3010.8049 -286.8288 -397.73118 310.09186 -772.84707 -3010.8049 0 1798200 -3010.8102 -3010.8102 111.06025 150.33612 -17.531844 200.37646 -3010.8102 0 1798300 -3010.8103 -3010.8103 24.393398 69.808734 -21.631536 25.002997 -3010.8103 0 1798400 -3010.8103 -3010.8103 -0.55152998 -5.4366849 10.610776 -6.8286808 -3010.8103 0 1798500 -3010.8103 -3010.8103 2.7313833 4.8584456 1.8272139 1.5084904 -3010.8103 0 1798600 -3010.8103 -3010.8103 -0.32593489 -0.55185384 -0.12003217 -0.30591865 -3010.8103 0 1798700 -3010.8103 -3010.8103 0.013550646 0.00093378199 -0.030736197 0.070454354 -3010.8103 0 1798800 -3010.8103 -3010.8103 0.00015592453 0.0024916395 0.0030901891 -0.005114055 -3010.8103 0 1798900 -3010.8103 -3010.8103 4.9218886e-07 -1.565435e-06 1.1019759e-05 -7.9777576e-06 -3010.8103 0 1799000 -3010.8103 -3010.8103 5.1987059e-08 -2.1010572e-08 3.6640194e-08 1.4033156e-07 -3010.8103 0 1799046 -3010.8103 -3010.8103 -2.614683e-07 -3.2364946e-07 -7.7875966e-08 -3.8287947e-07 -3010.8103 0 Loop time of 3.17172 on 1 procs for 954 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 = -3010.79368889 -3010.81032225 -3010.81032225 Force two-norm initial, final = 8.89575 5.09546e-10 Force max component initial, final = 8.53268 3.64874e-10 Final line search alpha, max atom move = 1 3.64874e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5009 | 2.5009 | 2.5009 | 0.0 | 78.85 Neigh | 0.31785 | 0.31785 | 0.31785 | 0.0 | 10.02 Comm | 0.082034 | 0.082034 | 0.082034 | 0.0 | 2.59 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.04 Other | | 0.2693 | | | 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: 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 = 178 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799046 -3011.4879 -3011.4879 -3902.1135 1053.3495 -85.354012 -12674.336 -3011.4879 0 1799100 -3011.5203 -3011.5203 27.99439 -183.32831 44.686542 222.62493 -3011.5203 0 1799200 -3011.5219 -3011.5219 -39.716613 -37.983983 -38.470759 -42.695097 -3011.5219 0 1799300 -3011.522 -3011.522 -35.446561 -59.905068 -32.387623 -14.046993 -3011.522 0 1799400 -3011.522 -3011.522 1.5661876 4.4232265 -0.41707054 0.69240697 -3011.522 0 1799500 -3011.522 -3011.522 0.23950335 0.99554187 -0.49579288 0.21876105 -3011.522 0 1799600 -3011.522 -3011.522 0.3217299 0.21581092 0.57752801 0.17185078 -3011.522 0 1799700 -3011.522 -3011.522 0.05683068 0.28047899 0.036303361 -0.14629031 -3011.522 0 1799782 -3011.522 -3011.522 -0.019695661 0.16453396 0.057778693 -0.28139964 -3011.522 0 Loop time of 1.86486 on 1 procs for 736 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 = -3011.48787368 -3011.52197772 -3011.52197772 Force two-norm initial, final = 12.5824 0.000319835 Force max component initial, final = 12.0764 0.000268123 Final line search alpha, max atom move = 1 0.000268123 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2431 | 1.2431 | 1.2431 | 0.0 | 66.66 Neigh | 0.38038 | 0.38038 | 0.38038 | 0.0 | 20.40 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 5.46 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.05 Other | | 0.1383 | | | 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: 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 = 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 : 1799782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799782 -3012.4067 -3012.4067 -5107.7381 1288.0224 -289.79402 -16321.443 -3012.4067 0 1799800 -3012.4559 -3012.4559 223.0988 74.155041 844.37631 -249.23495 -3012.4559 0 1799900 -3012.4648 -3012.4648 -133.1821 -55.562152 -172.138 -171.84615 -3012.4648 0 1800000 -3012.4649 -3012.4649 8.9523255 10.69889 2.4701213 13.687965 -3012.4649 0 1800100 -3012.4649 -3012.4649 -5.4231416 -30.512245 19.147633 -4.9048125 -3012.4649 0 1800200 -3012.4649 -3012.4649 3.7899355 6.3972588 11.63729 -6.6647424 -3012.4649 0 1800300 -3012.4649 -3012.4649 -2.1159683 0.12997095 -0.84638892 -5.631487 -3012.4649 0 1800400 -3012.4649 -3012.4649 0.61044013 1.9151074 -0.22645222 0.1426652 -3012.4649 0 1800500 -3012.4649 -3012.4649 -0.033917117 -0.064444139 -0.0079470259 -0.029360186 -3012.4649 0 1800600 -3012.4649 -3012.4649 -0.0073078188 -0.010744663 -0.065690861 0.054512068 -3012.4649 0 1800700 -3012.4649 -3012.4649 0.007883105 0.058465575 -0.0059552032 -0.028861057 -3012.4649 0 1800800 -3012.4649 -3012.4649 -0.0016015699 0.068493963 -0.025121936 -0.048176737 -3012.4649 0 1800900 -3012.4649 -3012.4649 -8.9781022e-06 8.7886615e-05 -0.00011808656 3.265635e-06 -3012.4649 0 1801000 -3012.4649 -3012.4649 2.0066754e-08 1.8380022e-07 -1.2608044e-07 2.480476e-09 -3012.4649 0 1801036 -3012.4649 -3012.4649 2.6830849e-08 7.3720807e-08 -2.043482e-08 2.7206559e-08 -3012.4649 0 Loop time of 4.17265 on 1 procs for 1254 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 = -3012.40672088 -3012.46489377 -3012.46489377 Force two-norm initial, final = 16.2058 1.00496e-10 Force max component initial, final = 15.5478 7.0203e-11 Final line search alpha, max atom move = 1 7.0203e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9904 | 2.9904 | 2.9904 | 0.0 | 71.67 Neigh | 0.53234 | 0.53234 | 0.53234 | 0.0 | 12.76 Comm | 0.1429 | 0.1429 | 0.1429 | 0.0 | 3.42 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.01 Modify | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.04 Other | | 0.5048 | | | 12.10 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: 59591 ave 59591 max 59591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59591 Ave neighs/atom = 513.716 Neighbor list builds = 230 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801036 -3013.562 -3013.562 -6264.9315 1404.0475 -285.99157 -19912.85 -3013.562 0 1801100 -3013.648 -3013.648 -239.68346 -1554.5073 680.89204 154.56487 -3013.648 0 1801200 -3013.6502 -3013.6502 51.565236 42.316796 128.27447 -15.895558 -3013.6502 0 1801300 -3013.6503 -3013.6503 -8.9976252 -26.845362 23.703471 -23.850985 -3013.6503 0 1801400 -3013.6503 -3013.6503 9.6283995 10.692505 11.584489 6.6082048 -3013.6503 0 1801500 -3013.6503 -3013.6503 2.0077769 0.63847548 -2.1165205 7.5013757 -3013.6503 0 1801600 -3013.6503 -3013.6503 1.3652482 1.0509879 1.4007523 1.6440045 -3013.6503 0 1801700 -3013.6503 -3013.6503 1.2092675 1.9572996 1.3143391 0.35616383 -3013.6503 0 1801800 -3013.6503 -3013.6503 -0.02783843 -0.0052589361 -0.030691181 -0.047565172 -3013.6503 0 1801890 -3013.6503 -3013.6503 0.0010282179 0.00014209898 0.0003485934 0.0025939612 -3013.6503 0 Loop time of 2.91501 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 = -3013.56203122 -3013.65030447 -3013.65030447 Force two-norm initial, final = 19.7647 2.94208e-06 Force max component initial, final = 18.9632 2.47025e-06 Final line search alpha, max atom move = 1 2.47025e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9631 | 1.9631 | 1.9631 | 0.0 | 67.35 Neigh | 0.61688 | 0.61688 | 0.61688 | 0.0 | 21.16 Comm | 0.095301 | 0.095301 | 0.095301 | 0.0 | 3.27 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.017168 | 0.017168 | 0.017168 | 0.0 | 0.59 Other | | 0.2222 | | | 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: 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 = 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 : 1801890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801890 -3014.9631 -3014.9631 -7488.5139 1340.6893 -292.18154 -23514.049 -3014.9631 0 1801900 -3015.0568 -3015.0568 -8219.4761 -19030.178 -4588.4567 -1039.7933 -3015.0568 0 1802000 -3015.0878 -3015.0878 431.70089 866.42949 -651.59361 1080.2668 -3015.0878 0 1802100 -3015.0881 -3015.0881 18.496096 -8.4108151 40.950415 22.948687 -3015.0881 0 1802200 -3015.0881 -3015.0881 10.515703 47.537892 -44.528313 28.53753 -3015.0881 0 1802300 -3015.0881 -3015.0881 1.8674816 0.16597647 2.6975439 2.7389245 -3015.0881 0 1802400 -3015.0881 -3015.0881 -0.16892489 1.9388011 0.068076359 -2.5136521 -3015.0881 0 1802500 -3015.0881 -3015.0881 0.10131782 0.052223446 0.14242622 0.1093038 -3015.0881 0 1802600 -3015.0881 -3015.0881 -0.0029229082 -0.0030026233 -0.0032906374 -0.0024754637 -3015.0881 0 1802700 -3015.0881 -3015.0881 5.4650141e-07 4.1400101e-07 5.5523248e-07 6.7027075e-07 -3015.0881 0 1802742 -3015.0881 -3015.0881 2.2652472e-06 1.7623078e-06 4.1875699e-06 8.4586408e-07 -3015.0881 0 Loop time of 2.1501 on 1 procs for 852 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 = -3014.96308807 -3015.08812017 -3015.08812017 Force two-norm initial, final = 23.3187 4.41004e-09 Force max component initial, final = 22.3843 3.98483e-09 Final line search alpha, max atom move = 1 3.98483e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 65.00 Neigh | 0.38826 | 0.38826 | 0.38826 | 0.0 | 18.06 Comm | 0.096546 | 0.096546 | 0.096546 | 0.0 | 4.49 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.06 Other | | 0.2663 | | | 12.39 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 = 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 : 1802742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802742 -3016.6172 -3016.6172 -8680.5784 1161.9458 -373.50381 -26830.177 -3016.6172 0 1802800 -3016.7783 -3016.7783 -2943.4374 -752.71348 -5572.5718 -2505.0268 -3016.7783 0 1802900 -3016.7835 -3016.7835 27.763968 -81.28443 104.84916 59.727177 -3016.7835 0 1803000 -3016.7837 -3016.7837 -10.052844 -33.570894 1.5765218 1.8358394 -3016.7837 0 1803100 -3016.7837 -3016.7837 -2.3173468 6.6528019 -13.335976 -0.2688662 -3016.7837 0 1803200 -3016.7837 -3016.7837 3.9515131 14.449297 -6.9296656 4.3349084 -3016.7837 0 1803300 -3016.7837 -3016.7837 -0.24775107 -0.4021719 0.24724566 -0.58832698 -3016.7837 0 1803400 -3016.7837 -3016.7837 -0.038777434 -0.21515094 -0.27860119 0.37741983 -3016.7837 0 1803500 -3016.7837 -3016.7837 0.0004177604 -0.0016120409 -0.0014100664 0.0042753885 -3016.7837 0 1803600 -3016.7837 -3016.7837 9.457796e-06 0.0012029987 -0.00025327513 -0.00092135018 -3016.7837 0 1803613 -3016.7837 -3016.7837 -0.00083550972 -0.00040768633 -0.0011381923 -0.00096065048 -3016.7837 0 Loop time of 2.5649 on 1 procs for 871 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 = -3016.61719079 -3016.78373913 -3016.78373913 Force two-norm initial, final = 26.5997 1.49887e-06 Force max component initial, final = 25.53 1.08256e-06 Final line search alpha, max atom move = 1 1.08256e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7558 | 1.7558 | 1.7558 | 0.0 | 68.46 Neigh | 0.42098 | 0.42098 | 0.42098 | 0.0 | 16.41 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 4.72 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.05 Other | | 0.2655 | | | 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: 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 = 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 : 1803613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803613 -3018.5233 -3018.5233 -9742.4246 828.68036 -130.22519 -29925.729 -3018.5233 0 1803700 -3018.7291 -3018.7291 1409.6888 2301.1118 643.64448 1284.31 -3018.7291 0 1803800 -3018.733 -3018.733 45.171714 75.02176 16.497002 43.996379 -3018.733 0 1803900 -3018.7331 -3018.7331 18.070584 24.27301 20.271822 9.6669215 -3018.7331 0 1804000 -3018.7331 -3018.7331 3.5369514 2.4647351 1.6327986 6.5133205 -3018.7331 0 1804039 -3018.7331 -3018.7331 -0.28767067 -0.31223515 -0.087425603 -0.46335124 -3018.7331 0 Loop time of 1.87695 on 1 procs for 426 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 = -3018.52328541 -3018.73312166 -3018.73312166 Force two-norm initial, final = 29.6505 0.00076766 Force max component initial, final = 28.4613 0.000440688 Final line search alpha, max atom move = 1 0.000440688 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 59.10 Neigh | 0.53813 | 0.53813 | 0.53813 | 0.0 | 28.67 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 5.39 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.03 Other | | 0.1278 | | | 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: 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 = 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 : 1804039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804039 -3020.6559 -3020.6559 -10569.022 255.86046 20.414784 -31983.341 -3020.6559 0 1804100 -3020.8951 -3020.8951 -297.80629 -861.91379 -139.1867 107.68162 -3020.8951 0 1804200 -3020.9033 -3020.9033 -262.77517 -772.30012 133.66446 -149.68984 -3020.9033 0 1804300 -3020.9038 -3020.9038 8.7322809 10.852497 4.8795943 10.464751 -3020.9038 0 1804400 -3020.9039 -3020.9039 -1.066245 -3.003043 0.77348083 -0.96917294 -3020.9039 0 1804500 -3020.9039 -3020.9039 5.8390748 4.3593167 23.048686 -9.8907786 -3020.9039 0 1804600 -3020.9039 -3020.9039 0.2605009 0.49790897 -0.82937395 1.1129677 -3020.9039 0 1804700 -3020.9039 -3020.9039 0.098540171 0.10369335 -0.078070646 0.26999781 -3020.9039 0 1804800 -3020.9039 -3020.9039 0.0020775125 -0.001704652 -0.0030034985 0.010940688 -3020.9039 0 1804889 -3020.9039 -3020.9039 -0.0017834821 0.0029104454 0.0045474127 -0.012808304 -3020.9039 0 Loop time of 2.36667 on 1 procs for 850 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 = -3020.65590603 -3020.90386212 -3020.90386212 Force two-norm initial, final = 31.7099 1.93986e-05 Force max component initial, final = 30.4014 1.21754e-05 Final line search alpha, max atom move = 1 1.21754e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.58 | 1.58 | 1.58 | 0.0 | 66.76 Neigh | 0.48912 | 0.48912 | 0.48912 | 0.0 | 20.67 Comm | 0.097528 | 0.097528 | 0.097528 | 0.0 | 4.12 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.013308 | 0.013308 | 0.013308 | 0.0 | 0.56 Other | | 0.1864 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 228 Dangerous builds = 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 : 1804889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804889 -3022.9483 -3022.9483 -11037.967 -733.83892 519.67989 -32899.741 -3022.9483 0 1804900 -3023.1614 -3023.1614 -4202.8479 -4956.989 -6213.1636 -1438.3911 -3023.1614 0 1805000 -3023.2166 -3023.2166 -425.46001 -177.80853 -959.53571 -139.03578 -3023.2166 0 1805100 -3023.2169 -3023.2169 -391.8553 -412.44324 -533.95725 -229.16542 -3023.2169 0 1805200 -3023.217 -3023.217 -9.8388139 7.3459861 -33.387214 -3.475214 -3023.217 0 1805300 -3023.217 -3023.217 -9.8137746 -25.364829 18.959638 -23.036133 -3023.217 0 1805400 -3023.217 -3023.217 -0.24023382 1.6491536 -4.3098221 1.939967 -3023.217 0 1805500 -3023.217 -3023.217 0.081545708 0.04186111 -0.031585194 0.23436121 -3023.217 0 1805600 -3023.217 -3023.217 3.0822328e-05 -0.0018603842 -0.0021624312 0.0041152824 -3023.217 0 1805700 -3023.217 -3023.217 -1.6665917e-05 -0.00013957859 5.7533434e-05 3.2047407e-05 -3023.217 0 1805786 -3023.217 -3023.217 -1.3847781e-06 -4.963298e-06 -2.1281913e-06 2.937155e-06 -3023.217 0 Loop time of 3.23592 on 1 procs for 897 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3022.94829016 -3023.21700424 -3023.21700424 Force two-norm initial, final = 32.6602 8.21549e-09 Force max component initial, final = 31.2542 4.71172e-09 Final line search alpha, max atom move = 1 4.71172e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2038 | 2.2038 | 2.2038 | 0.0 | 68.10 Neigh | 0.56996 | 0.56996 | 0.56996 | 0.0 | 17.61 Comm | 0.12314 | 0.12314 | 0.12314 | 0.0 | 3.81 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.04 Other | | 0.3373 | | | 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: 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 = 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 : 1805786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805786 -3025.267 -3025.267 -10983.249 -2032.9216 1110.141 -32026.965 -3025.267 0 1805800 -3025.4726 -3025.4726 -1205.0493 124.02123 -4224.7644 485.59523 -3025.4726 0 1805900 -3025.5255 -3025.5255 -85.774841 310.53859 -294.04121 -273.82191 -3025.5255 0 1806000 -3025.5259 -3025.5259 7.3401596 34.212698 -44.036828 31.844608 -3025.5259 0 1806100 -3025.5259 -3025.5259 -6.3515096 8.1329657 -17.588359 -9.5991355 -3025.5259 0 1806200 -3025.5259 -3025.5259 -3.161798 -5.373958 -1.7022124 -2.4092237 -3025.5259 0 1806300 -3025.5259 -3025.5259 3.9044957 2.9193698 6.5163288 2.2777886 -3025.5259 0 1806400 -3025.5259 -3025.5259 -1.1074987 -1.1730427 -0.49098131 -1.6584722 -3025.5259 0 1806500 -3025.5259 -3025.5259 0.15103641 0.34377928 -0.22240695 0.33173689 -3025.5259 0 1806600 -3025.5259 -3025.5259 0.0022491569 0.043978168 0.010580853 -0.04781155 -3025.5259 0 1806661 -3025.5259 -3025.5259 0.0024554853 -0.0051059291 -0.0014011014 0.013873486 -3025.5259 0 Loop time of 3.27741 on 1 procs for 875 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 = -3025.2669506 -3025.52590187 -3025.52590187 Force two-norm initial, final = 31.8834 2.55402e-05 Force max component initial, final = 30.4072 1.3173e-05 Final line search alpha, max atom move = 1 1.3173e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3361 | 2.3361 | 2.3361 | 0.0 | 71.28 Neigh | 0.53942 | 0.53942 | 0.53942 | 0.0 | 16.46 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 3.49 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.04 Other | | 0.2859 | | | 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: 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 = 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 : 1806661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806661 -3027.3985 -3027.3985 -10001.692 -3523.6119 2109.8194 -28591.285 -3027.3985 0 1806700 -3027.5891 -3027.5891 4662.1933 5422.4108 4882.4724 3681.6967 -3027.5891 0 1806800 -3027.6032 -3027.6032 -25.853037 -18.383354 -26.979321 -32.196437 -3027.6032 0 1806900 -3027.6033 -3027.6033 -19.920123 -111.20485 14.660761 36.783718 -3027.6033 0 1807000 -3027.6033 -3027.6033 33.536222 80.611255 74.1376 -54.140188 -3027.6033 0 1807100 -3027.6033 -3027.6033 -4.8122429 -8.8719866 1.7921162 -7.3568584 -3027.6033 0 1807200 -3027.6033 -3027.6033 -1.9459574 -4.6985278 -0.90849688 -0.23084749 -3027.6033 0 1807300 -3027.6033 -3027.6033 -0.48451308 -0.1842401 1.0634339 -2.3327331 -3027.6033 0 1807400 -3027.6033 -3027.6033 -0.078569465 0.01009268 0.090707679 -0.33650875 -3027.6033 0 1807500 -3027.6033 -3027.6033 -0.00030701964 0.00081625828 -0.002103092 0.00036577478 -3027.6033 0 1807600 -3027.6033 -3027.6033 -2.1121672e-05 -1.5058679e-05 -3.0010724e-05 -1.8295612e-05 -3027.6033 0 1807700 -3027.6033 -3027.6033 -5.1161095e-06 -1.2754296e-05 -2.701746e-05 2.4423427e-05 -3027.6033 0 1807800 -3027.6033 -3027.6033 -1.1847295e-07 -2.6616847e-08 -2.3375537e-08 -3.0542648e-07 -3027.6033 0 1807900 -3027.6033 -3027.6033 -1.5593037e-07 -2.4383975e-07 -2.9929446e-08 -1.940219e-07 -3027.6033 0 1807924 -3027.6033 -3027.6033 8.3369149e-08 8.8756769e-08 1.4627504e-07 1.5075636e-08 -3027.6033 0 Loop time of 3.39041 on 1 procs for 1263 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 = -3027.39849681 -3027.60332277 -3027.60332277 Force two-norm initial, final = 28.6678 1.66292e-10 Force max component initial, final = 27.1301 1.38728e-10 Final line search alpha, max atom move = 1 1.38728e-10 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4376 | 2.4376 | 2.4376 | 0.0 | 71.90 Neigh | 0.53775 | 0.53775 | 0.53775 | 0.0 | 15.86 Comm | 0.10772 | 0.10772 | 0.10772 | 0.0 | 3.18 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.01 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.05 Other | | 0.3052 | | | 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: 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 = 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 : 1807924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807924 -3029.0491 -3029.0491 -7613.2603 -4955.503 3401.9582 -21286.236 -3029.0491 0 1808000 -3029.1608 -3029.1608 -64.116953 -50.513301 -35.561728 -106.27583 -3029.1608 0 1808100 -3029.163 -3029.163 82.329269 153.49922 -7.6914306 101.18001 -3029.163 0 1808200 -3029.1631 -3029.1631 13.196196 1.4549854 24.244886 13.888718 -3029.1631 0 1808300 -3029.1631 -3029.1631 -0.32569052 0.062211664 0.14594452 -1.1852278 -3029.1631 0 1808400 -3029.1631 -3029.1631 0.28856574 1.3335014 -1.5385202 1.070716 -3029.1631 0 1808439 -3029.1631 -3029.1631 -0.0014468864 -0.13695975 0.2169959 -0.084376811 -3029.1631 0 Loop time of 1.58728 on 1 procs for 515 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 = -3029.04905836 -3029.1630636 -3029.1630636 Force two-norm initial, final = 21.9314 0.000268528 Force max component initial, final = 20.1887 0.000205716 Final line search alpha, max atom move = 1 0.000205716 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0953 | 1.0953 | 1.0953 | 0.0 | 69.01 Neigh | 0.32139 | 0.32139 | 0.32139 | 0.0 | 20.25 Comm | 0.071724 | 0.071724 | 0.071724 | 0.0 | 4.52 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.04 Other | | 0.09805 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 212 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808439 -3029.9399 -3029.9399 -4237.2485 -6426.0225 4976.5586 -11262.282 -3029.9399 0 1808500 -3029.9699 -3029.9699 -91.799087 -136.66618 226.75218 -365.48326 -3029.9699 0 1808600 -3029.9712 -3029.9712 -10.740421 -21.458207 -11.481102 0.71804708 -3029.9712 0 1808700 -3029.9712 -3029.9712 15.91549 28.609186 21.142548 -2.0052653 -3029.9712 0 1808800 -3029.9712 -3029.9712 -2.2525608 -2.8995061 1.2568249 -5.1150013 -3029.9712 0 1808900 -3029.9712 -3029.9712 -0.92255964 -0.23170881 -1.3916027 -1.1443674 -3029.9712 0 1809000 -3029.9712 -3029.9712 0.27266267 0.42386632 -0.050690606 0.4448123 -3029.9712 0 1809095 -3029.9712 -3029.9712 0.163885 0.058363245 0.13780859 0.29548318 -3029.9712 0 Loop time of 1.81095 on 1 procs for 656 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 = -3029.93993638 -3029.97120039 -3029.97120039 Force two-norm initial, final = 13.5968 0.000344341 Force max component initial, final = 10.6779 0.000280164 Final line search alpha, max atom move = 1 0.000280164 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1878 | 1.1878 | 1.1878 | 0.0 | 65.59 Neigh | 0.39048 | 0.39048 | 0.39048 | 0.0 | 21.56 Comm | 0.098547 | 0.098547 | 0.098547 | 0.0 | 5.44 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.04 Other | | 0.1332 | | | 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: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 215 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809095 -3029.9723 -3029.9723 -366.09813 -7049.568 6369.6296 -418.35596 -3029.9723 0 1809100 -3029.9736 -3029.9736 -75.878191 -247.52291 4.2983118 15.590028 -3029.9736 0 1809200 -3029.9736 -3029.9736 9.3385766 0.87050471 10.422152 16.723073 -3029.9736 0 1809300 -3029.9736 -3029.9736 0.3154233 0.30248923 0.43073835 0.21304233 -3029.9736 0 1809400 -3029.9736 -3029.9736 0.012344634 0.30822909 0.030599145 -0.30179433 -3029.9736 0 1809500 -3029.9736 -3029.9736 0.010653337 -0.34632966 0.033563069 0.3447266 -3029.9736 0 1809600 -3029.9736 -3029.9736 0.012692838 0.02728487 0.032629505 -0.02183586 -3029.9736 0 1809700 -3029.9736 -3029.9736 -0.010053261 -0.037663735 -0.013514443 0.021018395 -3029.9736 0 1809800 -3029.9736 -3029.9736 0.00012587788 0.00035592885 4.5885516e-05 -2.4180743e-05 -3029.9736 0 1809900 -3029.9736 -3029.9736 -2.573514e-07 -3.8953214e-06 4.9120895e-06 -1.7888223e-06 -3029.9736 0 1809931 -3029.9736 -3029.9736 -1.9555326e-07 4.903231e-08 -1.0896569e-07 -5.267264e-07 -3029.9736 0 Loop time of 2.34618 on 1 procs for 836 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 = -3029.97229723 -3029.97359749 -3029.97359749 Force two-norm initial, final = 9.01526 6.63338e-10 Force max component initial, final = 6.68261 4.99304e-10 Final line search alpha, max atom move = 1 4.99304e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9056 | 1.9056 | 1.9056 | 0.0 | 81.22 Neigh | 0.081438 | 0.081438 | 0.081438 | 0.0 | 3.47 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 4.27 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.05 Other | | 0.2576 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809931 -3029.2965 -3029.2965 3519.7872 -6729.4104 7276.5342 10012.238 -3029.2965 0 1810000 -3029.3196 -3029.3196 -394.79178 -47.703749 -806.16564 -330.50594 -3029.3196 0 1810100 -3029.32 -3029.32 -187.76206 -150.15672 -327.3881 -85.741356 -3029.32 0 1810200 -3029.3201 -3029.3201 -4.6050847 -12.418935 -0.38066603 -1.0156526 -3029.3201 0 1810300 -3029.3201 -3029.3201 -1.3333231 -2.0315326 0.32270296 -2.2911396 -3029.3201 0 1810400 -3029.3201 -3029.3201 -0.12666074 0.13057339 -0.66548748 0.15493187 -3029.3201 0 1810500 -3029.3201 -3029.3201 -0.013494838 -0.066894155 0.039280877 -0.012871236 -3029.3201 0 1810600 -3029.3201 -3029.3201 -0.02002866 -0.055597223 -0.027486335 0.022997578 -3029.3201 0 1810700 -3029.3201 -3029.3201 0.010434999 0.0037399416 0.020841509 0.0067235453 -3029.3201 0 1810755 -3029.3201 -3029.3201 0.0023638358 -0.0048977322 0.0072357318 0.0047535078 -3029.3201 0 Loop time of 2.84439 on 1 procs for 824 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.29654198 -3029.32006472 -3029.32006472 Force two-norm initial, final = 13.6932 1.15213e-05 Force max component initial, final = 9.49093 6.8587e-06 Final line search alpha, max atom move = 1 6.8587e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0219 | 2.0219 | 2.0219 | 0.0 | 71.08 Neigh | 0.38266 | 0.38266 | 0.38266 | 0.0 | 13.45 Comm | 0.14099 | 0.14099 | 0.14099 | 0.0 | 4.96 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.05 Other | | 0.2972 | | | 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: 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 = 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 : 1810755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810755 -3030.256 -3030.256 -5054.7046 -1010.3 -446.00445 -13707.809 -3030.256 0 1810800 -3030.2987 -3030.2987 547.68788 908.43904 297.23384 437.39076 -3030.2987 0 1810900 -3030.3011 -3030.3011 134.43495 547.04595 -289.73205 145.99095 -3030.3011 0 1811000 -3030.3012 -3030.3012 -23.385831 10.606461 -75.050375 -5.7135772 -3030.3012 0 1811100 -3030.3012 -3030.3012 -6.2603403 -13.664324 2.1620225 -7.2787197 -3030.3012 0 1811200 -3030.3012 -3030.3012 -0.17949828 -0.53318124 0.33396547 -0.33927908 -3030.3012 0 1811300 -3030.3012 -3030.3012 -0.22033088 -0.61888592 0.15411397 -0.19622069 -3030.3012 0 1811400 -3030.3012 -3030.3012 0.48299185 0.19298893 0.50464019 0.75134642 -3030.3012 0 1811434 -3030.3012 -3030.3012 -0.12648308 0.24538609 -0.33971375 -0.28512157 -3030.3012 0 Loop time of 2.07285 on 1 procs for 679 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 = -3030.25595052 -3030.30118361 -3030.30118361 Force two-norm initial, final = 13.6672 0.000650194 Force max component initial, final = 12.9959 0.000321987 Final line search alpha, max atom move = 1 0.000321987 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 67.05 Neigh | 0.40135 | 0.40135 | 0.40135 | 0.0 | 19.36 Comm | 0.072807 | 0.072807 | 0.072807 | 0.0 | 3.51 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.04 Other | | 0.2077 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1811434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811434 -3029.3396 -3029.3396 4912.1352 -6862.1945 7895.0543 13703.546 -3029.3396 0 1811500 -3029.3819 -3029.3819 -67.319221 -109.24252 -60.616141 -32.099002 -3029.3819 0 1811600 -3029.3829 -3029.3829 225.94158 429.68451 418.94569 -170.80547 -3029.3829 0 1811700 -3029.383 -3029.383 -20.266346 -35.026478 -10.788813 -14.983747 -3029.383 0 1811800 -3029.383 -3029.383 -0.01966991 -0.69912222 -0.10513244 0.74524494 -3029.383 0 1811900 -3029.383 -3029.383 -4.4484086 -10.242474 0.13418432 -3.2369358 -3029.383 0 1812000 -3029.383 -3029.383 -1.5462507 1.1810273 -2.9543879 -2.8653917 -3029.383 0 1812071 -3029.383 -3029.383 0.11521576 0.14924565 0.0035698769 0.19283175 -3029.383 0 Loop time of 1.87128 on 1 procs for 637 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.33959716 -3029.38297762 -3029.38297762 Force two-norm initial, final = 16.877 0.000556447 Force max component initial, final = 12.9891 0.000182768 Final line search alpha, max atom move = 1 0.000182768 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 64.15 Neigh | 0.42735 | 0.42735 | 0.42735 | 0.0 | 22.84 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 5.92 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.04 Other | | 0.1318 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 218 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812071 -3028.1942 -3028.1942 6389.0068 -5816.888 7478.0698 17505.839 -3028.1942 0 1812100 -3028.2545 -3028.2545 426.2985 214.26425 1062.035 2.5962415 -3028.2545 0 1812200 -3028.2591 -3028.2591 102.51016 219.17529 37.315853 51.039349 -3028.2591 0 1812300 -3028.2592 -3028.2592 -43.952732 34.259015 -102.09818 -64.019029 -3028.2592 0 1812400 -3028.2592 -3028.2592 3.2402339 17.32472 -1.9343159 -5.6697023 -3028.2592 0 1812500 -3028.2592 -3028.2592 -28.431847 -29.278056 -44.320697 -11.696789 -3028.2592 0 1812600 -3028.2592 -3028.2592 3.1573544 10.80215 1.5781767 -2.9082637 -3028.2592 0 1812700 -3028.2592 -3028.2592 0.061713878 1.0509507 0.71188925 -1.5776983 -3028.2592 0 1812800 -3028.2592 -3028.2592 -0.19860339 -0.18985141 -0.89590544 0.48994667 -3028.2592 0 1812885 -3028.2592 -3028.2592 0.0028878122 0.0012032169 0.011297631 -0.003837411 -3028.2592 0 Loop time of 2.70767 on 1 procs for 814 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 = -3028.19419109 -3028.25917155 -3028.25917155 Force two-norm initial, final = 19.5805 1.78659e-05 Force max component initial, final = 16.5964 1.07121e-05 Final line search alpha, max atom move = 1 1.07121e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7336 | 1.7336 | 1.7336 | 0.0 | 64.03 Neigh | 0.60446 | 0.60446 | 0.60446 | 0.0 | 22.32 Comm | 0.11283 | 0.11283 | 0.11283 | 0.0 | 4.17 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.04 Other | | 0.2555 | | | 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: 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 = 313 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812885 -3027.0656 -3027.0656 6431.6543 -4834.999 6484.0058 17645.956 -3027.0656 0 1812900 -3027.1208 -3027.1208 -1562.4488 -5766.3448 5704.6103 -4625.6121 -3027.1208 0 1813000 -3027.1303 -3027.1303 182.76727 123.22748 184.08605 240.98828 -3027.1303 0 1813100 -3027.1309 -3027.1309 -7.4867924 -10.51825 -6.6258562 -5.3162712 -3027.1309 0 1813200 -3027.1309 -3027.1309 26.143069 42.054334 3.3535314 33.021343 -3027.1309 0 1813300 -3027.1309 -3027.1309 -5.0566023 1.1207453 -6.3235447 -9.9670077 -3027.1309 0 1813400 -3027.1309 -3027.1309 -0.30768434 -0.35209666 -0.35234423 -0.21861213 -3027.1309 0 1813500 -3027.1309 -3027.1309 -0.19253226 -0.20415721 -0.47737391 0.10393435 -3027.1309 0 1813600 -3027.1309 -3027.1309 -0.044146981 -0.32197545 0.3998747 -0.2103402 -3027.1309 0 1813700 -3027.1309 -3027.1309 -0.026630252 -0.0063897884 -0.028686751 -0.044814216 -3027.1309 0 1813800 -3027.1309 -3027.1309 -0.01610098 -0.020643178 -0.0056966219 -0.02196314 -3027.1309 0 1813900 -3027.1309 -3027.1309 -0.0033032887 -0.0071459986 0.0010521321 -0.0038159995 -3027.1309 0 1814000 -3027.1309 -3027.1309 9.3323647e-05 -0.00034490607 -0.00063365345 0.0012585305 -3027.1309 0 1814100 -3027.1309 -3027.1309 -9.4800266e-08 3.6672507e-07 -3.7245872e-07 -2.7866715e-07 -3027.1309 0 1814153 -3027.1309 -3027.1309 -7.4561428e-08 -2.0070537e-07 -1.1985684e-07 9.6877926e-08 -3027.1309 0 Loop time of 4.59449 on 1 procs for 1268 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 = -3027.0655901 -3027.13089254 -3027.13089254 Force two-norm initial, final = 19.1432 2.41937e-10 Force max component initial, final = 16.7334 1.904e-10 Final line search alpha, max atom move = 1 1.904e-10 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4467 | 3.4467 | 3.4467 | 0.0 | 75.02 Neigh | 0.57639 | 0.57639 | 0.57639 | 0.0 | 12.55 Comm | 0.16287 | 0.16287 | 0.16287 | 0.0 | 3.54 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.01 Modify | 0.0017326 | 0.0017326 | 0.0017326 | 0.0 | 0.04 Other | | 0.4064 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1814153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814153 -3026.0743 -3026.0743 5634.4316 -3899.9639 5246.3544 15556.904 -3026.0743 0 1814200 -3026.1238 -3026.1238 -86.441272 -57.928657 -299.54404 98.148882 -3026.1238 0 1814300 -3026.126 -3026.126 -15.881233 -119.2084 -10.614669 82.179367 -3026.126 0 1814400 -3026.126 -3026.126 6.6583652 5.3535537 11.413655 3.2078866 -3026.126 0 1814500 -3026.126 -3026.126 7.556575 15.952034 21.741878 -15.024187 -3026.126 0 1814600 -3026.126 -3026.126 -5.525743 -7.0973569 -2.402163 -7.077709 -3026.126 0 1814700 -3026.126 -3026.126 -0.21867777 -0.08931467 0.38387162 -0.95059027 -3026.126 0 1814800 -3026.126 -3026.126 0.098300655 0.315599 -0.5594579 0.53876086 -3026.126 0 1814900 -3026.126 -3026.126 -0.058042529 -0.031340124 -0.096306537 -0.046480927 -3026.126 0 1815000 -3026.126 -3026.126 -0.20370559 -0.11650892 -0.088509382 -0.40609845 -3026.126 0 1815100 -3026.126 -3026.126 -0.11765319 0.02987445 -0.049614938 -0.33321907 -3026.126 0 1815200 -3026.126 -3026.126 -0.020827446 0.018926055 -0.040434324 -0.040974069 -3026.126 0 1815300 -3026.126 -3026.126 -0.0060800148 0.027043216 -0.0064547767 -0.038828484 -3026.126 0 1815373 -3026.126 -3026.126 0.0011083801 0.0010173638 0.0017256034 0.00058217298 -3026.126 0 Loop time of 3.63343 on 1 procs for 1220 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 = -3026.07429273 -3026.12601492 -3026.12601492 Force two-norm initial, final = 16.6712 1.98152e-06 Force max component initial, final = 14.7562 1.6371e-06 Final line search alpha, max atom move = 1 1.6371e-06 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6916 | 2.6916 | 2.6916 | 0.0 | 74.08 Neigh | 0.50813 | 0.50813 | 0.50813 | 0.0 | 13.98 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 3.32 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.01 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.04 Other | | 0.311 | | | 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: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 Neighbor list builds = 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 : 1815373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815373 -3025.2869 -3025.2869 4620.6123 -2720.887 4029.4283 12553.296 -3025.2869 0 1815400 -3025.3178 -3025.3178 93.707291 1791.8975 -280.30846 -1230.4672 -3025.3178 0 1815500 -3025.3202 -3025.3202 -24.645212 -17.532806 -5.9849596 -50.41787 -3025.3202 0 1815600 -3025.3203 -3025.3203 -3.3297676 -2.626667 -5.7265114 -1.6361245 -3025.3203 0 1815700 -3025.3203 -3025.3203 4.2225907 9.0658798 2.1146668 1.4872255 -3025.3203 0 1815800 -3025.3203 -3025.3203 -0.81963649 1.1333279 -1.5991783 -1.9930591 -3025.3203 0 1815900 -3025.3203 -3025.3203 0.24161936 -0.11869319 0.33546112 0.50809016 -3025.3203 0 1816000 -3025.3203 -3025.3203 0.10036326 0.069924966 -0.34006069 0.57122551 -3025.3203 0 1816022 -3025.3203 -3025.3203 0.12530893 0.6715972 -0.025241166 -0.27042923 -3025.3203 0 Loop time of 1.64538 on 1 procs for 649 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 = -3025.28686177 -3025.32027795 -3025.32027795 Force two-norm initial, final = 13.304 0.000740431 Force max component initial, final = 11.9101 0.000637345 Final line search alpha, max atom move = 1 0.000637345 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 63.88 Neigh | 0.37293 | 0.37293 | 0.37293 | 0.0 | 22.67 Comm | 0.091279 | 0.091279 | 0.091279 | 0.0 | 5.55 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.06 Other | | 0.129 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59861 ave 59861 max 59861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59861 Ave neighs/atom = 516.043 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 : 1816022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816022 -3024.7361 -3024.7361 3145.5969 -2000.0663 2662.4247 8774.4321 -3024.7361 0 1816100 -3024.7525 -3024.7525 -57.262001 -20.9326 -51.235948 -99.617453 -3024.7525 0 1816200 -3024.7527 -3024.7527 -1.2388179 88.744236 -18.861604 -73.599086 -3024.7527 0 1816300 -3024.7527 -3024.7527 -5.761447 -0.9910202 -3.4903218 -12.802999 -3024.7527 0 1816400 -3024.7527 -3024.7527 0.18024363 -0.086795298 0.43095314 0.19657306 -3024.7527 0 1816500 -3024.7527 -3024.7527 -0.0095687852 -0.33381344 1.1140528 -0.80894577 -3024.7527 0 1816600 -3024.7527 -3024.7527 -0.043198758 0.26264762 -0.13979161 -0.25245229 -3024.7527 0 1816700 -3024.7527 -3024.7527 -0.011828441 -0.022901847 0.00093119087 -0.013514665 -3024.7527 0 1816800 -3024.7527 -3024.7527 5.0901741e-07 1.7988496e-05 -7.9240485e-06 -8.537395e-06 -3024.7527 0 1816900 -3024.7527 -3024.7527 -3.3279086e-07 3.004846e-07 -8.0225628e-07 -4.9660091e-07 -3024.7527 0 1816972 -3024.7527 -3024.7527 -2.2855944e-08 1.7006653e-08 1.5547177e-08 -1.0112166e-07 -3024.7527 0 Loop time of 2.42902 on 1 procs for 950 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 = -3024.73614214 -3024.75268174 -3024.75268174 Force two-norm initial, final = 9.27783 1.07917e-10 Force max component initial, final = 8.32645 9.59571e-11 Final line search alpha, max atom move = 1 9.59571e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.825 | 1.825 | 1.825 | 0.0 | 75.13 Neigh | 0.23887 | 0.23887 | 0.23887 | 0.0 | 9.83 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 4.60 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.05 Other | | 0.2518 | | | 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: 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 = 160 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 : 1816972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816972 -3024.4384 -3024.4384 1698.3717 -1082.1125 1401.8033 4775.4244 -3024.4384 0 1817000 -3024.4429 -3024.4429 -309.21905 121.9278 -510.48626 -539.09867 -3024.4429 0 1817100 -3024.4434 -3024.4434 -72.2973 65.45724 -86.875098 -195.47404 -3024.4434 0 1817200 -3024.4434 -3024.4434 -30.990347 -20.941474 -29.318799 -42.71077 -3024.4434 0 1817300 -3024.4434 -3024.4434 -1.8084097 -2.685102 -3.7154281 0.97530104 -3024.4434 0 1817400 -3024.4434 -3024.4434 0.68248351 0.80490241 0.56947588 0.67307222 -3024.4434 0 1817500 -3024.4434 -3024.4434 -0.61850552 -0.94910303 -0.28470522 -0.6217083 -3024.4434 0 1817600 -3024.4434 -3024.4434 -0.15236086 -0.15023806 -0.050155495 -0.25668903 -3024.4434 0 1817700 -3024.4434 -3024.4434 -0.0003471807 0.011435659 -0.025011385 0.012534184 -3024.4434 0 1817800 -3024.4434 -3024.4434 1.5694923e-06 -1.5405512e-06 -4.3110667e-06 1.0560095e-05 -3024.4434 0 1817880 -3024.4434 -3024.4434 1.2886087e-07 1.7953413e-07 1.2704764e-07 8.0000837e-08 -3024.4434 0 Loop time of 2.13136 on 1 procs for 908 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 = -3024.4384326 -3024.44339874 -3024.44339874 Force two-norm initial, final = 5.03606 3.11951e-10 Force max component initial, final = 4.53223 1.70407e-10 Final line search alpha, max atom move = 1 1.70407e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6725 | 1.6725 | 1.6725 | 0.0 | 78.47 Neigh | 0.18786 | 0.18786 | 0.18786 | 0.0 | 8.81 Comm | 0.065568 | 0.065568 | 0.065568 | 0.0 | 3.08 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0012627 | 0.0012627 | 0.0012627 | 0.0 | 0.06 Other | | 0.2039 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1817880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817880 -3024.3993 -3024.3993 385.77485 -104.15769 411.83493 849.64733 -3024.3993 0 1817900 -3024.3994 -3024.3994 -11.127858 -5.0021464 -13.793496 -14.587931 -3024.3994 0 1818000 -3024.3994 -3024.3994 -3.3957256 -13.929277 5.6990195 -1.9569193 -3024.3994 0 1818100 -3024.3994 -3024.3994 1.0608805 0.37578552 2.7640885 0.042767536 -3024.3994 0 1818200 -3024.3994 -3024.3994 -0.43099234 0.052687423 -0.66375937 -0.68190507 -3024.3994 0 1818300 -3024.3994 -3024.3994 0.35472961 0.28222135 0.75626644 0.025701035 -3024.3994 0 1818400 -3024.3994 -3024.3994 -0.0067255271 -0.016020449 -0.010396467 0.006240335 -3024.3994 0 1818500 -3024.3994 -3024.3994 -0.00017669869 0.00087140507 0.00015721351 -0.0015587147 -3024.3994 0 1818600 -3024.3994 -3024.3994 6.8943055e-07 1.6774014e-06 -4.1826718e-07 8.0915741e-07 -3024.3994 0 1818700 -3024.3994 -3024.3994 3.4361121e-08 9.3017145e-08 -1.1935323e-07 1.2941945e-07 -3024.3994 0 1818778 -3024.3994 -3024.3994 -9.7924713e-08 -2.5737099e-07 1.4422615e-08 -5.0825768e-08 -3024.3994 0 Loop time of 2.86595 on 1 procs for 898 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.39929081 -3024.39942462 -3024.39942462 Force two-norm initial, final = 0.928268 2.86741e-10 Force max component initial, final = 0.806439 2.44287e-10 Final line search alpha, max atom move = 1 2.44287e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3554 | 2.3554 | 2.3554 | 0.0 | 82.19 Neigh | 0.09506 | 0.09506 | 0.09506 | 0.0 | 3.32 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 4.34 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.04 Other | | 0.2897 | | | 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: 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 = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818778 -3024.6196 -3024.6196 -1312.938 514.60132 -1023.6917 -3429.7237 -3024.6196 0 1818800 -3024.6218 -3024.6218 -79.897765 -134.03549 -25.788326 -79.869482 -3024.6218 0 1818900 -3024.6221 -3024.6221 -2.8608624 17.877959 -13.788321 -12.672226 -3024.6221 0 1819000 -3024.6221 -3024.6221 -0.85988009 -1.8714161 0.0778618 -0.78608602 -3024.6221 0 1819100 -3024.6221 -3024.6221 0.35086266 0.63053708 1.6694531 -1.2474022 -3024.6221 0 1819200 -3024.6221 -3024.6221 0.24021188 0.28205395 0.47537521 -0.036793523 -3024.6221 0 1819300 -3024.6221 -3024.6221 0.021534616 -0.065919368 0.011518888 0.11900433 -3024.6221 0 1819378 -3024.6221 -3024.6221 -0.016587955 0.1396785 0.083388195 -0.27283057 -3024.6221 0 Loop time of 1.91353 on 1 procs for 600 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 = -3024.61959955 -3024.62207252 -3024.62207252 Force two-norm initial, final = 3.56549 0.000317099 Force max component initial, final = 3.25536 0.000258961 Final line search alpha, max atom move = 1 0.000258961 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.484 | 1.484 | 1.484 | 0.0 | 77.55 Neigh | 0.20742 | 0.20742 | 0.20742 | 0.0 | 10.84 Comm | 0.046363 | 0.046363 | 0.046363 | 0.0 | 2.42 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.04 Other | | 0.1747 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819378 -3025.0956 -3025.0956 -2505.2746 1670.2635 -2103.1955 -7082.8918 -3025.0956 0 1819400 -3025.1057 -3025.1057 160.97414 -87.769151 241.71013 328.98145 -3025.1057 0 1819500 -3025.107 -3025.107 -107.76384 80.319326 -504.80593 101.19509 -3025.107 0 1819600 -3025.107 -3025.107 -8.5756413 -3.3389412 -26.456395 4.0684127 -3025.107 0 1819700 -3025.107 -3025.107 -19.642109 -5.0813655 -72.351094 18.506134 -3025.107 0 1819800 -3025.107 -3025.107 0.073313484 -0.18080625 -0.38689529 0.78764199 -3025.107 0 1819822 -3025.107 -3025.107 0.24326492 0.35012704 0.30944859 0.07021912 -3025.107 0 Loop time of 1.11114 on 1 procs for 444 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 = -3025.09564924 -3025.10700191 -3025.10700191 Force two-norm initial, final = 7.48347 0.000451091 Force max component initial, final = 6.72241 0.000332259 Final line search alpha, max atom move = 1 0.000332259 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73413 | 0.73413 | 0.73413 | 0.0 | 66.07 Neigh | 0.25241 | 0.25241 | 0.25241 | 0.0 | 22.72 Comm | 0.040859 | 0.040859 | 0.040859 | 0.0 | 3.68 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.06 Other | | 0.08291 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819822 -3025.8135 -3025.8135 -3754.4577 2478.2269 -3232.133 -10509.467 -3025.8135 0 1819900 -3025.8387 -3025.8387 -23.238637 -23.26597 14.307891 -60.757833 -3025.8387 0 1820000 -3025.8391 -3025.8391 77.059267 49.473634 225.09782 -43.393658 -3025.8391 0 1820100 -3025.8391 -3025.8391 8.7834028 14.950001 23.152973 -11.752766 -3025.8391 0 1820200 -3025.8391 -3025.8391 5.7684631 2.1872124 9.5482221 5.5699547 -3025.8391 0 1820300 -3025.8391 -3025.8391 0.27531566 -0.17847448 0.45900717 0.54541428 -3025.8391 0 1820400 -3025.8391 -3025.8391 -0.025729667 -0.40491199 0.053119125 0.27460386 -3025.8391 0 1820500 -3025.8391 -3025.8391 0.027285242 0.01467841 0.03545507 0.031722246 -3025.8391 0 1820581 -3025.8391 -3025.8391 -0.00022022797 -0.00038953819 -0.00025371869 -1.742704e-05 -3025.8391 0 Loop time of 2.82173 on 1 procs for 759 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 = -3025.81351201 -3025.83912862 -3025.83912862 Force two-norm initial, final = 11.1372 4.42543e-07 Force max component initial, final = 9.97345 3.69587e-07 Final line search alpha, max atom move = 1 3.69587e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0891 | 2.0891 | 2.0891 | 0.0 | 74.03 Neigh | 0.32787 | 0.32787 | 0.32787 | 0.0 | 11.62 Comm | 0.15443 | 0.15443 | 0.15443 | 0.0 | 5.47 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.04 Other | | 0.249 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 163 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 : 1820581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820581 -3026.7439 -3026.7439 -4928.3696 3128.385 -4382.7892 -13530.705 -3026.7439 0 1820600 -3026.7805 -3026.7805 -278.57979 -543.65612 -326.06955 33.986297 -3026.7805 0 1820700 -3026.7866 -3026.7866 -204.06977 -601.94232 -111.41734 101.15034 -3026.7866 0 1820800 -3026.7868 -3026.7868 -26.631053 -0.30979595 -21.77478 -57.808583 -3026.7868 0 1820900 -3026.7868 -3026.7868 -3.6895913 -9.2672809 -0.29290669 -1.5085863 -3026.7868 0 1821000 -3026.7868 -3026.7868 -1.8139337 -0.50947958 2.1195293 -7.051851 -3026.7868 0 1821100 -3026.7868 -3026.7868 -0.55401875 -0.031934374 0.33464344 -1.9647653 -3026.7868 0 1821200 -3026.7868 -3026.7868 -0.085237874 0.74659143 -0.25209471 -0.75021035 -3026.7868 0 1821300 -3026.7868 -3026.7868 -0.01286196 -0.042352599 0.1281201 -0.12435338 -3026.7868 0 1821400 -3026.7868 -3026.7868 -0.001739197 0.0058888509 -0.014856136 0.0037496943 -3026.7868 0 1821500 -3026.7868 -3026.7868 -6.4951537e-05 -8.9275845e-05 -5.1758108e-05 -5.3820658e-05 -3026.7868 0 1821512 -3026.7868 -3026.7868 6.866696e-06 1.0706474e-05 6.3878831e-06 3.5057304e-06 -3026.7868 0 Loop time of 2.92038 on 1 procs for 931 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 = -3026.7438955 -3026.78678105 -3026.78678105 Force two-norm initial, final = 14.3794 1.76479e-08 Force max component initial, final = 12.8384 1.01556e-08 Final line search alpha, max atom move = 1 1.01556e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0534 | 2.0534 | 2.0534 | 0.0 | 70.31 Neigh | 0.46054 | 0.46054 | 0.46054 | 0.0 | 15.77 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 3.63 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.04 Other | | 0.2988 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 261 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 : 1821512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821512 -3027.8327 -3027.8327 -5462.2488 4102.856 -5349.4985 -15140.104 -3027.8327 0 1821600 -3027.8896 -3027.8896 -24.283976 -178.43276 261.36979 -155.78896 -3027.8896 0 1821700 -3027.89 -3027.89 96.570238 224.37325 35.158256 30.179209 -3027.89 0 1821800 -3027.89 -3027.89 -6.6678921 -51.111778 29.964211 1.1438903 -3027.89 0 1821900 -3027.89 -3027.89 -0.63449715 -0.48390237 -1.1736717 -0.24591741 -3027.89 0 1822000 -3027.89 -3027.89 0.87104013 1.0404744 0.81968556 0.75296043 -3027.89 0 1822100 -3027.89 -3027.89 0.0024780963 0.009976262 0.017454478 -0.019996451 -3027.89 0 1822200 -3027.89 -3027.89 0.00080058877 0.00022078631 0.00064945795 0.0015315221 -3027.89 0 1822300 -3027.89 -3027.89 -3.2288868e-07 -3.1254247e-07 -3.857763e-07 -2.7034728e-07 -3027.89 0 1822391 -3027.89 -3027.89 -9.9714015e-08 -1.5582696e-07 -2.7057138e-07 1.2725629e-07 -3027.89 0 Loop time of 2.99748 on 1 procs for 879 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 = -3027.83269355 -3027.89004501 -3027.89004501 Force two-norm initial, final = 16.3768 3.21253e-10 Force max component initial, final = 14.3622 2.56621e-10 Final line search alpha, max atom move = 1 2.56621e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.163 | 2.163 | 2.163 | 0.0 | 72.16 Neigh | 0.4061 | 0.4061 | 0.4061 | 0.0 | 13.55 Comm | 0.11723 | 0.11723 | 0.11723 | 0.0 | 3.91 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.04 Other | | 0.3097 | | | 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: 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 = 237 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822391 -3028.9803 -3028.9803 -5768.1706 4972.2835 -6384.406 -15892.389 -3028.9803 0 1822400 -3029.0231 -3029.0231 -3120.615 -919.92108 -3519.5952 -4922.3287 -3029.0231 0 1822500 -3029.0424 -3029.0424 -13.234008 -209.39985 -19.163495 188.86132 -3029.0424 0 1822600 -3029.0425 -3029.0425 -17.5724 -7.5687131 -7.7159091 -37.432577 -3029.0425 0 1822700 -3029.0425 -3029.0425 -2.8903592 -5.1283421 -3.182109 -0.36062662 -3029.0425 0 1822800 -3029.0425 -3029.0425 -6.0864056 -5.0540829 -9.6517671 -3.5533668 -3029.0425 0 1822900 -3029.0425 -3029.0425 1.4485897 1.4982696 3.16251 -0.31501034 -3029.0425 0 1823000 -3029.0425 -3029.0425 -0.072038543 0.39377818 -0.21913206 -0.39076174 -3029.0425 0 1823090 -3029.0425 -3029.0425 -0.20384822 -0.20722032 -0.18517816 -0.21914618 -3029.0425 0 Loop time of 2.12918 on 1 procs for 699 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 = -3028.98025725 -3029.0425143 -3029.0425143 Force two-norm initial, final = 17.5745 0.00036765 Force max component initial, final = 15.072 0.000207846 Final line search alpha, max atom move = 1 0.000207846 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5388 | 1.5388 | 1.5388 | 0.0 | 72.27 Neigh | 0.38059 | 0.38059 | 0.38059 | 0.0 | 17.87 Comm | 0.058074 | 0.058074 | 0.058074 | 0.0 | 2.73 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.05 Other | | 0.1505 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1823090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823090 -3030.0188 -3030.0188 -5082.0668 5994.3588 -7122.8128 -14117.746 -3030.0188 0 1823100 -3030.0565 -3030.0565 369.55693 1631.0106 -8513.3312 7990.9913 -3030.0565 0 1823200 -3030.0685 -3030.0685 -164.02479 -546.20997 253.6231 -199.4875 -3030.0685 0 1823300 -3030.0687 -3030.0687 1.8849655 -3.3773701 15.43577 -6.4035036 -3030.0687 0 1823400 -3030.0687 -3030.0687 -6.8807361 -2.0318598 -8.468067 -10.142282 -3030.0687 0 1823500 -3030.0687 -3030.0687 1.245958 1.1183445 1.8500655 0.76946393 -3030.0687 0 1823600 -3030.0687 -3030.0687 -7.0708158 -7.1194467 -9.136875 -4.9561256 -3030.0687 0 1823700 -3030.0687 -3030.0687 0.046836061 0.0031000242 0.073555173 0.063852986 -3030.0687 0 1823800 -3030.0687 -3030.0687 -3.7746984e-05 -4.2282148e-05 -0.00010623431 3.5275505e-05 -3030.0687 0 1823862 -3030.0687 -3030.0687 1.7653383e-08 6.2997234e-06 -7.0772079e-06 8.3044463e-07 -3030.0687 0 Loop time of 2.72351 on 1 procs for 772 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.01880174 -3030.06874292 -3030.06874292 Force two-norm initial, final = 16.5938 2.30386e-08 Force max component initial, final = 13.3855 6.70969e-09 Final line search alpha, max atom move = 1 6.70969e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.931 | 1.931 | 1.931 | 0.0 | 70.90 Neigh | 0.42293 | 0.42293 | 0.42293 | 0.0 | 15.53 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 5.77 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.04 Other | | 0.2113 | | | 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: 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 = 223 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823862 -3030.7011 -3030.7011 -3266.3542 6835.9231 -7490.3055 -9144.6801 -3030.7011 0 1823900 -3030.7216 -3030.7216 -870.6677 -1838.9471 -500.25452 -272.80145 -3030.7216 0 1824000 -3030.723 -3030.723 30.801123 -43.046518 98.158852 37.291034 -3030.723 0 1824100 -3030.723 -3030.723 -2.23785 -13.971827 -4.873521 12.131798 -3030.723 0 1824200 -3030.723 -3030.723 1.1117439 -3.454249 1.6809361 5.1085445 -3030.723 0 1824300 -3030.723 -3030.723 -0.13819164 0.11154536 0.082802951 -0.60892323 -3030.723 0 1824400 -3030.723 -3030.723 0.67114095 0.71017119 0.59100168 0.71224998 -3030.723 0 1824500 -3030.723 -3030.723 0.006938263 -0.0080350327 -0.027795549 0.056645371 -3030.723 0 1824600 -3030.723 -3030.723 0.0050763975 0.031800404 -0.013299538 -0.0032716729 -3030.723 0 1824700 -3030.723 -3030.723 0.00056905884 0.00031389889 0.00089277436 0.00050050329 -3030.723 0 1824711 -3030.723 -3030.723 -0.00035923634 0.00020829836 3.7861505e-05 -0.0013238689 -3030.723 0 Loop time of 3.00159 on 1 procs for 849 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 = -3030.70109807 -3030.72299878 -3030.72299878 Force two-norm initial, final = 13.2412 1.27525e-06 Force max component initial, final = 8.66849 1.25499e-06 Final line search alpha, max atom move = 1 1.25499e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1229 | 2.1229 | 2.1229 | 0.0 | 70.73 Neigh | 0.59863 | 0.59863 | 0.59863 | 0.0 | 19.94 Comm | 0.091934 | 0.091934 | 0.091934 | 0.0 | 3.06 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.04 Other | | 0.1866 | | | 6.22 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: 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 = 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 : 1824711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824711 -3030.7376 -3030.7376 5.5086085 7595.8432 -7208.4454 -370.87197 -3030.7376 0 1824800 -3030.7392 -3030.7392 -3.3202038 3.550998 -2.7864535 -10.725156 -3030.7392 0 1824900 -3030.7392 -3030.7392 -3.2673794 -3.3474236 -4.6259094 -1.8288052 -3030.7392 0 1825000 -3030.7392 -3030.7392 -0.041910234 0.0876937 -0.22764015 0.014215747 -3030.7392 0 1825100 -3030.7392 -3030.7392 -0.013569108 0.025197366 -0.033552148 -0.032352544 -3030.7392 0 1825200 -3030.7392 -3030.7392 -9.3833614e-05 -8.0183148e-05 -9.1590807e-05 -0.00010972689 -3030.7392 0 1825248 -3030.7392 -3030.7392 -1.2684618e-05 -1.8936741e-05 -6.8676339e-07 -1.8430349e-05 -3030.7392 0 Loop time of 1.81255 on 1 procs for 537 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 = -3030.73759083 -3030.7392065 -3030.7392065 Force two-norm initial, final = 9.93205 3.18908e-08 Force max component initial, final = 7.19933 1.79441e-08 Final line search alpha, max atom move = 1 1.79441e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4128 | 1.4128 | 1.4128 | 0.0 | 77.95 Neigh | 0.14144 | 0.14144 | 0.14144 | 0.0 | 7.80 Comm | 0.092489 | 0.092489 | 0.092489 | 0.0 | 5.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.04 Other | | 0.1649 | | | 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: 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 = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825248 -3029.914 -3029.914 4302.8455 7637.885 -6299.5466 11570.198 -3029.914 0 1825300 -3029.9445 -3029.9445 938.70894 1213.1684 1029.2438 573.71455 -3029.9445 0 1825400 -3029.9453 -3029.9453 -12.031465 -30.344334 3.2617699 -9.0118323 -3029.9453 0 1825500 -3029.9453 -3029.9453 -14.069825 12.061853 -50.110422 -4.1609063 -3029.9453 0 1825600 -3029.9453 -3029.9453 -2.6095966 -0.3900735 -1.4784058 -5.9603103 -3029.9453 0 1825700 -3029.9453 -3029.9453 0.98600491 -1.4872683 2.1723766 2.2729065 -3029.9453 0 1825800 -3029.9453 -3029.9453 -0.078465156 -0.26334958 0.060684005 -0.032729897 -3029.9453 0 1825900 -3029.9453 -3029.9453 -0.0069352292 -0.032320542 0.010080114 0.0014347403 -3029.9453 0 1826000 -3029.9453 -3029.9453 0.0055549982 0.02942233 -0.014324837 0.0015675011 -3029.9453 0 1826100 -3029.9453 -3029.9453 -5.5859294e-05 -5.5810925e-05 -4.8206546e-05 -6.356041e-05 -3029.9453 0 1826200 -3029.9453 -3029.9453 -8.602798e-08 -1.1083134e-07 -5.6292456e-08 -9.0960141e-08 -3029.9453 0 1826208 -3029.9453 -3029.9453 1.9462575e-08 2.9979073e-08 3.5860379e-08 -7.4517276e-09 -3029.9453 0 Loop time of 3.51195 on 1 procs for 960 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 = -3029.91395955 -3029.94531251 -3029.94531251 Force two-norm initial, final = 14.8616 9.89828e-11 Force max component initial, final = 10.9662 3.4001e-11 Final line search alpha, max atom move = 1 3.4001e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5367 | 2.5367 | 2.5367 | 0.0 | 72.23 Neigh | 0.50407 | 0.50407 | 0.50407 | 0.0 | 14.35 Comm | 0.1569 | 0.1569 | 0.1569 | 0.0 | 4.47 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.04 Other | | 0.3127 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1826208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826208 -3028.2492 -3028.2492 8785.7611 6898.348 -4845.6125 24304.548 -3028.2492 0 1826300 -3028.3741 -3028.3741 -129.76921 -134.60557 -148.05613 -106.64593 -3028.3741 0 1826400 -3028.3751 -3028.3751 36.549418 58.311999 29.568007 21.768249 -3028.3751 0 1826500 -3028.3752 -3028.3752 1.0033657 10.784167 2.2830236 -10.057093 -3028.3752 0 1826600 -3028.3752 -3028.3752 2.709212 5.0785595 2.9009657 0.14811085 -3028.3752 0 1826700 -3028.3752 -3028.3752 -1.0220308 -0.27336264 -0.8324159 -1.960314 -3028.3752 0 1826800 -3028.3752 -3028.3752 -0.35773406 -1.8661648 0.82425616 -0.031293553 -3028.3752 0 1826900 -3028.3752 -3028.3752 0.053141699 0.17308293 -0.29406873 0.2804109 -3028.3752 0 1827000 -3028.3752 -3028.3752 -0.0028650913 -0.0036899391 -0.00086315994 -0.0040421749 -3028.3752 0 1827100 -3028.3752 -3028.3752 -0.00072432874 -0.00061124539 -0.00020215098 -0.0013595898 -3028.3752 0 1827200 -3028.3752 -3028.3752 -0.00022393697 -0.00039187919 -0.00015155535 -0.00012837636 -3028.3752 0 1827300 -3028.3752 -3028.3752 4.0762047e-06 7.0101941e-06 -1.6227759e-06 6.8411958e-06 -3028.3752 0 1827400 -3028.3752 -3028.3752 -2.8666099e-09 -3.8004704e-08 6.4870269e-08 -3.5465396e-08 -3028.3752 0 1827438 -3028.3752 -3028.3752 -1.9629751e-08 -1.1152733e-08 -2.0703014e-08 -2.7033504e-08 -3028.3752 0 Loop time of 3.90875 on 1 procs for 1230 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 = -3028.24922143 -3028.37520088 -3028.37520088 Force two-norm initial, final = 25.4864 4.65328e-11 Force max component initial, final = 23.0397 2.56243e-11 Final line search alpha, max atom move = 1 2.56243e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8112 | 2.8112 | 2.8112 | 0.0 | 71.92 Neigh | 0.57203 | 0.57203 | 0.57203 | 0.0 | 14.63 Comm | 0.17163 | 0.17163 | 0.17163 | 0.0 | 4.39 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Modify | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 0.04 Other | | 0.3518 | | | 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: 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 = 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 : 1827438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827438 -3026.0111 -3026.0111 12301.235 5437.5088 -3252.7757 34718.972 -3026.0111 0 1827500 -3026.2425 -3026.2425 -48.585664 -440.45262 1402.5543 -1107.8587 -3026.2425 0 1827600 -3026.2515 -3026.2515 -136.56687 -40.473729 -59.455986 -309.77089 -3026.2515 0 1827700 -3026.2515 -3026.2515 5.2351701 2.0852561 -4.5600178 18.180272 -3026.2515 0 1827800 -3026.2515 -3026.2515 3.9907706 5.0902885 1.321722 5.5603012 -3026.2515 0 1827900 -3026.2515 -3026.2515 -0.81602222 -1.7731048 -0.40923062 -0.26573127 -3026.2515 0 1828000 -3026.2515 -3026.2515 0.56941464 -0.50756246 2.2885978 -0.072791395 -3026.2515 0 1828100 -3026.2515 -3026.2515 -0.079352541 0.14550495 0.058131454 -0.44169403 -3026.2515 0 1828200 -3026.2515 -3026.2515 0.096420304 0.25068487 0.026890052 0.011685991 -3026.2515 0 1828300 -3026.2515 -3026.2515 0.003465457 -0.039731524 0.0033578542 0.046770041 -3026.2515 0 1828400 -3026.2515 -3026.2515 -0.0083628023 -0.013517096 -0.0052587673 -0.0063125434 -3026.2515 0 1828420 -3026.2515 -3026.2515 -0.00029586728 -0.00062911518 0.0013213377 -0.0015798243 -3026.2515 0 Loop time of 3.30685 on 1 procs for 982 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 = -3026.01110987 -3026.25154569 -3026.25154569 Force two-norm initial, final = 35.0663 2.97153e-06 Force max component initial, final = 32.9234 1.49796e-06 Final line search alpha, max atom move = 1 1.49796e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2993 | 2.2993 | 2.2993 | 0.0 | 69.53 Neigh | 0.59171 | 0.59171 | 0.59171 | 0.0 | 17.89 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 3.90 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.04 Other | | 0.2851 | | | 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: 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 = 251 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828420 -3023.5473 -3023.5473 14226.495 3610.3785 -1922.6327 40991.739 -3023.5473 0 1828500 -3023.8585 -3023.8585 341.34775 453.24127 -146.05017 716.85216 -3023.8585 0 1828600 -3023.8652 -3023.8652 -0.36761274 -10.162792 -2.3755431 11.435497 -3023.8652 0 1828700 -3023.8653 -3023.8653 -6.2029177 14.865908 -40.667803 7.1931416 -3023.8653 0 1828800 -3023.8653 -3023.8653 -76.802832 -189.27332 -41.888969 0.75379348 -3023.8653 0 1828900 -3023.8653 -3023.8653 0.54771126 3.076552 -1.7437445 0.31032628 -3023.8653 0 1829000 -3023.8653 -3023.8653 -0.20061242 -0.085982053 0.07199229 -0.5878475 -3023.8653 0 1829100 -3023.8653 -3023.8653 0.45779189 1.2902505 0.33981302 -0.25668784 -3023.8653 0 1829200 -3023.8653 -3023.8653 0.87882074 0.060841887 1.8673674 0.70825289 -3023.8653 0 1829300 -3023.8653 -3023.8653 -0.2809093 0.13742878 -0.6606921 -0.31946458 -3023.8653 0 1829400 -3023.8653 -3023.8653 0.22838218 0.034081756 0.26857769 0.3824871 -3023.8653 0 1829479 -3023.8653 -3023.8653 0.0018323823 -0.019209993 -0.0081903667 0.032897507 -3023.8653 0 Loop time of 3.16805 on 1 procs for 1059 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 = -3023.54732104 -3023.86529149 -3023.86529149 Force two-norm initial, final = 40.9304 4.83558e-05 Force max component initial, final = 38.8905 3.12081e-05 Final line search alpha, max atom move = 1 3.12081e-05 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2559 | 2.2559 | 2.2559 | 0.0 | 71.21 Neigh | 0.4446 | 0.4446 | 0.4446 | 0.0 | 14.03 Comm | 0.11698 | 0.11698 | 0.11698 | 0.0 | 3.69 Output | 0.01649 | 0.01649 | 0.01649 | 0.0 | 0.52 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.05 Other | | 0.3326 | | | 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: 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 = 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 : 1829479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829479 -3021.1188 -3021.1188 14470.495 1578.8887 -977.54803 42810.144 -3021.1188 0 1829500 -3021.4174 -3021.4174 833.67969 2613.9542 477.80252 -590.71768 -3021.4174 0 1829600 -3021.4556 -3021.4556 27.061538 -21.865355 -26.366992 129.41696 -3021.4556 0 1829700 -3021.4562 -3021.4562 42.133395 -23.539827 81.383643 68.556371 -3021.4562 0 1829800 -3021.4562 -3021.4562 20.867933 28.186675 -6.0484762 40.465601 -3021.4562 0 1829900 -3021.4562 -3021.4562 -8.4094842 -7.1912754 8.7763273 -26.813504 -3021.4562 0 1830000 -3021.4562 -3021.4562 -4.01089 4.3063421 -3.5950222 -12.74399 -3021.4562 0 1830100 -3021.4562 -3021.4562 0.03709147 0.42126054 0.15482557 -0.46481169 -3021.4562 0 1830200 -3021.4562 -3021.4562 -0.13741977 0.025310233 -0.36249555 -0.075074009 -3021.4562 0 1830300 -3021.4562 -3021.4562 0.0026598027 0.0031007587 0.0029942855 0.001884364 -3021.4562 0 1830400 -3021.4562 -3021.4562 2.2530934e-07 8.3244179e-07 -3.5861397e-07 2.0210019e-07 -3021.4562 0 1830403 -3021.4562 -3021.4562 -3.4717729e-07 8.4243186e-07 8.9258682e-07 -2.7765506e-06 -3021.4562 0 Loop time of 3.55052 on 1 procs for 924 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 = -3021.11875963 -3021.45623456 -3021.45623456 Force two-norm initial, final = 42.5616 6.14522e-09 Force max component initial, final = 40.6387 2.63552e-09 Final line search alpha, max atom move = 1 2.63552e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3575 | 2.3575 | 2.3575 | 0.0 | 66.40 Neigh | 0.72657 | 0.72657 | 0.72657 | 0.0 | 20.46 Comm | 0.18387 | 0.18387 | 0.18387 | 0.0 | 5.18 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.03 Other | | 0.2811 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 307 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830403 -3018.8715 -3018.8715 13817.885 134.27795 -338.40874 41657.786 -3018.8715 0 1830500 -3019.1834 -3019.1834 -698.50858 -263.41142 -1190.2797 -641.83461 -3019.1834 0 1830600 -3019.1847 -3019.1847 -217.39326 -223.51262 -210.06614 -218.60103 -3019.1847 0 1830700 -3019.1847 -3019.1847 -4.9445608 -3.792524 -4.9018182 -6.1393402 -3019.1847 0 1830800 -3019.1848 -3019.1848 -0.53246206 -4.7070782 8.1562101 -5.0465181 -3019.1848 0 1830900 -3019.1848 -3019.1848 1.1404321 2.0760439 1.5315857 -0.18633342 -3019.1848 0 1831000 -3019.1848 -3019.1848 0.67134951 0.60697282 1.8005303 -0.39345465 -3019.1848 0 1831100 -3019.1848 -3019.1848 0.20325183 0.36603979 0.19590934 0.047806341 -3019.1848 0 1831200 -3019.1848 -3019.1848 0.0063556033 0.0074223907 0.011854932 -0.00021051287 -3019.1848 0 1831300 -3019.1848 -3019.1848 0.00034147951 -0.0010434211 -0.00045008525 0.0025179448 -3019.1848 0 1831352 -3019.1848 -3019.1848 -0.00013247066 -0.00011192849 -4.2965455e-05 -0.00024251805 -3019.1848 0 Loop time of 3.28966 on 1 procs for 949 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 = -3018.87147181 -3019.18475025 -3019.18475025 Force two-norm initial, final = 41.3419 2.87461e-07 Force max component initial, final = 39.5688 2.30344e-07 Final line search alpha, max atom move = 1 2.30344e-07 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3404 | 2.3404 | 2.3404 | 0.0 | 71.14 Neigh | 0.47814 | 0.47814 | 0.47814 | 0.0 | 14.53 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 4.75 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.04 Other | | 0.3133 | | | 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: 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 = 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 : 1831352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831352 -3016.8677 -3016.8677 12551.382 -731.0782 -93.186929 38478.412 -3016.8677 0 1831400 -3017.119 -3017.119 -1045.2757 1267.801 -3685.0975 -718.53055 -3017.119 0 1831500 -3017.1327 -3017.1327 22.682063 19.191196 63.756453 -14.90146 -3017.1327 0 1831600 -3017.1328 -3017.1328 -93.666374 -9.2535992 -46.838084 -224.90744 -3017.1328 0 1831700 -3017.1328 -3017.1328 -21.979568 -16.601831 -21.282529 -28.054342 -3017.1328 0 1831800 -3017.1328 -3017.1328 1.5052977 1.1638155 2.1836569 1.1684205 -3017.1328 0 1831900 -3017.1328 -3017.1328 0.005627379 0.0041064782 0.0066984197 0.006077239 -3017.1328 0 1832000 -3017.1328 -3017.1328 6.6881454e-06 -4.1213078e-06 1.7149519e-06 2.2470792e-05 -3017.1328 0 1832100 -3017.1328 -3017.1328 -1.2538828e-07 -1.8826241e-06 -8.8264925e-07 2.3891085e-06 -3017.1328 0 1832200 -3017.1328 -3017.1328 -2.3725882e-07 -1.8443399e-07 1.578816e-07 -6.8522406e-07 -3017.1328 0 1832208 -3017.1328 -3017.1328 1.5474637e-07 2.8112474e-07 -6.9301289e-08 2.5241566e-07 -3017.1328 0 Loop time of 3.16028 on 1 procs for 856 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 = -3016.8676592 -3017.13278499 -3017.13278499 Force two-norm initial, final = 38.1654 4.16186e-10 Force max component initial, final = 36.5708 2.67365e-10 Final line search alpha, max atom move = 1 2.67365e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2698 | 2.2698 | 2.2698 | 0.0 | 71.82 Neigh | 0.42575 | 0.42575 | 0.42575 | 0.0 | 13.47 Comm | 0.096435 | 0.096435 | 0.096435 | 0.0 | 3.05 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.04 Other | | 0.3666 | | | 11.60 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: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 241 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832208 -3015.1263 -3015.1263 11220.635 -1115.031 158.14702 34618.788 -3015.1263 0 1832300 -3015.336 -3015.336 -90.64924 -375.99964 118.02548 -13.973558 -3015.336 0 1832400 -3015.3385 -3015.3385 -66.959921 -30.673068 -120.09644 -50.110259 -3015.3385 0 1832500 -3015.3385 -3015.3385 33.05605 85.134257 55.307196 -41.273305 -3015.3385 0 1832600 -3015.3385 -3015.3385 -1.5640882 -3.3352969 3.7401649 -5.0971328 -3015.3385 0 1832700 -3015.3385 -3015.3385 -2.9476693 -3.0421311 -5.9122701 0.11139322 -3015.3385 0 1832800 -3015.3385 -3015.3385 -1.0659311 -2.1513456 -1.603337 0.55688917 -3015.3385 0 1832900 -3015.3385 -3015.3385 -0.68020158 1.1555558 -0.99554077 -2.2006198 -3015.3385 0 1833000 -3015.3385 -3015.3385 -0.35965704 -0.2016772 -0.28442942 -0.59286451 -3015.3385 0 1833100 -3015.3385 -3015.3385 0.028916454 -0.16221992 0.31123518 -0.062265903 -3015.3385 0 1833123 -3015.3385 -3015.3385 0.43211656 0.46468973 0.36907828 0.46258169 -3015.3385 0 Loop time of 3.56932 on 1 procs for 915 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 = -3015.12634282 -3015.33851876 -3015.33851876 Force two-norm initial, final = 34.3025 0.000743816 Force max component initial, final = 32.9213 0.000442169 Final line search alpha, max atom move = 1 0.000442169 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.521 | 2.521 | 2.521 | 0.0 | 70.63 Neigh | 0.40014 | 0.40014 | 0.40014 | 0.0 | 11.21 Comm | 0.16588 | 0.16588 | 0.16588 | 0.0 | 4.65 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.04 Other | | 0.4808 | | | 13.47 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: 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 = 205 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 : 1833123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833123 -3013.6511 -3013.6511 9411.2153 -1579.0222 213.93199 29598.736 -3013.6511 0 1833200 -3013.8052 -3013.8052 -1673.1443 -3313.1871 -888.52726 -817.71866 -3013.8052 0 1833300 -3013.809 -3013.809 143.57088 187.31196 162.63145 80.769212 -3013.809 0 1833400 -3013.809 -3013.809 84.025536 39.425168 139.31708 73.334364 -3013.809 0 1833500 -3013.8091 -3013.8091 0.50179116 -17.708549 12.985123 6.2287996 -3013.8091 0 1833600 -3013.8091 -3013.8091 3.4717931 1.527101 2.1731193 6.7151591 -3013.8091 0 1833700 -3013.8091 -3013.8091 0.23400935 0.54487382 0.075085896 0.082068346 -3013.8091 0 1833800 -3013.8091 -3013.8091 0.12813879 -0.17817372 0.25605226 0.30653783 -3013.8091 0 1833900 -3013.8091 -3013.8091 -0.0039608494 -0.0044744186 -0.0041277766 -0.0032803531 -3013.8091 0 1834000 -3013.8091 -3013.8091 -2.4292825e-06 1.2013616e-05 -3.3967462e-05 1.4665998e-05 -3013.8091 0 1834100 -3013.8091 -3013.8091 -1.4351501e-08 -3.9056946e-07 2.5871251e-07 8.8802443e-08 -3013.8091 0 1834127 -3013.8091 -3013.8091 -4.3433893e-08 2.9578767e-07 1.280922e-07 -5.5418154e-07 -3013.8091 0 Loop time of 2.74665 on 1 procs for 1004 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 = -3013.65111075 -3013.80905568 -3013.80905568 Force two-norm initial, final = 29.3588 6.58764e-10 Force max component initial, final = 28.1623 5.27285e-10 Final line search alpha, max atom move = 1 5.27285e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8906 | 1.8906 | 1.8906 | 0.0 | 68.83 Neigh | 0.4541 | 0.4541 | 0.4541 | 0.0 | 16.53 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 4.61 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.06 Other | | 0.2735 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 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 : 1834127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834127 -3012.4253 -3012.4253 7707.5143 -1752.7469 123.74965 24751.54 -3012.4253 0 1834200 -3012.5348 -3012.5348 -143.51592 -130.72405 -142.4821 -157.34161 -3012.5348 0 1834300 -3012.537 -3012.537 -73.443389 -222.19883 16.17879 -14.310127 -3012.537 0 1834400 -3012.537 -3012.537 68.768967 87.196934 43.964106 75.145861 -3012.537 0 1834500 -3012.537 -3012.537 20.85753 11.108805 31.163845 20.29994 -3012.537 0 1834600 -3012.537 -3012.537 -1.3395943 -2.0192863 -1.2374285 -0.76206809 -3012.537 0 1834700 -3012.537 -3012.537 0.22511166 0.24251473 -0.32656792 0.75938817 -3012.537 0 1834800 -3012.537 -3012.537 0.14059973 -0.096028066 -0.096789959 0.61461723 -3012.537 0 1834900 -3012.537 -3012.537 -0.0085176001 0.082682805 -0.056176514 -0.052059091 -3012.537 0 1835000 -3012.537 -3012.537 -0.00021932028 -0.0006016927 0.0007514649 -0.00080773304 -3012.537 0 1835100 -3012.537 -3012.537 -3.1673132e-05 -5.8008657e-05 -1.642255e-05 -2.0588189e-05 -3012.537 0 1835189 -3012.537 -3012.537 -4.244323e-08 5.8438786e-10 -5.5793404e-08 -7.2120673e-08 -3012.537 0 Loop time of 2.56101 on 1 procs for 1062 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 = -3012.42527362 -3012.53703854 -3012.53703854 Force two-norm initial, final = 24.5687 1.0131e-10 Force max component initial, final = 23.5613 6.86523e-11 Final line search alpha, max atom move = 1 6.86523e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8692 | 1.8692 | 1.8692 | 0.0 | 72.99 Neigh | 0.30945 | 0.30945 | 0.30945 | 0.0 | 12.08 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 5.46 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.05 Other | | 0.2409 | | | 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: 59628 ave 59628 max 59628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59628 Ave neighs/atom = 514.034 Neighbor list builds = 199 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835189 -3011.4377 -3011.4377 6298.5301 -1466.2738 252.94503 20108.919 -3011.4377 0 1835200 -3011.4974 -3011.4974 -1001.9914 -416.83269 -1243.682 -1345.4596 -3011.4974 0 1835300 -3011.5119 -3011.5119 -128.90828 255.76334 -514.72426 -127.76394 -3011.5119 0 1835400 -3011.5121 -3011.5121 -7.2493652 -0.48778909 -7.2825175 -13.977789 -3011.5121 0 1835500 -3011.5121 -3011.5121 3.2044562 6.8699341 -2.4533201 5.1967545 -3011.5121 0 1835600 -3011.5121 -3011.5121 0.77596043 3.3689022 -7.0916778 6.0506569 -3011.5121 0 1835700 -3011.5121 -3011.5121 0.80383281 1.0146005 3.2426262 -1.8457283 -3011.5121 0 1835800 -3011.5121 -3011.5121 -0.00080459042 -0.00079606467 0.00035271523 -0.0019704218 -3011.5121 0 1835900 -3011.5121 -3011.5121 0.00040757274 0.00040736231 0.00040034575 0.00041501015 -3011.5121 0 1835946 -3011.5121 -3011.5121 -7.6033534e-06 -7.7480685e-06 -8.1472087e-06 -6.9147831e-06 -3011.5121 0 Loop time of 2.50392 on 1 procs for 757 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 = -3011.43768622 -3011.51212753 -3011.51212753 Force two-norm initial, final = 19.9544 1.35851e-08 Force max component initial, final = 19.1494 7.76076e-09 Final line search alpha, max atom move = 1 7.76076e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8177 | 1.8177 | 1.8177 | 0.0 | 72.59 Neigh | 0.38076 | 0.38076 | 0.38076 | 0.0 | 15.21 Comm | 0.078811 | 0.078811 | 0.078811 | 0.0 | 3.15 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.04 Other | | 0.2253 | | | 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: 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 = 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 : 1835946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835946 -3010.6768 -3010.6768 4681.2179 -1471.7226 153.25743 15362.119 -3010.6768 0 1836000 -3010.7198 -3010.7198 -741.11633 30.109176 556.0703 -2809.5285 -3010.7198 0 1836100 -3010.7214 -3010.7214 -103.4794 -139.65803 -225.93716 55.156984 -3010.7214 0 1836200 -3010.7214 -3010.7214 -15.723613 32.766771 -59.755093 -20.182516 -3010.7214 0 1836300 -3010.7214 -3010.7214 -0.21458725 -0.29702455 -0.85927281 0.51253561 -3010.7214 0 1836400 -3010.7214 -3010.7214 -3.0523772 4.3748974 -6.7119417 -6.8200872 -3010.7214 0 1836500 -3010.7214 -3010.7214 -0.13322351 -0.25100403 -0.061283017 -0.087383491 -3010.7214 0 1836600 -3010.7214 -3010.7214 -0.10592297 -0.19819272 0.0084290264 -0.12800523 -3010.7214 0 1836700 -3010.7214 -3010.7214 0.00033376691 -0.0061064384 -0.0056868295 0.012794569 -3010.7214 0 1836750 -3010.7214 -3010.7214 7.2733321e-07 7.2074035e-07 1.5405854e-05 -1.3944595e-05 -3010.7214 0 Loop time of 3.13909 on 1 procs for 804 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 = -3010.6768443 -3010.72142595 -3010.72142595 Force two-norm initial, final = 15.2761 2.43643e-08 Force max component initial, final = 14.634 1.4679e-08 Final line search alpha, max atom move = 1 1.4679e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9876 | 1.9876 | 1.9876 | 0.0 | 63.32 Neigh | 0.68632 | 0.68632 | 0.68632 | 0.0 | 21.86 Comm | 0.19 | 0.19 | 0.19 | 0.0 | 6.05 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.04 Other | | 0.2738 | | | 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: 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 = 246 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836750 -3010.1319 -3010.1319 3396.5246 -979.09076 110.84643 11057.818 -3010.1319 0 1836800 -3010.1542 -3010.1542 601.81688 -1209.2329 334.79875 2679.8848 -3010.1542 0 1836900 -3010.1552 -3010.1552 19.51812 15.290398 -0.24569011 43.509653 -3010.1552 0 1837000 -3010.1552 -3010.1552 -9.2668632 10.885998 -17.92631 -20.760277 -3010.1552 0 1837100 -3010.1552 -3010.1552 0.47991984 1.2805414 2.2860088 -2.1267907 -3010.1552 0 1837200 -3010.1552 -3010.1552 -0.5000487 0.47923018 -0.22399029 -1.755386 -3010.1552 0 1837300 -3010.1552 -3010.1552 0.32593224 1.080986 0.10040269 -0.20359194 -3010.1552 0 1837344 -3010.1552 -3010.1552 0.045760183 -0.013476236 0.12109404 0.029662748 -3010.1552 0 Loop time of 1.68902 on 1 procs for 594 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 = -3010.13186542 -3010.15521036 -3010.15521036 Force two-norm initial, final = 10.9824 0.000140488 Force max component initial, final = 10.5364 0.000115403 Final line search alpha, max atom move = 1 0.000115403 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 65.96 Neigh | 0.34149 | 0.34149 | 0.34149 | 0.0 | 20.22 Comm | 0.084617 | 0.084617 | 0.084617 | 0.0 | 5.01 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.05 Other | | 0.1478 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1837344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837344 -3009.7954 -3009.7954 2074.8828 -622.97189 26.777463 6820.843 -3009.7954 0 1837400 -3009.804 -3009.804 -171.48769 -68.353993 -5.104043 -441.00503 -3009.804 0 1837500 -3009.8044 -3009.8044 6.8057148 8.7590805 6.6765126 4.9815512 -3009.8044 0 1837600 -3009.8044 -3009.8044 2.0389087 3.4785985 -1.5264356 4.1645631 -3009.8044 0 1837700 -3009.8044 -3009.8044 1.0099256 3.1090845 1.485567 -1.5648748 -3009.8044 0 1837800 -3009.8044 -3009.8044 -0.068201545 0.017419148 -0.3831874 0.16116362 -3009.8044 0 1837900 -3009.8044 -3009.8044 -0.44814806 -0.72015626 0.044936393 -0.66922431 -3009.8044 0 1838000 -3009.8044 -3009.8044 -0.091814712 -0.13602 -0.12791318 -0.011510953 -3009.8044 0 1838097 -3009.8044 -3009.8044 0.0011443389 0.0062825614 -0.0029157199 6.617509e-05 -3009.8044 0 Loop time of 2.25122 on 1 procs for 753 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 = -3009.79541255 -3009.80437852 -3009.80437852 Force two-norm initial, final = 6.77352 6.83242e-06 Force max component initial, final = 6.50043 5.9882e-06 Final line search alpha, max atom move = 1 5.9882e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6417 | 1.6417 | 1.6417 | 0.0 | 72.93 Neigh | 0.36546 | 0.36546 | 0.36546 | 0.0 | 16.23 Comm | 0.066839 | 0.066839 | 0.066839 | 0.0 | 2.97 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.04 Other | | 0.1759 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1838097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838097 -3009.6628 -3009.6628 806.24054 -198.28759 -11.160755 2628.17 -3009.6628 0 1838100 -3009.663 -3009.663 937.55749 243.65943 128.26206 2440.751 -3009.663 0 1838200 -3009.6642 -3009.6642 -60.630236 -126.96316 -28.625434 -26.302116 -3009.6642 0 1838300 -3009.6642 -3009.6642 1.1818768 1.2798337 1.2997043 0.96609223 -3009.6642 0 1838400 -3009.6642 -3009.6642 -0.015067304 0.053795441 0.04779829 -0.14679564 -3009.6642 0 1838500 -3009.6642 -3009.6642 0.22169184 0.10028509 0.26294954 0.3018409 -3009.6642 0 1838600 -3009.6642 -3009.6642 0.00059941909 0.00079093328 0.00020179846 0.00080552553 -3009.6642 0 1838700 -3009.6642 -3009.6642 0.00013889499 0.00013827521 0.0001473364 0.00013107336 -3009.6642 0 1838755 -3009.6642 -3009.6642 1.0204541e-07 -1.0205837e-06 5.6159724e-07 7.6512268e-07 -3009.6642 0 Loop time of 1.9951 on 1 procs for 658 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 = -3009.66279319 -3009.66420588 -3009.66420588 Force two-norm initial, final = 2.61208 1.52915e-09 Force max component initial, final = 2.50501 9.72804e-10 Final line search alpha, max atom move = 1 9.72804e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 69.89 Neigh | 0.31287 | 0.31287 | 0.31287 | 0.0 | 15.68 Comm | 0.070626 | 0.070626 | 0.070626 | 0.0 | 3.54 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.2161 | | | 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: 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 = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838755 -3009.7324 -3009.7324 -293.16706 259.21407 -2.9732552 -1135.742 -3009.7324 0 1838800 -3009.7327 -3009.7327 5.2632659 31.12508 -0.34012698 -14.995155 -3009.7327 0 1838900 -3009.7327 -3009.7327 6.0939218 -13.993649 20.609402 11.666011 -3009.7327 0 1839000 -3009.7327 -3009.7327 -0.04698314 0.54794156 0.12046353 -0.80935451 -3009.7327 0 1839100 -3009.7327 -3009.7327 0.0015811788 0.002444941 0.0042994801 -0.0020008846 -3009.7327 0 1839200 -3009.7327 -3009.7327 -1.152996e-06 -2.0150765e-06 -2.2245887e-06 7.8067717e-07 -3009.7327 0 1839300 -3009.7327 -3009.7327 -2.4448785e-07 -4.9301209e-08 3.504703e-07 -1.0346326e-06 -3009.7327 0 1839400 -3009.7327 -3009.7327 2.2398109e-08 -1.37185e-07 2.6686873e-08 1.7769246e-07 -3009.7327 0 1839462 -3009.7327 -3009.7327 4.4523445e-08 1.212435e-07 9.4690215e-08 -8.2363377e-08 -3009.7327 0 Loop time of 1.51975 on 1 procs for 707 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 = -3009.73240738 -3009.73270667 -3009.73270667 Force two-norm initial, final = 1.15941 1.77967e-10 Force max component initial, final = 1.08257 1.15564e-10 Final line search alpha, max atom move = 1 1.15564e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 75.03 Neigh | 0.16104 | 0.16104 | 0.16104 | 0.0 | 10.60 Comm | 0.072635 | 0.072635 | 0.072635 | 0.0 | 4.78 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.06 Other | | 0.1446 | | | 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: 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 = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839462 -3010.0042 -3010.0042 -1593.0953 394.65418 -2.4043693 -5171.5356 -3010.0042 0 1839500 -3010.0094 -3010.0094 39.151063 8.6822119 240.38702 -131.61605 -3010.0094 0 1839600 -3010.0096 -3010.0096 -5.6727914 -8.7024105 -2.5896587 -5.7263049 -3010.0096 0 1839700 -3010.0096 -3010.0096 -1.2125576 -4.2267208 1.4448152 -0.85576725 -3010.0096 0 1839800 -3010.0096 -3010.0096 -1.1412127 -1.2342648 -1.4460571 -0.74331634 -3010.0096 0 1839900 -3010.0096 -3010.0096 -0.0042071265 -0.021654049 0.14226899 -0.13323632 -3010.0096 0 1840000 -3010.0096 -3010.0096 -0.011221467 -0.0065948162 -0.0092832347 -0.017786349 -3010.0096 0 1840100 -3010.0096 -3010.0096 -1.4372117e-05 0.00019156758 -0.00018078556 -5.3898369e-05 -3010.0096 0 1840191 -3010.0096 -3010.0096 6.0449337e-08 -7.7408671e-07 -1.5998775e-06 2.5553122e-06 -3010.0096 0 Loop time of 1.3817 on 1 procs for 729 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 = -3010.00421449 -3010.00964604 -3010.00964604 Force two-norm initial, final = 5.129 8.74992e-09 Force max component initial, final = 4.92932 2.43563e-09 Final line search alpha, max atom move = 1 2.43563e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 75.10 Neigh | 0.15548 | 0.15548 | 0.15548 | 0.0 | 11.25 Comm | 0.051117 | 0.051117 | 0.051117 | 0.0 | 3.70 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.07 Other | | 0.1363 | | | 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 = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840191 -3010.4819 -3010.4819 -2773.0884 774.03251 -115.35684 -8977.941 -3010.4819 0 1840200 -3010.4933 -3010.4933 1914.4865 699.97545 3254.6454 1788.8387 -3010.4933 0 1840300 -3010.4985 -3010.4985 -157.63524 -148.21935 -150.34243 -174.34394 -3010.4985 0 1840400 -3010.4986 -3010.4986 3.562285 8.4600318 0.80646801 1.4203552 -3010.4986 0 1840500 -3010.4986 -3010.4986 3.216261 -1.0074963 5.9722227 4.6840565 -3010.4986 0 1840600 -3010.4986 -3010.4986 -0.045710379 0.045368128 -0.10860293 -0.073896336 -3010.4986 0 1840700 -3010.4986 -3010.4986 -0.016063409 0.03829621 -0.039882557 -0.046603879 -3010.4986 0 1840800 -3010.4986 -3010.4986 0.051994992 0.047849076 0.068304844 0.039831056 -3010.4986 0 1840900 -3010.4986 -3010.4986 -0.021637665 -0.10653767 -0.04882897 0.090453642 -3010.4986 0 1841000 -3010.4986 -3010.4986 2.1995487e-05 -0.00056920505 -2.1399386e-05 0.0006565909 -3010.4986 0 1841065 -3010.4986 -3010.4986 -4.2425154e-06 -6.1824117e-06 -2.9597705e-06 -3.5853639e-06 -3010.4986 0 Loop time of 2.06095 on 1 procs for 874 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 = -3010.48192158 -3010.49862864 -3010.49862864 Force two-norm initial, final = 8.91236 7.39356e-09 Force max component initial, final = 8.55665 5.89127e-09 Final line search alpha, max atom move = 1 5.89127e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5938 | 1.5938 | 1.5938 | 0.0 | 77.33 Neigh | 0.23578 | 0.23578 | 0.23578 | 0.0 | 11.44 Comm | 0.062322 | 0.062322 | 0.062322 | 0.0 | 3.02 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.05 Other | | 0.1677 | | | 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: 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 = 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 : 1841065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841065 -3011.1733 -3011.1733 -3948.9076 1054.3826 -176.71459 -12724.391 -3011.1733 0 1841100 -3011.2044 -3011.2044 -224.43647 251.53496 733.05146 -1657.8958 -3011.2044 0 1841200 -3011.2075 -3011.2075 56.878394 -34.455346 95.192037 109.89849 -3011.2075 0 1841300 -3011.2075 -3011.2075 0.015115534 -31.862944 5.5360553 26.372235 -3011.2075 0 1841400 -3011.2076 -3011.2076 -2.8826565 -10.462973 -11.987525 13.802529 -3011.2076 0 1841500 -3011.2076 -3011.2076 2.5423753 3.471847 3.472686 0.68259285 -3011.2076 0 1841600 -3011.2076 -3011.2076 -0.011449802 -0.015198477 1.2694772 -1.2886282 -3011.2076 0 1841700 -3011.2076 -3011.2076 -0.027878246 -1.7994396 -0.29938897 2.0151938 -3011.2076 0 1841800 -3011.2076 -3011.2076 -0.0037948337 0.0075274007 -0.01970077 0.00078886834 -3011.2076 0 1841900 -3011.2076 -3011.2076 0.2346919 0.12748986 0.30293914 0.27364669 -3011.2076 0 1841926 -3011.2076 -3011.2076 -0.072183517 -0.084305316 -0.01917747 -0.11306777 -3011.2076 0 Loop time of 2.12008 on 1 procs for 861 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 = -3011.17329902 -3011.20755212 -3011.20755212 Force two-norm initial, final = 12.6299 0.000137149 Force max component initial, final = 12.1253 0.000107744 Final line search alpha, max atom move = 1 0.000107744 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 71.00 Neigh | 0.3272 | 0.3272 | 0.3272 | 0.0 | 15.43 Comm | 0.061151 | 0.061151 | 0.061151 | 0.0 | 2.88 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.05 Other | | 0.2251 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1841926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841926 -3012.0893 -3012.0893 -5052.181 1300.7112 -151.3776 -16305.877 -3012.0893 0 1842000 -3012.1456 -3012.1456 -782.98522 -122.13972 -175.64057 -2051.1754 -3012.1456 0 1842100 -3012.1472 -3012.1472 5.0638742 18.085013 -11.340045 8.4466549 -3012.1472 0 1842200 -3012.1472 -3012.1472 0.024748046 -25.041852 24.857514 0.25858143 -3012.1472 0 1842300 -3012.1472 -3012.1472 -1.0609092 -1.5111006 -3.2139702 1.5423431 -3012.1472 0 1842400 -3012.1472 -3012.1472 0.35425128 6.4803421 0.1031377 -5.5207259 -3012.1472 0 1842500 -3012.1472 -3012.1472 -0.6447528 -0.84916106 0.73071296 -1.8158103 -3012.1472 0 1842558 -3012.1472 -3012.1472 -0.13170988 0.26772283 -0.46227191 -0.20058055 -3012.1472 0 Loop time of 2.34889 on 1 procs for 632 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 = -3012.0892931 -3012.14723727 -3012.14723727 Force two-norm initial, final = 16.1902 0.000553567 Force max component initial, final = 15.5345 0.000440285 Final line search alpha, max atom move = 1 0.000440285 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 62.77 Neigh | 0.5705 | 0.5705 | 0.5705 | 0.0 | 24.29 Comm | 0.081054 | 0.081054 | 0.081054 | 0.0 | 3.45 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.03 Other | | 0.222 | | | 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: 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 = 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 : 1842558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842558 -3013.2404 -3013.2404 -6337.7303 1284.6257 -245.21941 -20052.597 -3013.2404 0 1842600 -3013.325 -3013.325 -277.18909 290.7192 -1037.6299 -84.656596 -3013.325 0 1842700 -3013.3291 -3013.3291 -18.978993 -66.507223 -23.123203 32.693447 -3013.3291 0 1842800 -3013.3292 -3013.3292 -14.631625 -23.157384 9.500064 -30.237555 -3013.3292 0 1842900 -3013.3292 -3013.3292 -10.831373 -21.61143 -6.5297907 -4.3528995 -3013.3292 0 1843000 -3013.3292 -3013.3292 -0.39288071 0.1378734 -0.61743408 -0.69908144 -3013.3292 0 1843100 -3013.3292 -3013.3292 0.010231062 -0.030438797 -0.13508639 0.19621837 -3013.3292 0 1843200 -3013.3292 -3013.3292 0.012881491 0.038316677 -0.0027721184 0.0030999146 -3013.3292 0 1843300 -3013.3292 -3013.3292 -3.9472846e-06 6.5553137e-05 0.00012227568 -0.00019967067 -3013.3292 0 1843353 -3013.3292 -3013.3292 -1.9818415e-07 -1.7732137e-07 -5.4813871e-09 -4.1174968e-07 -3013.3292 0 Loop time of 2.78969 on 1 procs for 795 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 = -3013.24038767 -3013.32917654 -3013.32917654 Force two-norm initial, final = 19.8859 4.53833e-10 Force max component initial, final = 19.0983 3.92152e-10 Final line search alpha, max atom move = 1 3.92152e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0799 | 2.0799 | 2.0799 | 0.0 | 74.55 Neigh | 0.35204 | 0.35204 | 0.35204 | 0.0 | 12.62 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 3.65 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.03 Other | | 0.2548 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 198 Dangerous builds = 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 : 1843353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843353 -3014.639 -3014.639 -7545.9423 1286.129 -311.42372 -23612.532 -3014.639 0 1843400 -3014.7593 -3014.7593 60.106937 -203.5442 44.184774 339.68024 -3014.7593 0 1843500 -3014.7647 -3014.7647 -7.4049272 -3.2167052 13.09651 -32.094586 -3014.7647 0 1843600 -3014.7647 -3014.7647 -9.1845004 17.208646 24.733539 -69.495686 -3014.7647 0 1843700 -3014.7647 -3014.7647 2.6595975 3.4146466 3.1758809 1.3882651 -3014.7647 0 1843718 -3014.7647 -3014.7647 0.24924802 -0.41745946 0.37474268 0.79046083 -3014.7647 0 Loop time of 1.08996 on 1 procs for 365 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.63896718 -3014.76474308 -3014.76474308 Force two-norm initial, final = 23.4096 0.00124094 Force max component initial, final = 22.4803 0.00075256 Final line search alpha, max atom move = 1 0.00075256 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62093 | 0.62093 | 0.62093 | 0.0 | 56.97 Neigh | 0.31063 | 0.31063 | 0.31063 | 0.0 | 28.50 Comm | 0.052723 | 0.052723 | 0.052723 | 0.0 | 4.84 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.04 Other | | 0.1051 | | | 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: 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 = 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 : 1843718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843718 -3016.2943 -3016.2943 -8656.9898 1114.4396 -158.67387 -26926.735 -3016.2943 0 1843800 -3016.4604 -3016.4604 -95.55034 -193.53955 -93.752827 0.64135298 -3016.4604 0 1843900 -3016.4619 -3016.4619 14.180302 28.066936 2.7012612 11.772708 -3016.4619 0 1844000 -3016.462 -3016.462 -39.612995 -75.496233 -0.13932892 -43.203423 -3016.462 0 1844100 -3016.462 -3016.462 -1.6791495 -0.32029945 0.06481359 -4.7819626 -3016.462 0 1844200 -3016.462 -3016.462 0.73917231 1.7410572 -0.24919132 0.72565101 -3016.462 0 1844300 -3016.462 -3016.462 -1.1116981 -0.78083217 -0.76342054 -1.7908415 -3016.462 0 1844400 -3016.462 -3016.462 -0.03677442 -0.22563922 0.087170655 0.028145308 -3016.462 0 1844500 -3016.462 -3016.462 0.0089614215 -0.02062649 0.032027401 0.015483353 -3016.462 0 1844600 -3016.462 -3016.462 -0.00032078525 -0.00027909676 0.00040492701 -0.001088186 -3016.462 0 1844700 -3016.462 -3016.462 -7.1114056e-05 -8.9612134e-05 -6.9667234e-05 -5.4062799e-05 -3016.462 0 1844800 -3016.462 -3016.462 3.7058259e-08 -1.4690135e-07 7.4762368e-08 1.8331376e-07 -3016.462 0 Loop time of 3.84369 on 1 procs for 1082 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 = -3016.29428614 -3016.46195848 -3016.46195848 Force two-norm initial, final = 26.6911 3.26644e-10 Force max component initial, final = 25.6243 1.74449e-10 Final line search alpha, max atom move = 1 1.74449e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8293 | 2.8293 | 2.8293 | 0.0 | 73.61 Neigh | 0.51437 | 0.51437 | 0.51437 | 0.0 | 13.38 Comm | 0.15297 | 0.15297 | 0.15297 | 0.0 | 3.98 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.01 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.04 Other | | 0.345 | | | 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: 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 = 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 : 1844800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844800 -3018.2081 -3018.2081 -9833.4196 701.78833 -4.023952 -30198.023 -3018.2081 0 1844900 -3018.4191 -3018.4191 -430.36869 -820.91536 204.99042 -675.18112 -3018.4191 0 1845000 -3018.4213 -3018.4213 -5.3257627 22.000657 25.68027 -63.658215 -3018.4213 0 1845100 -3018.4213 -3018.4213 0.85603857 6.9466028 -1.4371181 -2.941369 -3018.4213 0 1845200 -3018.4213 -3018.4213 -2.5804414 -3.2438773 1.0603489 -5.5577957 -3018.4213 0 1845300 -3018.4213 -3018.4213 0.4009902 -0.7583151 0.53325622 1.4280295 -3018.4213 0 1845400 -3018.4213 -3018.4213 0.077654989 0.00083839569 -0.083976532 0.3161031 -3018.4213 0 1845500 -3018.4213 -3018.4213 0.033802323 0.080288558 -0.096654787 0.1177732 -3018.4213 0 1845600 -3018.4213 -3018.4213 0.0013479819 0.00092451461 0.0026985127 0.00042091837 -3018.4213 0 1845700 -3018.4213 -3018.4213 2.6589855e-05 3.2093953e-05 1.9538885e-05 2.8136726e-05 -3018.4213 0 1845747 -3018.4213 -3018.4213 -1.4766176e-05 -3.6408214e-05 -4.8042704e-06 -3.0860421e-06 -3018.4213 0 Loop time of 3.01113 on 1 procs for 947 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 = -3018.20805134 -3018.42134233 -3018.42134233 Force two-norm initial, final = 29.9123 3.52315e-08 Force max component initial, final = 28.7229 3.46075e-08 Final line search alpha, max atom move = 1 3.46075e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1602 | 2.1602 | 2.1602 | 0.0 | 71.74 Neigh | 0.48605 | 0.48605 | 0.48605 | 0.0 | 16.14 Comm | 0.1408 | 0.1408 | 0.1408 | 0.0 | 4.68 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.04 Other | | 0.2226 | | | 7.39 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: 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 = 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 : 1845747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845747 -3020.3627 -3020.3627 -10702.613 82.237237 163.63467 -32353.712 -3020.3627 0 1845800 -3020.6058 -3020.6058 -1057.2324 -2044.3253 -52.923518 -1074.4483 -3020.6058 0 1845900 -3020.6163 -3020.6163 -497.93331 -1195.265 31.04058 -329.57555 -3020.6163 0 1846000 -3020.6167 -3020.6167 40.826309 164.13396 -131.46301 89.807981 -3020.6167 0 1846100 -3020.6168 -3020.6168 4.0431231 -0.74587921 8.3781987 4.49705 -3020.6168 0 1846200 -3020.6168 -3020.6168 -0.098534585 0.29796688 -0.61575251 0.022181883 -3020.6168 0 1846300 -3020.6168 -3020.6168 -0.33924581 0.058595806 -0.76149076 -0.31484248 -3020.6168 0 1846400 -3020.6168 -3020.6168 -0.0094453302 -0.20274984 -0.027644238 0.20205809 -3020.6168 0 1846500 -3020.6168 -3020.6168 0.0044504531 0.02680581 0.0039706955 -0.017425146 -3020.6168 0 1846600 -3020.6168 -3020.6168 -0.0094434587 -0.014449228 0.013905939 -0.027787087 -3020.6168 0 1846700 -3020.6168 -3020.6168 7.7946049e-05 -0.000663086 -0.00018906763 0.0010859918 -3020.6168 0 1846800 -3020.6168 -3020.6168 0.00010882285 0.00010647312 0.00010373875 0.00011625667 -3020.6168 0 1846900 -3020.6168 -3020.6168 1.0878577e-06 1.4192181e-06 -1.1826445e-07 1.9626193e-06 -3020.6168 0 1846934 -3020.6168 -3020.6168 1.5852957e-06 1.1505664e-07 1.6403274e-06 3.000503e-06 -3020.6168 0 Loop time of 3.76437 on 1 procs for 1187 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 = -3020.3627122 -3020.61678159 -3020.61678159 Force two-norm initial, final = 32.0795 3.30776e-09 Force max component initial, final = 30.7562 2.85246e-09 Final line search alpha, max atom move = 1 2.85246e-09 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7637 | 2.7637 | 2.7637 | 0.0 | 73.42 Neigh | 0.53828 | 0.53828 | 0.53828 | 0.0 | 14.30 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 3.99 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.01 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.05 Other | | 0.31 | | | 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: 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 = 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 : 1846934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846934 -3022.7018 -3022.7018 -11391.422 -866.43018 581.98555 -33889.821 -3022.7018 0 1847000 -3022.9757 -3022.9757 -1401.1449 -429.90589 -1049.6039 -2723.9249 -3022.9757 0 1847100 -3022.9845 -3022.9845 -4.7789183 300.92039 -223.67458 -91.582561 -3022.9845 0 1847200 -3022.9846 -3022.9846 12.793122 54.241588 -8.6102902 -7.2519302 -3022.9846 0 1847300 -3022.9846 -3022.9846 -6.3053214 -11.685434 -6.851711 -0.3788196 -3022.9846 0 1847400 -3022.9846 -3022.9846 9.6323087 18.544334 2.425913 7.9266787 -3022.9846 0 1847500 -3022.9846 -3022.9846 -0.076932677 1.9960361 -1.377012 -0.84982211 -3022.9846 0 1847600 -3022.9846 -3022.9846 -2.4775253 -3.4811409 0.66497543 -4.6164104 -3022.9846 0 1847700 -3022.9846 -3022.9846 0.25846157 -0.10297158 0.88465037 -0.0062940589 -3022.9846 0 1847800 -3022.9846 -3022.9846 -0.0074257476 -0.028685602 0.027871304 -0.021462945 -3022.9846 0 1847900 -3022.9846 -3022.9846 -0.0060137926 0.0011478296 0.0014929763 -0.020682184 -3022.9846 0 1848000 -3022.9846 -3022.9846 -4.1298219e-05 -0.00046540867 2.6019211e-05 0.00031549481 -3022.9846 0 1848100 -3022.9846 -3022.9846 -3.9395813e-07 1.1975349e-05 3.5654419e-05 -4.8811643e-05 -3022.9846 0 1848118 -3022.9846 -3022.9846 -9.1101705e-08 -4.1266551e-06 3.8266558e-06 2.6694257e-08 -3022.9846 0 Loop time of 3.2684 on 1 procs for 1184 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 = -3022.70180251 -3022.98464811 -3022.98464811 Force two-norm initial, final = 33.6259 5.36382e-09 Force max component initial, final = 32.1972 3.91769e-09 Final line search alpha, max atom move = 1 3.91769e-09 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4009 | 2.4009 | 2.4009 | 0.0 | 73.46 Neigh | 0.469 | 0.469 | 0.469 | 0.0 | 14.35 Comm | 0.13238 | 0.13238 | 0.13238 | 0.0 | 4.05 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.05 Other | | 0.2641 | | | 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: 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 = 328 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 : 1848118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848118 -3025.1129 -3025.1129 -11399.525 -2207.2192 1264.845 -33256.202 -3025.1129 0 1848200 -3025.3888 -3025.3888 -142.54392 606.06967 -480.60899 -553.09246 -3025.3888 0 1848300 -3025.3937 -3025.3937 -30.490914 -45.722613 -19.011681 -26.738448 -3025.3937 0 1848400 -3025.3938 -3025.3938 -3.1323387 4.8017862 -15.126388 0.92758583 -3025.3938 0 1848500 -3025.3938 -3025.3938 -0.85745651 -8.8540636 -0.96655926 7.2482533 -3025.3938 0 1848600 -3025.3938 -3025.3938 1.1136136 -0.35369157 -0.10324567 3.7977781 -3025.3938 0 1848700 -3025.3938 -3025.3938 -0.77871476 0.016474822 -0.21876592 -2.1338532 -3025.3938 0 1848794 -3025.3938 -3025.3938 -1.1098121 -0.2098965 -0.99950572 -2.120034 -3025.3938 0 Loop time of 2.5423 on 1 procs for 676 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3025.11285506 -3025.39382695 -3025.39382695 Force two-norm initial, final = 33.1195 0.00243144 Force max component initial, final = 31.5759 0.0020131 Final line search alpha, max atom move = 1 0.0020131 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 64.81 Neigh | 0.52898 | 0.52898 | 0.52898 | 0.0 | 20.81 Comm | 0.13453 | 0.13453 | 0.13453 | 0.0 | 5.29 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.04 Other | | 0.23 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 264 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848794 -3027.3953 -3027.3953 -10753.413 -3773.7069 2124.514 -30611.046 -3027.3953 0 1848800 -3027.555 -3027.555 1467.5653 208.90786 2933.2227 1260.5654 -3027.555 0 1848900 -3027.6307 -3027.6307 -355.26144 775.31415 -998.67645 -842.422 -3027.6307 0 1849000 -3027.6325 -3027.6325 5.4940173 2.4974517 25.646452 -11.661852 -3027.6325 0 1849100 -3027.6325 -3027.6325 6.2198381 54.876853 -48.64136 12.424021 -3027.6325 0 1849200 -3027.6325 -3027.6325 -42.577998 -3.3348323 -49.944566 -74.454596 -3027.6325 0 1849300 -3027.6325 -3027.6325 -0.69115819 0.15930292 -1.3634544 -0.86932311 -3027.6325 0 1849400 -3027.6325 -3027.6325 1.1349055 0.86907018 0.41018862 2.1254576 -3027.6325 0 1849500 -3027.6325 -3027.6325 0.18373052 0.1319238 0.18411476 0.23515301 -3027.6325 0 1849600 -3027.6325 -3027.6325 -0.010029056 0.016610704 -0.039878593 -0.0068192797 -3027.6325 0 1849700 -3027.6325 -3027.6325 0.00019411973 0.0013411177 -0.00096818165 0.00020942314 -3027.6325 0 1849800 -3027.6325 -3027.6325 0.00013695291 4.1377639e-05 0.00022915678 0.0001403243 -3027.6325 0 1849858 -3027.6325 -3027.6325 5.1677837e-07 1.5263236e-06 3.3091998e-06 -3.2851883e-06 -3027.6325 0 Loop time of 3.09964 on 1 procs for 1064 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 = -3027.3952634 -3027.63253395 -3027.63253395 Force two-norm initial, final = 30.6849 4.94383e-09 Force max component initial, final = 29.0474 3.13844e-09 Final line search alpha, max atom move = 1 3.13844e-09 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3551 | 2.3551 | 2.3551 | 0.0 | 75.98 Neigh | 0.30704 | 0.30704 | 0.30704 | 0.0 | 9.91 Comm | 0.10592 | 0.10592 | 0.10592 | 0.0 | 3.42 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.01 Modify | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 0.05 Other | | 0.3296 | | | 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: 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 = 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 : 1849858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849858 -3029.2708 -3029.2708 -8648.2937 -5380.8743 3572.0784 -24136.085 -3029.2708 0 1849900 -3029.4088 -3029.4088 -1213.9856 -1886.7877 -119.63555 -1635.5336 -3029.4088 0 1850000 -3029.4185 -3029.4185 130.44758 99.733265 158.20286 133.40661 -3029.4185 0 1850100 -3029.4192 -3029.4192 -8.2528977 32.020003 -50.794699 -5.9839975 -3029.4192 0 1850200 -3029.4192 -3029.4192 -7.2269082 -7.9788057 -5.54448 -8.157439 -3029.4192 0 1850300 -3029.4192 -3029.4192 0.77297723 -0.086354859 1.7418006 0.66348591 -3029.4192 0 1850400 -3029.4192 -3029.4192 -13.497475 0.26543302 -27.748814 -13.009043 -3029.4192 0 1850500 -3029.4192 -3029.4192 -0.24387007 -0.36410297 0.020448549 -0.38795579 -3029.4192 0 1850600 -3029.4192 -3029.4192 -0.030265043 -0.05183535 -0.34798622 0.30902644 -3029.4192 0 1850700 -3029.4192 -3029.4192 0.00057140849 0.00085960176 -0.0014361428 0.0022907665 -3029.4192 0 1850800 -3029.4192 -3029.4192 -7.8138196e-05 0.00014806093 -0.000100059 -0.00028241652 -3029.4192 0 1850845 -3029.4192 -3029.4192 -7.3231424e-08 7.5881755e-07 2.6714852e-07 -1.2456603e-06 -3029.4192 0 Loop time of 3.19622 on 1 procs for 987 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 = -3029.27082797 -3029.41921469 -3029.41921469 Force two-norm initial, final = 24.7817 3.32266e-09 Force max component initial, final = 22.8913 1.18154e-09 Final line search alpha, max atom move = 1 1.18154e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2111 | 2.2111 | 2.2111 | 0.0 | 69.18 Neigh | 0.58505 | 0.58505 | 0.58505 | 0.0 | 18.30 Comm | 0.099333 | 0.099333 | 0.099333 | 0.0 | 3.11 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.04 Other | | 0.299 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 322 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 : 1850845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850845 -3030.4392 -3030.4392 -5591.1495 -6988.7385 5226.9183 -15011.628 -3030.4392 0 1850900 -3030.4925 -3030.4925 576.18744 152.86077 978.06111 597.64044 -3030.4925 0 1851000 -3030.494 -3030.494 11.965601 20.888846 -21.382088 36.390046 -3030.494 0 1851100 -3030.494 -3030.494 5.9170279 -9.5631215 1.2233523 26.090853 -3030.494 0 1851200 -3030.494 -3030.494 1.8148846 2.2233281 -1.2113071 4.4326328 -3030.494 0 1851300 -3030.494 -3030.494 -0.22419248 -3.9980902 -2.3878847 5.7133975 -3030.494 0 1851348 -3030.494 -3030.494 0.016550194 0.30544378 -0.41581693 0.16002373 -3030.494 0 Loop time of 2.1617 on 1 procs for 503 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 = -3030.43915941 -3030.49402729 -3030.49402729 Force two-norm initial, final = 17.0559 0.000590912 Force max component initial, final = 14.2318 0.00039405 Final line search alpha, max atom move = 1 0.00039405 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 57.09 Neigh | 0.62439 | 0.62439 | 0.62439 | 0.0 | 28.88 Comm | 0.080975 | 0.080975 | 0.080975 | 0.0 | 3.75 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.03 Other | | 0.2214 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60114 ave 60114 max 60114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60114 Ave neighs/atom = 518.224 Neighbor list builds = 219 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851348 -3030.7456 -3030.7456 -1282.9143 -7578.0641 7048.2141 -3318.8927 -3030.7456 0 1851400 -3030.7497 -3030.7497 -112.88264 273.01456 -97.957615 -513.70486 -3030.7497 0 1851500 -3030.7498 -3030.7498 0.45632695 -1.230136 2.3346392 0.26447763 -3030.7498 0 1851600 -3030.7498 -3030.7498 1.0231758 1.0408572 1.7372659 0.29140444 -3030.7498 0 1851700 -3030.7498 -3030.7498 -3.4261044 0.93102707 -6.5514197 -4.6579206 -3030.7498 0 1851746 -3030.7498 -3030.7498 -1.4546484 -0.60995636 -1.0186038 -2.735385 -3030.7498 0 Loop time of 0.994307 on 1 procs for 398 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.74557325 -3030.74981871 -3030.74981871 Force two-norm initial, final = 10.3542 0.00320524 Force max component initial, final = 7.18268 0.0025927 Final line search alpha, max atom move = 1 0.0025927 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63666 | 0.63666 | 0.63666 | 0.0 | 64.03 Neigh | 0.20025 | 0.20025 | 0.20025 | 0.0 | 20.14 Comm | 0.044966 | 0.044966 | 0.044966 | 0.0 | 4.52 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.1118 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851746 -3030.2807 -3030.2807 2453.8794 -7486.0161 7944.4539 6903.2005 -3030.2807 0 1851800 -3030.2925 -3030.2925 -313.5817 -43.079993 -440.90091 -456.7642 -3030.2925 0 1851900 -3030.293 -3030.293 -4.1674304 -1.5121183 -1.7701849 -9.219988 -3030.293 0 1852000 -3030.2931 -3030.2931 -8.742068 2.0992282 -23.126964 -5.1984688 -3030.2931 0 1852097 -3030.2931 -3030.2931 0.45480586 0.61734552 0.23575577 0.5113163 -3030.2931 0 Loop time of 1.33616 on 1 procs for 351 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 = -3030.2806622 -3030.29306615 -3030.29306615 Force two-norm initial, final = 12.4187 0.0012552 Force max component initial, final = 7.52955 0.000585305 Final line search alpha, max atom move = 1 0.000585305 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73338 | 0.73338 | 0.73338 | 0.0 | 54.89 Neigh | 0.43761 | 0.43761 | 0.43761 | 0.0 | 32.75 Comm | 0.069421 | 0.069421 | 0.069421 | 0.0 | 5.20 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.04 Other | | 0.09514 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 206 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 : 1852097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852097 -3031.0976 -3031.0976 -4475.8611 -886.98032 -764.486 -11776.117 -3031.0976 0 1852100 -3031.1026 -3031.1026 1879.6107 -4490.2627 -5089.2811 15218.376 -3031.1026 0 1852200 -3031.1305 -3031.1305 -134.53595 -111.06218 -207.81153 -84.734152 -3031.1305 0 1852300 -3031.1306 -3031.1306 -4.4240746 -7.2941157 -27.440356 21.462248 -3031.1306 0 1852400 -3031.1306 -3031.1306 0.68726689 -1.3640178 8.4846091 -5.0587906 -3031.1306 0 1852500 -3031.1306 -3031.1306 -0.40804124 -1.8764766 1.6326925 -0.9803396 -3031.1306 0 1852600 -3031.1306 -3031.1306 -0.25319797 -0.29229258 -0.92171397 0.45441265 -3031.1306 0 1852700 -3031.1306 -3031.1306 0.16332109 -0.13064857 0.074695697 0.54591615 -3031.1306 0 1852800 -3031.1306 -3031.1306 0.035121204 0.010230336 0.029905971 0.065227306 -3031.1306 0 1852900 -3031.1306 -3031.1306 0.00012307524 3.3204236e-05 0.00027944682 5.6574674e-05 -3031.1306 0 1853000 -3031.1306 -3031.1306 8.2965558e-06 7.5864178e-06 9.0212966e-06 8.2819529e-06 -3031.1306 0 1853051 -3031.1306 -3031.1306 -1.6715713e-09 3.0714461e-07 -2.7428885e-07 -3.7870474e-08 -3031.1306 0 Loop time of 1.92936 on 1 procs for 954 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 = -3031.09755863 -3031.13057625 -3031.13057625 Force two-norm initial, final = 11.7532 5.07438e-10 Force max component initial, final = 11.1622 2.91074e-10 Final line search alpha, max atom move = 1 2.91074e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 77.26 Neigh | 0.19375 | 0.19375 | 0.19375 | 0.0 | 10.04 Comm | 0.068103 | 0.068103 | 0.068103 | 0.0 | 3.53 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.07 Other | | 0.1752 | | | 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: 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 = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853051 -3030.3001 -3030.3001 4496.8787 -7335.9378 8853.1977 11973.376 -3030.3001 0 1853100 -3030.3316 -3030.3316 65.452074 89.266496 -16.457373 123.5471 -3030.3316 0 1853200 -3030.333 -3030.333 6.9822406 177.6433 70.644796 -227.34137 -3030.333 0 1853300 -3030.3331 -3030.3331 -13.94296 0.51682491 -18.624001 -23.721705 -3030.3331 0 1853400 -3030.3331 -3030.3331 -0.19790343 0.3595932 -0.4489902 -0.50431331 -3030.3331 0 1853465 -3030.3331 -3030.3331 1.1915614 1.8942747 1.2702124 0.41019714 -3030.3331 0 Loop time of 1.00132 on 1 procs for 414 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 = -3030.30005475 -3030.33314658 -3030.33314658 Force two-norm initial, final = 16.1423 0.00221187 Force max component initial, final = 11.3471 0.00179594 Final line search alpha, max atom move = 1 0.00179594 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60031 | 0.60031 | 0.60031 | 0.0 | 59.95 Neigh | 0.24997 | 0.24997 | 0.24997 | 0.0 | 24.96 Comm | 0.037999 | 0.037999 | 0.037999 | 0.0 | 3.79 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.1124 | | | 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: 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 = 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 : 1853465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853465 -3029.223 -3029.223 5928.4291 -6254.359 8086.2036 15953.443 -3029.223 0 1853500 -3029.2749 -3029.2749 -150.90524 -149.81429 109.72952 -412.63095 -3029.2749 0 1853600 -3029.279 -3029.279 187.57813 37.993128 226.79118 297.95009 -3029.279 0 1853700 -3029.2792 -3029.2792 1.4355331 -51.004031 -7.7468559 63.057487 -3029.2792 0 1853800 -3029.2792 -3029.2792 1.3700407 18.264149 -17.955237 3.8012105 -3029.2792 0 1853900 -3029.2792 -3029.2792 1.7670914 2.1081143 5.0812196 -1.8880598 -3029.2792 0 1854000 -3029.2792 -3029.2792 -0.012915509 0.0027813916 0.052828648 -0.094356567 -3029.2792 0 1854028 -3029.2792 -3029.2792 0.11549293 0.39243089 -0.018728944 -0.027223142 -3029.2792 0 Loop time of 1.48112 on 1 procs for 563 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 = -3029.22303191 -3029.27916876 -3029.27916876 Force two-norm initial, final = 18.5965 0.00052548 Force max component initial, final = 15.1216 0.000372126 Final line search alpha, max atom move = 1 0.000372126 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91239 | 0.91239 | 0.91239 | 0.0 | 61.60 Neigh | 0.33802 | 0.33802 | 0.33802 | 0.0 | 22.82 Comm | 0.053262 | 0.053262 | 0.053262 | 0.0 | 3.60 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.1764 | | | 11.91 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: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 270 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854028 -3028.1261 -3028.1261 6217.2203 -5231.3047 7120.1251 16762.841 -3028.1261 0 1854100 -3028.1852 -3028.1852 -186.33402 40.425304 -1230.6793 631.25188 -3028.1852 0 1854200 -3028.1861 -3028.1861 98.223794 -18.618872 75.993925 237.29633 -3028.1861 0 1854300 -3028.1861 -3028.1861 0.73925544 -26.719414 22.033816 6.9033639 -3028.1861 0 1854400 -3028.1862 -3028.1862 -0.036155192 0.19491988 -1.0740991 0.77071363 -3028.1862 0 1854500 -3028.1862 -3028.1862 4.336471 2.0351898 7.973558 3.0006653 -3028.1862 0 1854600 -3028.1862 -3028.1862 0.26143665 -0.0065723702 0.35955127 0.43133104 -3028.1862 0 1854700 -3028.1862 -3028.1862 1.0411252 0.46598835 0.41315542 2.2442318 -3028.1862 0 1854800 -3028.1862 -3028.1862 -0.070776579 -0.16607351 -0.39474723 0.34849101 -3028.1862 0 1854829 -3028.1862 -3028.1862 0.13136386 0.0036887378 0.53387924 -0.14347641 -3028.1862 0 Loop time of 1.96419 on 1 procs for 801 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 = -3028.12608882 -3028.18615499 -3028.18615499 Force two-norm initial, final = 18.6545 0.000547376 Force max component initial, final = 15.8925 0.000506236 Final line search alpha, max atom move = 1 0.000506236 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 72.60 Neigh | 0.3143 | 0.3143 | 0.3143 | 0.0 | 16.00 Comm | 0.065617 | 0.065617 | 0.065617 | 0.0 | 3.34 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.06 Other | | 0.1568 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1854829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854829 -3027.1472 -3027.1472 5668.1859 -4075.0292 5917.0912 15162.496 -3027.1472 0 1854900 -3027.1954 -3027.1954 -151.91834 283.14855 -92.672841 -646.23073 -3027.1954 0 1855000 -3027.1964 -3027.1964 -34.705547 101.64699 -206.7563 0.99267077 -3027.1964 0 1855100 -3027.1965 -3027.1965 -4.0641188 3.2217632 -12.899914 -2.5142055 -3027.1965 0 1855200 -3027.1965 -3027.1965 0.87007613 0.32128283 -1.2143526 3.5032982 -3027.1965 0 1855300 -3027.1965 -3027.1965 0.22192889 0.18426497 0.46253757 0.018984147 -3027.1965 0 1855400 -3027.1965 -3027.1965 0.036595881 0.069220395 0.016812037 0.023755211 -3027.1965 0 1855500 -3027.1965 -3027.1965 0.045407229 0.099941688 -0.029522301 0.0658023 -3027.1965 0 1855548 -3027.1965 -3027.1965 -0.013820225 -0.055377658 0.0089916768 0.0049253068 -3027.1965 0 Loop time of 1.7736 on 1 procs for 719 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 = -3027.14723728 -3027.19648072 -3027.19648072 Force two-norm initial, final = 16.5469 8.25726e-05 Force max component initial, final = 14.3787 5.25324e-05 Final line search alpha, max atom move = 1 5.25324e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 67.32 Neigh | 0.31881 | 0.31881 | 0.31881 | 0.0 | 17.98 Comm | 0.077624 | 0.077624 | 0.077624 | 0.0 | 4.38 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1819 | | | 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: 59938 ave 59938 max 59938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59938 Ave neighs/atom = 516.707 Neighbor list builds = 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 : 1855548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855548 -3026.363 -3026.363 4484.3556 -3086.3022 4361.1458 12178.223 -3026.363 0 1855600 -3026.3935 -3026.3935 637.62808 632.13151 552.229 728.52374 -3026.3935 0 1855700 -3026.3951 -3026.3951 93.787592 80.941651 8.9529632 191.46816 -3026.3951 0 1855800 -3026.3951 -3026.3951 -3.321273 -2.9986862 -3.1868354 -3.7782974 -3026.3951 0 1855900 -3026.3951 -3026.3951 1.3343426 2.0621746 2.0577477 -0.11689459 -3026.3951 0 1856000 -3026.3951 -3026.3951 0.49473949 0.53542683 0.37006825 0.5787234 -3026.3951 0 1856100 -3026.3951 -3026.3951 -0.977355 -1.1909133 -0.87098342 -0.8701683 -3026.3951 0 1856200 -3026.3951 -3026.3951 -0.21604945 -0.27389709 0.071522257 -0.44577351 -3026.3951 0 1856300 -3026.3951 -3026.3951 0.14992053 0.013939782 0.37369119 0.06213062 -3026.3951 0 1856400 -3026.3951 -3026.3951 0.11946979 0.20665367 -0.02260992 0.17436561 -3026.3951 0 1856428 -3026.3951 -3026.3951 -0.0084573751 -0.036372284 -0.016553384 0.027553543 -3026.3951 0 Loop time of 3.02953 on 1 procs for 880 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 = -3026.36298886 -3026.39512064 -3026.39512064 Force two-norm initial, final = 13.1328 5.96193e-05 Force max component initial, final = 11.5514 3.45088e-05 Final line search alpha, max atom move = 1 3.45088e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2408 | 2.2408 | 2.2408 | 0.0 | 73.97 Neigh | 0.33146 | 0.33146 | 0.33146 | 0.0 | 10.94 Comm | 0.18157 | 0.18157 | 0.18157 | 0.0 | 5.99 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.04 Other | | 0.274 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59877 ave 59877 max 59877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59877 Ave neighs/atom = 516.181 Neighbor list builds = 230 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856428 -3025.8119 -3025.8119 3162.9817 -2014.842 2881.7055 8622.0815 -3025.8119 0 1856500 -3025.8278 -3025.8278 -1074.1132 -1067.6816 -1451.308 -703.34996 -3025.8278 0 1856600 -3025.8281 -3025.8281 -34.495845 -32.317219 -17.963694 -53.20662 -3025.8281 0 1856700 -3025.8281 -3025.8281 2.0645041 1.8591902 2.2884162 2.0459058 -3025.8281 0 1856800 -3025.8281 -3025.8281 2.3737615 2.3365436 2.2479496 2.5367913 -3025.8281 0 1856900 -3025.8281 -3025.8281 0.67246642 1.4781832 -0.37601125 0.91522735 -3025.8281 0 1856984 -3025.8281 -3025.8281 0.045075364 0.19297167 -0.071808236 0.014062658 -3025.8281 0 Loop time of 1.71605 on 1 procs for 556 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 = -3025.81192872 -3025.82808506 -3025.82808506 Force two-norm initial, final = 9.19956 0.000447486 Force max component initial, final = 8.1798 0.000183105 Final line search alpha, max atom move = 1 0.000183105 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0966 | 1.0966 | 1.0966 | 0.0 | 63.90 Neigh | 0.33611 | 0.33611 | 0.33611 | 0.0 | 19.59 Comm | 0.095338 | 0.095338 | 0.095338 | 0.0 | 5.56 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.04 Other | | 0.1872 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 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 : 1856984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856984 -3025.5151 -3025.5151 1794.1634 -1096.0133 1673.8596 4804.6439 -3025.5151 0 1857000 -3025.5193 -3025.5193 -1376.5111 -1679.6928 -730.1603 -1719.6803 -3025.5193 0 1857100 -3025.52 -3025.52 -14.121233 -16.059568 -17.021777 -9.2823545 -3025.52 0 1857200 -3025.5201 -3025.5201 4.6262765 0.26979636 6.9714183 6.6376149 -3025.5201 0 1857300 -3025.5201 -3025.5201 0.76928222 0.85598064 0.49013154 0.96173447 -3025.5201 0 1857376 -3025.5201 -3025.5201 0.54750922 0.44533097 1.0520038 0.14519286 -3025.5201 0 Loop time of 1.68653 on 1 procs for 392 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 = -3025.515126 -3025.52005754 -3025.52005754 Force two-norm initial, final = 5.13216 0.00127489 Force max component initial, final = 4.5588 0.000998239 Final line search alpha, max atom move = 1 0.000998239 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 59.52 Neigh | 0.40855 | 0.40855 | 0.40855 | 0.0 | 24.22 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 6.50 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.03 Other | | 0.1637 | | | 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: 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 = 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 : 1857376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857376 -3025.4795 -3025.4795 240.42243 -149.28481 219.09149 651.46062 -3025.4795 0 1857400 -3025.4796 -3025.4796 -1.347271 4.6621997 19.691041 -28.395054 -3025.4796 0 1857500 -3025.4796 -3025.4796 2.7534374 -1.4678416 1.4466426 8.2815112 -3025.4796 0 1857600 -3025.4796 -3025.4796 0.5583152 0.32717433 0.29344688 1.0543244 -3025.4796 0 1857700 -3025.4796 -3025.4796 -0.019060469 -0.020533715 -0.0096780894 -0.026969602 -3025.4796 0 1857800 -3025.4796 -3025.4796 -2.3974762e-05 -2.7512833e-05 -2.2422451e-05 -2.1989002e-05 -3025.4796 0 1857900 -3025.4796 -3025.4796 4.75634e-07 7.7152769e-07 -2.8349892e-07 9.3887323e-07 -3025.4796 0 1857985 -3025.4796 -3025.4796 9.8502064e-10 3.2549854e-08 -6.2049013e-08 3.2454221e-08 -3025.4796 0 Loop time of 2.05143 on 1 procs for 609 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 = -3025.47954658 -3025.47964569 -3025.47964569 Force two-norm initial, final = 0.696755 8.73222e-11 Force max component initial, final = 0.618175 5.88792e-11 Final line search alpha, max atom move = 1 5.88792e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 78.98 Neigh | 0.11837 | 0.11837 | 0.11837 | 0.0 | 5.77 Comm | 0.082059 | 0.082059 | 0.082059 | 0.0 | 4.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.2299 | | | 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: 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 = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857985 -3025.7049 -3025.7049 -1337.605 570.73686 -1145.596 -3437.9559 -3025.7049 0 1858000 -3025.707 -3025.707 -378.64275 457.639 -262.96377 -1330.6035 -3025.707 0 1858100 -3025.7074 -3025.7074 10.169915 11.549876 -7.0195635 25.979432 -3025.7074 0 1858200 -3025.7074 -3025.7074 -23.64001 -15.832225 -31.365763 -23.722043 -3025.7074 0 1858300 -3025.7074 -3025.7074 -0.77892243 -0.52360489 -0.85340331 -0.95975908 -3025.7074 0 1858400 -3025.7074 -3025.7074 -0.66189757 -0.52689489 -1.2769252 -0.18187263 -3025.7074 0 1858500 -3025.7074 -3025.7074 0.04322855 0.00030109986 0.035444669 0.093939882 -3025.7074 0 1858600 -3025.7074 -3025.7074 0.025031293 0.019547446 -0.0063847185 0.061931152 -3025.7074 0 1858700 -3025.7074 -3025.7074 0.0021342544 -0.0059462996 -0.0072664777 0.019615541 -3025.7074 0 1858800 -3025.7074 -3025.7074 8.4815321e-05 -0.00036676293 -0.00016460893 0.00078581782 -3025.7074 0 1858865 -3025.7074 -3025.7074 -5.4344322e-06 -2.2670573e-06 -3.9296984e-06 -1.0106541e-05 -3025.7074 0 Loop time of 2.48685 on 1 procs for 880 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 = -3025.7048814 -3025.70739992 -3025.70739992 Force two-norm initial, final = 3.61514 2.38994e-08 Force max component initial, final = 3.26233 9.5903e-09 Final line search alpha, max atom move = 1 9.5903e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7208 | 1.7208 | 1.7208 | 0.0 | 69.20 Neigh | 0.3824 | 0.3824 | 0.3824 | 0.0 | 15.38 Comm | 0.14678 | 0.14678 | 0.14678 | 0.0 | 5.90 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.05 Other | | 0.2353 | | | 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: 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 = 172 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 : 1858865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858865 -3026.1864 -3026.1864 -2531.5569 1789.3821 -2352.3623 -7031.6904 -3026.1864 0 1858900 -3026.1971 -3026.1971 108.07412 -125.106 541.54902 -92.220641 -3026.1971 0 1859000 -3026.1977 -3026.1977 -34.423122 -82.625967 12.813334 -33.456732 -3026.1977 0 1859100 -3026.1978 -3026.1978 11.279548 21.885564 -1.5731784 13.526259 -3026.1978 0 1859200 -3026.1978 -3026.1978 1.6188311 -1.5770033 1.1845203 5.2489765 -3026.1978 0 1859300 -3026.1978 -3026.1978 -0.12394196 -0.10567113 -0.11362745 -0.1525273 -3026.1978 0 1859400 -3026.1978 -3026.1978 -0.16371399 -0.030164394 -0.17414783 -0.28682976 -3026.1978 0 1859465 -3026.1978 -3026.1978 0.0088510097 0.02360121 0.031232018 -0.028280199 -3026.1978 0 Loop time of 1.42926 on 1 procs for 600 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 = -3026.18644573 -3026.19778655 -3026.19778655 Force two-norm initial, final = 7.52978 4.68703e-05 Force max component initial, final = 6.67209 2.9632e-05 Final line search alpha, max atom move = 1 2.9632e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99383 | 0.99383 | 0.99383 | 0.0 | 69.53 Neigh | 0.24633 | 0.24633 | 0.24633 | 0.0 | 17.23 Comm | 0.064263 | 0.064263 | 0.064263 | 0.0 | 4.50 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.07 Other | | 0.1237 | | | 8.66 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: 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 = 180 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859465 -3026.9077 -3026.9077 -3845.4678 2582.8887 -3648.4295 -10470.863 -3026.9077 0 1859500 -3026.931 -3026.931 466.36835 146.90429 -25.939879 1278.1406 -3026.931 0 1859600 -3026.933 -3026.933 102.54072 896.58588 -440.12851 -148.83519 -3026.933 0 1859700 -3026.9331 -3026.9331 4.9971583 1.9771955 0.71782501 12.296454 -3026.9331 0 1859800 -3026.9331 -3026.9331 -0.19813678 -2.4611228 1.5637003 0.30301219 -3026.9331 0 1859900 -3026.9331 -3026.9331 -0.97969621 -0.35242554 -0.054832633 -2.5318305 -3026.9331 0 1860000 -3026.9331 -3026.9331 -0.21981099 -0.52349064 -0.21964149 0.083699169 -3026.9331 0 1860073 -3026.9331 -3026.9331 0.26756531 0.16301993 1.1679798 -0.52830382 -3026.9331 0 Loop time of 2.08549 on 1 procs for 608 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 = -3026.90766969 -3026.93309417 -3026.93309417 Force two-norm initial, final = 11.2341 0.00129258 Force max component initial, final = 9.93426 0.00110797 Final line search alpha, max atom move = 1 0.00110797 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3807 | 1.3807 | 1.3807 | 0.0 | 66.20 Neigh | 0.34454 | 0.34454 | 0.34454 | 0.0 | 16.52 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 5.16 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.04 Other | | 0.2515 | | | 12.06 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: 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 = 180 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860073 -3027.8347 -3027.8347 -4825.3804 3479.8704 -4832.6541 -13123.357 -3027.8347 0 1860100 -3027.8721 -3027.8721 -1405.0451 -4312.9373 1433.0396 -1335.2375 -3027.8721 0 1860200 -3027.8755 -3027.8755 50.238238 53.153527 114.90545 -17.344266 -3027.8755 0 1860300 -3027.8759 -3027.8759 -13.150033 9.553433 0.92679757 -49.930329 -3027.8759 0 1860400 -3027.8759 -3027.8759 10.487137 25.07517 29.518457 -23.132215 -3027.8759 0 1860500 -3027.8759 -3027.8759 19.644941 35.031479 -4.4673397 28.370683 -3027.8759 0 1860600 -3027.8759 -3027.8759 -0.55556939 -0.95943547 0.36069832 -1.067971 -3027.8759 0 1860700 -3027.8759 -3027.8759 -0.0076394442 0.0053663506 -0.00858297 -0.019701713 -3027.8759 0 1860800 -3027.8759 -3027.8759 -0.00021610518 -0.00079055439 0.00031794145 -0.00017570259 -3027.8759 0 1860900 -3027.8759 -3027.8759 -2.3429668e-06 3.2559452e-07 -3.4285811e-06 -3.9259138e-06 -3027.8759 0 1860935 -3027.8759 -3027.8759 -2.7211634e-07 -2.0564596e-08 -2.8246869e-07 -5.1331575e-07 -3027.8759 0 Loop time of 2.86866 on 1 procs for 862 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 = -3027.834723 -3027.87593391 -3027.87593391 Force two-norm initial, final = 14.2203 6.29669e-10 Force max component initial, final = 12.4487 4.86945e-10 Final line search alpha, max atom move = 1 4.86945e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8766 | 1.8766 | 1.8766 | 0.0 | 65.42 Neigh | 0.57218 | 0.57218 | 0.57218 | 0.0 | 19.95 Comm | 0.096228 | 0.096228 | 0.096228 | 0.0 | 3.35 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.04 Other | | 0.3221 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1860935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860935 -3028.9014 -3028.9014 -5527.4637 4414.333 -5934.5115 -15062.213 -3028.9014 0 1861000 -3028.9541 -3028.9541 -369.04216 -82.549011 54.226834 -1078.8043 -3028.9541 0 1861100 -3028.9554 -3028.9554 -11.304368 -5.4311332 -2.3345545 -26.147417 -3028.9554 0 1861200 -3028.9555 -3028.9555 -1.8584617 2.2465907 -13.64362 5.8216447 -3028.9555 0 1861300 -3028.9555 -3028.9555 -2.7598446 -4.6414031 -1.0570418 -2.5810889 -3028.9555 0 1861400 -3028.9555 -3028.9555 -0.065406472 -0.24618424 -0.20266402 0.25262884 -3028.9555 0 1861500 -3028.9555 -3028.9555 0.010809782 -0.01018684 -0.052493741 0.095109927 -3028.9555 0 1861600 -3028.9555 -3028.9555 -0.0042516838 -0.0060336298 -0.00063673007 -0.0060846915 -3028.9555 0 1861700 -3028.9555 -3028.9555 -2.540715e-06 4.2674601e-05 -5.0418496e-05 1.2174951e-07 -3028.9555 0 1861800 -3028.9555 -3028.9555 -8.5007161e-08 -1.3401328e-07 5.3723305e-09 -1.2638053e-07 -3028.9555 0 1861849 -3028.9555 -3028.9555 -1.4059498e-08 -1.5408221e-08 -1.2279498e-08 -1.4490776e-08 -3028.9555 0 Loop time of 2.79853 on 1 procs for 914 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 = -3028.9013724 -3028.9554765 -3028.9554765 Force two-norm initial, final = 16.526 4.5858e-11 Force max component initial, final = 14.2848 1.46075e-11 Final line search alpha, max atom move = 1 1.46075e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.085 | 2.085 | 2.085 | 0.0 | 74.50 Neigh | 0.33295 | 0.33295 | 0.33295 | 0.0 | 11.90 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 4.68 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.04 Other | | 0.248 | | | 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: 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 = 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 : 1861849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861849 -3029.9956 -3029.9956 -5575.7546 5406.2217 -6994.5317 -15138.954 -3029.9956 0 1861900 -3030.0486 -3030.0486 498.30757 153.73237 1199.9698 141.22053 -3030.0486 0 1862000 -3030.0511 -3030.0511 28.810899 -22.805181 15.691246 93.546632 -3030.0511 0 1862100 -3030.0513 -3030.0513 30.112103 33.354609 4.0839155 52.897783 -3030.0513 0 1862200 -3030.0513 -3030.0513 5.002319 8.2152936 3.4529899 3.3386736 -3030.0513 0 1862300 -3030.0513 -3030.0513 -0.26441893 -0.66682107 -0.078602899 -0.047832817 -3030.0513 0 1862333 -3030.0513 -3030.0513 0.63100022 0.034907765 0.5397543 1.3183386 -3030.0513 0 Loop time of 1.52176 on 1 procs for 484 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 = -3029.99557437 -3030.05129887 -3030.05129887 Force two-norm initial, final = 17.2233 0.00144911 Force max component initial, final = 14.3541 0.00125007 Final line search alpha, max atom move = 1 0.00125007 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90957 | 0.90957 | 0.90957 | 0.0 | 59.77 Neigh | 0.37634 | 0.37634 | 0.37634 | 0.0 | 24.73 Comm | 0.072956 | 0.072956 | 0.072956 | 0.0 | 4.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.04 Other | | 0.1621 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 252 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862333 -3030.9294 -3030.9294 -4567.7092 6551.0184 -7771.38 -12482.766 -3030.9294 0 1862400 -3030.968 -3030.968 -1.550565 65.609563 -240.50104 170.23978 -3030.968 0 1862500 -3030.9692 -3030.9692 8.2211706 12.11994 16.636851 -4.0932792 -3030.9692 0 1862600 -3030.9692 -3030.9692 -15.54657 -26.834111 -52.840862 33.035264 -3030.9692 0 1862700 -3030.9692 -3030.9692 -0.047501262 -8.2023795 -18.310045 26.36992 -3030.9692 0 1862789 -3030.9692 -3030.9692 0.020879457 0.16112762 -0.015215669 -0.083273578 -3030.9692 0 Loop time of 1.38415 on 1 procs for 456 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 = -3030.92942099 -3030.96917927 -3030.96917927 Force two-norm initial, final = 15.7267 0.000324469 Force max component initial, final = 11.8328 0.000152673 Final line search alpha, max atom move = 1 0.000152673 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83774 | 0.83774 | 0.83774 | 0.0 | 60.52 Neigh | 0.37091 | 0.37091 | 0.37091 | 0.0 | 26.80 Comm | 0.072557 | 0.072557 | 0.072557 | 0.0 | 5.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.1021 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1862789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862789 -3031.4383 -3031.4383 -2401.5239 7624.4609 -8144.5966 -6684.436 -3031.4383 0 1862800 -3031.4489 -3031.4489 560.47824 765.68875 1.9145818 913.8314 -3031.4489 0 1862900 -3031.4509 -3031.4509 -10.242764 -13.969219 58.305374 -75.064447 -3031.4509 0 1863000 -3031.451 -3031.451 -13.834041 -50.14616 -14.300876 22.944913 -3031.451 0 1863100 -3031.451 -3031.451 -5.2528987 -7.6638584 -3.7822262 -4.3126114 -3031.451 0 1863200 -3031.451 -3031.451 -0.051499449 -0.018821535 -0.021445334 -0.11423148 -3031.451 0 1863300 -3031.451 -3031.451 -0.019440819 0.084645707 0.013033263 -0.15600143 -3031.451 0 1863336 -3031.451 -3031.451 -0.0075188353 -0.0066763113 -0.011057378 -0.0048228163 -3031.451 0 Loop time of 1.65103 on 1 procs for 547 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 = -3031.43827049 -3031.45100132 -3031.45100132 Force two-norm initial, final = 12.4957 1.35712e-05 Force max component initial, final = 7.71903 1.04809e-05 Final line search alpha, max atom move = 1 1.04809e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 69.80 Neigh | 0.23344 | 0.23344 | 0.23344 | 0.0 | 14.14 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 6.56 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.1558 | | | 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: 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 = 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 : 1863336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863336 -3031.2348 -3031.2348 1177.697 8371.3095 -7757.8379 2919.6195 -3031.2348 0 1863400 -3031.2385 -3031.2385 -68.448726 -149.68234 12.657295 -68.32113 -3031.2385 0 1863500 -3031.2386 -3031.2386 1.7774555 3.5845282 -0.83567456 2.5835128 -3031.2386 0 1863600 -3031.2386 -3031.2386 -4.2323798 -6.015621 -3.9069008 -2.7746177 -3031.2386 0 1863700 -3031.2386 -3031.2386 -0.94198218 -0.62201167 -1.1980811 -1.0058537 -3031.2386 0 1863800 -3031.2386 -3031.2386 0.21233035 -0.019865816 0.23973542 0.41712146 -3031.2386 0 1863900 -3031.2386 -3031.2386 -0.0092832179 -0.18832086 0.013498385 0.14697282 -3031.2386 0 1864000 -3031.2386 -3031.2386 -0.002616014 0.0092270379 0.010140141 -0.027215221 -3031.2386 0 1864100 -3031.2386 -3031.2386 -3.468856e-06 -7.1604171e-06 -5.8042067e-05 5.4795916e-05 -3031.2386 0 1864200 -3031.2386 -3031.2386 -4.3049878e-08 2.0549887e-07 -4.3331697e-07 9.8668466e-08 -3031.2386 0 1864203 -3031.2386 -3031.2386 2.6550302e-08 8.1091253e-08 9.5862812e-08 -9.7303159e-08 -3031.2386 0 Loop time of 1.55591 on 1 procs for 867 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 = -3031.23482026 -3031.2386066 -3031.2386066 Force two-norm initial, final = 11.2002 3.07315e-10 Force max component initial, final = 7.93313 9.22092e-11 Final line search alpha, max atom move = 1 9.22092e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2686 | 1.2686 | 1.2686 | 0.0 | 81.53 Neigh | 0.0985 | 0.0985 | 0.0985 | 0.0 | 6.33 Comm | 0.051643 | 0.051643 | 0.051643 | 0.0 | 3.32 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.06 Other | | 0.1359 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1864203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864203 -3030.145 -3030.145 5662.3315 8339.0234 -6687.099 15335.07 -3030.145 0 1864300 -3030.198 -3030.198 -319.44713 -446.73379 -249.79866 -261.80893 -3030.198 0 1864400 -3030.1984 -3030.1984 -38.829203 -26.461178 -35.535488 -54.490942 -3030.1984 0 1864500 -3030.1984 -3030.1984 -19.545835 -36.120142 -28.162715 5.6453508 -3030.1984 0 1864600 -3030.1984 -3030.1984 2.146357 -0.97863228 4.7710181 2.6466853 -3030.1984 0 1864700 -3030.1984 -3030.1984 -0.24646689 -0.10137882 0.074082946 -0.7121048 -3030.1984 0 1864800 -3030.1984 -3030.1984 -0.0074205223 -0.0064829484 -0.0037041849 -0.012074434 -3030.1984 0 1864900 -3030.1984 -3030.1984 -0.00013633893 -8.9539983e-05 -0.0001482834 -0.0001711934 -3030.1984 0 1865000 -3030.1984 -3030.1984 2.6299617e-08 -4.0929332e-08 1.3672765e-08 1.0615542e-07 -3030.1984 0 1865087 -3030.1984 -3030.1984 3.4059087e-08 2.6885017e-09 -6.2807064e-08 1.6229582e-07 -3030.1984 0 Loop time of 2.47238 on 1 procs for 884 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 = -3030.14495199 -3030.19844641 -3030.19844641 Force two-norm initial, final = 18.3314 1.69597e-10 Force max component initial, final = 14.533 1.53797e-10 Final line search alpha, max atom move = 1 1.53797e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8486 | 1.8486 | 1.8486 | 0.0 | 74.77 Neigh | 0.26117 | 0.26117 | 0.26117 | 0.0 | 10.56 Comm | 0.070712 | 0.070712 | 0.070712 | 0.0 | 2.86 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.05 Other | | 0.2905 | | | 11.75 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: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 238 Dangerous builds = 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 : 1865087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865087 -3028.2494 -3028.2494 10201.814 7513.9346 -5050.1144 28141.621 -3028.2494 0 1865100 -3028.382 -3028.382 3069.4042 5497.3869 2203.2254 1507.6003 -3028.382 0 1865200 -3028.4124 -3028.4124 51.372516 109.84297 7.9872153 36.287364 -3028.4124 0 1865300 -3028.4131 -3028.4131 7.4325217 2.9836056 19.056991 0.25696858 -3028.4131 0 1865400 -3028.4132 -3028.4132 -16.277402 37.293762 -35.732959 -50.393009 -3028.4132 0 1865500 -3028.4132 -3028.4132 1.2747232 2.0340343 0.10918922 1.6809461 -3028.4132 0 1865600 -3028.4132 -3028.4132 -0.069078241 -0.44378962 0.20417594 0.032378961 -3028.4132 0 1865700 -3028.4132 -3028.4132 -0.02879336 -0.037795386 -0.030511498 -0.018073196 -3028.4132 0 1865800 -3028.4132 -3028.4132 -0.014172299 -0.010393685 -0.017567327 -0.014555885 -3028.4132 0 1865900 -3028.4132 -3028.4132 -4.5407658e-06 -5.0258895e-06 -5.5895373e-06 -3.0068705e-06 -3028.4132 0 1865946 -3028.4132 -3028.4132 1.6857154e-05 2.7877629e-05 1.7249543e-06 2.0968879e-05 -3028.4132 0 Loop time of 1.99304 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 = -3028.24939798 -3028.41317235 -3028.41317235 Force two-norm initial, final = 29.2885 3.33764e-08 Force max component initial, final = 26.6755 2.64347e-08 Final line search alpha, max atom move = 1 2.64347e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4011 | 1.4011 | 1.4011 | 0.0 | 70.30 Neigh | 0.326 | 0.326 | 0.326 | 0.0 | 16.36 Comm | 0.11127 | 0.11127 | 0.11127 | 0.0 | 5.58 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0079086 | 0.0079086 | 0.0079086 | 0.0 | 0.40 Other | | 0.1465 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1865946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865946 -3025.8567 -3025.8567 13373.687 5721.674 -3395.3626 37794.75 -3025.8567 0 1866000 -3026.1295 -3026.1295 350.28472 514.44722 476.22675 60.180202 -3026.1295 0 1866100 -3026.1359 -3026.1359 164.01441 312.86307 20.872662 158.30748 -3026.1359 0 1866200 -3026.136 -3026.136 101.89793 309.45899 -232.91026 229.14506 -3026.136 0 1866300 -3026.1361 -3026.1361 5.3533052 2.5244045 4.7199548 8.8155564 -3026.1361 0 1866400 -3026.1361 -3026.1361 -1.4329073 -1.3276349 -1.7379861 -1.233101 -3026.1361 0 1866500 -3026.1361 -3026.1361 -0.28896538 0.27625643 -0.54895091 -0.59420166 -3026.1361 0 1866600 -3026.1361 -3026.1361 -0.0089009481 -0.047323802 0.0054770849 0.015143873 -3026.1361 0 1866700 -3026.1361 -3026.1361 0.0018569026 -0.001125954 0.00034160792 0.0063550539 -3026.1361 0 1866800 -3026.1361 -3026.1361 3.8356367e-08 8.2770282e-06 -8.7717191e-06 6.0976001e-07 -3026.1361 0 1866900 -3026.1361 -3026.1361 3.5812768e-08 4.0660444e-07 -1.5015993e-07 -1.4900621e-07 -3026.1361 0 1866904 -3026.1361 -3026.1361 2.4511384e-07 3.5237592e-07 1.3804473e-07 2.4492088e-07 -3026.1361 0 Loop time of 3.54238 on 1 procs for 958 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 = -3025.8566765 -3026.1360678 -3026.1360678 Force two-norm initial, final = 38.1131 4.37131e-10 Force max component initial, final = 35.8396 3.34342e-10 Final line search alpha, max atom move = 1 3.34342e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6777 | 2.6777 | 2.6777 | 0.0 | 75.59 Neigh | 0.37334 | 0.37334 | 0.37334 | 0.0 | 10.54 Comm | 0.10402 | 0.10402 | 0.10402 | 0.0 | 2.94 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.029296 | 0.029296 | 0.029296 | 0.0 | 0.83 Other | | 0.3577 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 214 Dangerous builds = 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 : 1866904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866904 -3023.3103 -3023.3103 14873.505 3800.3044 -2073.0911 42893.3 -3023.3103 0 1867000 -3023.6538 -3023.6538 -553.8557 361.81053 -271.74802 -1751.6296 -3023.6538 0 1867100 -3023.6552 -3023.6552 371.10039 495.2649 -314.56635 932.60263 -3023.6552 0 1867200 -3023.6553 -3023.6553 -19.396486 -69.27362 -11.228198 22.31236 -3023.6553 0 1867300 -3023.6553 -3023.6553 2.1436394 -3.8193897 3.8807931 6.3695148 -3023.6553 0 1867400 -3023.6553 -3023.6553 3.0173623 2.6598791 0.54486295 5.8473448 -3023.6553 0 1867491 -3023.6553 -3023.6553 -0.081845936 -0.10964294 -0.053740947 -0.082153923 -3023.6553 0 Loop time of 2.45852 on 1 procs for 587 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3023.31027102 -3023.65533538 -3023.65533538 Force two-norm initial, final = 42.8316 0.000186602 Force max component initial, final = 40.6956 0.000104098 Final line search alpha, max atom move = 1 0.000104098 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4709 | 1.4709 | 1.4709 | 0.0 | 59.83 Neigh | 0.66794 | 0.66794 | 0.66794 | 0.0 | 27.17 Comm | 0.077918 | 0.077918 | 0.077918 | 0.0 | 3.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.03 Other | | 0.2409 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1867491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867491 -3020.8438 -3020.8438 14837.624 1687.1852 -1118.514 43944.201 -3020.8438 0 1867500 -3021.1234 -3021.1234 -15894.688 -25457.15 -16444.184 -5782.7311 -3021.1234 0 1867600 -3021.1969 -3021.1969 -25.669526 -82.756293 13.78903 -8.0413153 -3021.1969 0 1867700 -3021.1973 -3021.1973 -56.381358 0.45707197 -77.429565 -92.17158 -3021.1973 0 1867800 -3021.1973 -3021.1973 0.86540813 16.710737 -62.520398 48.405885 -3021.1973 0 1867900 -3021.1973 -3021.1973 2.3014361 4.5915713 -0.10218818 2.4149254 -3021.1973 0 1868000 -3021.1973 -3021.1973 -0.39116944 -2.3124759 1.182077 -0.04310932 -3021.1973 0 1868100 -3021.1973 -3021.1973 -0.0727553 -0.071874521 -0.18085294 0.034461566 -3021.1973 0 1868200 -3021.1973 -3021.1973 0.023624559 0.13652061 -0.13023634 0.064589409 -3021.1973 0 1868300 -3021.1973 -3021.1973 1.6108112e-06 2.5113953e-06 4.2844008e-06 -1.9633625e-06 -3021.1973 0 1868385 -3021.1973 -3021.1973 -9.6008049e-07 -1.5561762e-07 -1.2854338e-06 -1.4391901e-06 -3021.1973 0 Loop time of 3.3798 on 1 procs for 894 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 = -3020.84379626 -3021.19734623 -3021.19734623 Force two-norm initial, final = 43.6904 1.8415e-09 Force max component initial, final = 41.7173 1.36616e-09 Final line search alpha, max atom move = 1 1.36616e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2821 | 2.2821 | 2.2821 | 0.0 | 67.52 Neigh | 0.60888 | 0.60888 | 0.60888 | 0.0 | 18.02 Comm | 0.19265 | 0.19265 | 0.19265 | 0.0 | 5.70 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.04 Other | | 0.2945 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 292 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 : 1868385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868385 -3018.5848 -3018.5848 13942.698 205.35111 -495.3022 42118.045 -3018.5848 0 1868400 -3018.8591 -3018.8591 -1361.344 -1515.4921 -247.3046 -2321.2352 -3018.8591 0 1868500 -3018.9043 -3018.9043 -553.89332 -224.69284 -551.26124 -885.72589 -3018.9043 0 1868600 -3018.9045 -3018.9045 -19.099613 -19.931127 -122.29562 84.927905 -3018.9045 0 1868700 -3018.9045 -3018.9045 7.7496295 8.114174 6.8663947 8.2683199 -3018.9045 0 1868800 -3018.9045 -3018.9045 0.87185747 2.9008391 0.14082318 -0.42608987 -3018.9045 0 1868900 -3018.9045 -3018.9045 0.12157239 -0.34500279 -0.97541357 1.6851335 -3018.9045 0 1869000 -3018.9045 -3018.9045 0.10287665 0.4350299 0.14021325 -0.2666132 -3018.9045 0 1869100 -3018.9045 -3018.9045 0.050772074 0.24017385 -0.02007678 -0.067780842 -3018.9045 0 1869200 -3018.9045 -3018.9045 0.00014263375 0.00050064454 0.00065456789 -0.00072731117 -3018.9045 0 1869300 -3018.9045 -3018.9045 -4.3312018e-05 -0.00010768245 -1.4674291e-05 -7.5793192e-06 -3018.9045 0 1869400 -3018.9045 -3018.9045 -3.7428665e-06 -1.7434792e-06 -5.4724236e-06 -4.0126968e-06 -3018.9045 0 1869429 -3018.9045 -3018.9045 4.2832527e-07 5.0347334e-07 2.5885673e-07 5.2264574e-07 -3018.9045 0 Loop time of 3.19241 on 1 procs for 1044 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 = -3018.58478895 -3018.90452904 -3018.90452904 Force two-norm initial, final = 41.8074 8.57367e-10 Force max component initial, final = 40.0088 4.96447e-10 Final line search alpha, max atom move = 1 4.96447e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4874 | 2.4874 | 2.4874 | 0.0 | 77.91 Neigh | 0.35075 | 0.35075 | 0.35075 | 0.0 | 10.99 Comm | 0.092919 | 0.092919 | 0.092919 | 0.0 | 2.91 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0013881 | 0.0013881 | 0.0013881 | 0.0 | 0.04 Other | | 0.2597 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1869429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869429 -3016.579 -3016.579 12650.253 -652.75784 -165.08534 38768.601 -3016.579 0 1869500 -3016.8425 -3016.8425 -761.97359 -228.29786 429.10633 -2486.7292 -3016.8425 0 1869600 -3016.8471 -3016.8471 -43.688816 -52.026221 -40.667681 -38.372547 -3016.8471 0 1869700 -3016.8472 -3016.8472 0.045027054 -72.461272 -17.792969 90.389322 -3016.8472 0 1869800 -3016.8472 -3016.8472 0.42679535 -0.24997883 -0.48685853 2.0172234 -3016.8472 0 1869900 -3016.8472 -3016.8472 -0.013596046 0.21919174 -0.59815969 0.33817981 -3016.8472 0 1869948 -3016.8472 -3016.8472 0.12399487 0.062411101 0.28629871 0.023274805 -3016.8472 0 Loop time of 1.48405 on 1 procs for 519 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 = -3016.57898957 -3016.84720874 -3016.84720874 Force two-norm initial, final = 38.4485 0.000315657 Force max component initial, final = 36.8494 0.000272265 Final line search alpha, max atom move = 1 0.000272265 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88434 | 0.88434 | 0.88434 | 0.0 | 59.59 Neigh | 0.40751 | 0.40751 | 0.40751 | 0.0 | 27.46 Comm | 0.097044 | 0.097044 | 0.097044 | 0.0 | 6.54 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.09418 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 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 : 1869948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869948 -3014.8434 -3014.8434 11258.64 -1014.6693 4.0781059 34786.51 -3014.8434 0 1870000 -3015.0491 -3015.0491 355.06051 -119.06169 1588.5638 -404.3206 -3015.0491 0 1870100 -3015.056 -3015.056 -682.65094 -404.42847 -990.305 -653.21935 -3015.056 0 1870200 -3015.0562 -3015.0562 -7.0479248 -12.564107 -1.38062 -7.1990477 -3015.0562 0 1870300 -3015.0562 -3015.0562 -0.83782319 11.575902 -6.0882255 -8.0011456 -3015.0562 0 1870400 -3015.0562 -3015.0562 0.39513121 -0.2825461 1.6613405 -0.19340074 -3015.0562 0 1870500 -3015.0562 -3015.0562 -0.1239773 0.043791167 -0.26340562 -0.15231745 -3015.0562 0 1870600 -3015.0562 -3015.0562 -0.09427553 -0.031155832 -0.15190163 -0.099769129 -3015.0562 0 1870700 -3015.0562 -3015.0562 -0.21383401 -0.39409977 0.33056766 -0.57796993 -3015.0562 0 1870800 -3015.0562 -3015.0562 0.031319253 0.035013237 0.018403662 0.040540859 -3015.0562 0 1870900 -3015.0562 -3015.0562 0.0014925752 0.00072892468 0.0012786274 0.0024701736 -3015.0562 0 1871000 -3015.0562 -3015.0562 0.00034282775 -6.5594482e-05 0.00030428043 0.0007897973 -3015.0562 0 1871100 -3015.0562 -3015.0562 -1.2986073e-06 -6.0413461e-06 1.3810185e-06 7.6450559e-07 -3015.0562 0 1871115 -3015.0562 -3015.0562 -2.4317144e-07 -2.1757811e-07 -2.6164058e-07 -2.5029562e-07 -3015.0562 0 Loop time of 3.68853 on 1 procs for 1167 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 = -3014.84335148 -3015.05619496 -3015.05619496 Force two-norm initial, final = 34.458 7.97839e-10 Force max component initial, final = 33.0835 2.4895e-10 Final line search alpha, max atom move = 1 2.4895e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7477 | 2.7477 | 2.7477 | 0.0 | 74.49 Neigh | 0.44859 | 0.44859 | 0.44859 | 0.0 | 12.16 Comm | 0.19042 | 0.19042 | 0.19042 | 0.0 | 5.16 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.05 Other | | 0.2996 | | | 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: 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 = 293 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 : 1871115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871115 -3013.3759 -3013.3759 9393.6708 -1540.6745 123.13545 29598.552 -3013.3759 0 1871200 -3013.5312 -3013.5312 -215.92809 -180.63635 -304.8856 -162.26231 -3013.5312 0 1871300 -3013.5334 -3013.5334 -174.78889 -76.039553 -159.93616 -288.39094 -3013.5334 0 1871400 -3013.5335 -3013.5335 10.009892 55.676296 -46.863221 21.2166 -3013.5335 0 1871500 -3013.5335 -3013.5335 -1.1243582 -2.9613788 -2.0431084 1.6314127 -3013.5335 0 1871600 -3013.5335 -3013.5335 -2.476529 -5.3051994 2.5188351 -4.6432226 -3013.5335 0 1871700 -3013.5335 -3013.5335 -0.54344986 -0.16167585 -0.1105835 -1.3580902 -3013.5335 0 1871800 -3013.5335 -3013.5335 0.0037345866 0.0057042801 0.006073901 -0.00057442114 -3013.5335 0 1871900 -3013.5335 -3013.5335 7.6865321e-06 0.00011088754 -8.2706498e-05 -5.1214454e-06 -3013.5335 0 1872000 -3013.5335 -3013.5335 2.0181623e-07 5.0992672e-07 3.5469472e-07 -2.5917274e-07 -3013.5335 0 Loop time of 2.2446 on 1 procs for 885 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 = -3013.37587439 -3013.53352989 -3013.53352989 Force two-norm initial, final = 29.354 6.58508e-10 Force max component initial, final = 28.1645 4.85473e-10 Final line search alpha, max atom move = 1 4.85473e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5813 | 1.5813 | 1.5813 | 0.0 | 70.45 Neigh | 0.40243 | 0.40243 | 0.40243 | 0.0 | 17.93 Comm | 0.084172 | 0.084172 | 0.084172 | 0.0 | 3.75 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.06 Other | | 0.1752 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 302 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 : 1872000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872000 -3012.1579 -3012.1579 7730.0404 -1697.2331 148.48108 24738.873 -3012.1579 0 1872100 -3012.2681 -3012.2681 -674.50453 -634.17777 -246.7041 -1142.6317 -3012.2681 0 1872200 -3012.2692 -3012.2692 -9.5805943 0.60006033 -21.033662 -8.3081811 -3012.2692 0 1872300 -3012.2692 -3012.2692 13.194204 27.549138 4.8582195 7.1752532 -3012.2692 0 1872400 -3012.2692 -3012.2692 -1.8678824 -2.7848858 -3.2478903 0.42912883 -3012.2692 0 1872500 -3012.2692 -3012.2692 -2.3419031 2.2749173 -0.60292726 -8.6976993 -3012.2692 0 1872600 -3012.2692 -3012.2692 0.33452247 0.33116702 0.47270606 0.19969433 -3012.2692 0 1872700 -3012.2692 -3012.2692 -0.00029105627 -8.506662e-05 -0.00066814944 -0.00011995273 -3012.2692 0 1872752 -3012.2692 -3012.2692 -2.7816276e-05 1.0071023e-06 -3.3020697e-06 -8.1153859e-05 -3012.2692 0 Loop time of 1.89266 on 1 procs for 752 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 = -3012.15787411 -3012.26922079 -3012.26922079 Force two-norm initial, final = 24.5489 8.84678e-08 Force max component initial, final = 23.5512 7.72579e-08 Final line search alpha, max atom move = 1 7.72579e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3487 | 1.3487 | 1.3487 | 0.0 | 71.26 Neigh | 0.32752 | 0.32752 | 0.32752 | 0.0 | 17.30 Comm | 0.061172 | 0.061172 | 0.061172 | 0.0 | 3.23 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.05 Other | | 0.1541 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1872752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872752 -3011.1778 -3011.1778 6265.6209 -1437.7405 196.75394 20037.849 -3011.1778 0 1872800 -3011.2489 -3011.2489 -134.08738 -589.65339 78.478024 108.91323 -3011.2489 0 1872900 -3011.2516 -3011.2516 -79.202392 -110.95497 78.363805 -205.01601 -3011.2516 0 1873000 -3011.2516 -3011.2516 2.4291859 4.9687415 8.2220303 -5.9032142 -3011.2516 0 1873100 -3011.2516 -3011.2516 -0.63839824 1.225512 0.86899961 -4.0097064 -3011.2516 0 1873200 -3011.2516 -3011.2516 -0.45947016 -0.2876016 0.68569039 -1.7764993 -3011.2516 0 1873300 -3011.2516 -3011.2516 -0.35554687 -0.024035327 -0.59530527 -0.44730002 -3011.2516 0 1873400 -3011.2516 -3011.2516 0.55271723 1.0067015 -0.063885572 0.71533581 -3011.2516 0 1873500 -3011.2516 -3011.2516 -0.076074655 -0.06144197 -0.072739271 -0.094042724 -3011.2516 0 1873537 -3011.2516 -3011.2516 0.094320232 0.15054946 0.17834322 -0.045931984 -3011.2516 0 Loop time of 2.21838 on 1 procs for 785 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3011.177793 -3011.25162885 -3011.25162885 Force two-norm initial, final = 19.8804 0.000227096 Force max component initial, final = 19.0834 0.000169899 Final line search alpha, max atom move = 1 0.000169899 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5853 | 1.5853 | 1.5853 | 0.0 | 71.46 Neigh | 0.3277 | 0.3277 | 0.3277 | 0.0 | 14.77 Comm | 0.093593 | 0.093593 | 0.093593 | 0.0 | 4.22 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.05 Other | | 0.2105 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 205 Dangerous builds = 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 : 1873537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873537 -3010.4239 -3010.4239 4674.5335 -1367.3968 25.007925 15365.989 -3010.4239 0 1873600 -3010.4672 -3010.4672 -146.80252 -75.562336 22.058283 -386.90351 -3010.4672 0 1873700 -3010.468 -3010.468 -9.1720764 -59.116127 61.087207 -29.487309 -3010.468 0 1873800 -3010.4681 -3010.4681 -18.89429 18.761338 -54.674765 -20.769444 -3010.4681 0 1873900 -3010.4681 -3010.4681 -1.5015449 -1.1456905 -1.602923 -1.7560212 -3010.4681 0 1874000 -3010.4681 -3010.4681 0.031140572 0.21735262 0.12931061 -0.25324151 -3010.4681 0 1874100 -3010.4681 -3010.4681 -0.00030151292 -0.0002495418 -0.00033615808 -0.00031883887 -3010.4681 0 1874200 -3010.4681 -3010.4681 1.6494892e-07 2.930099e-07 3.7488739e-07 -1.7305051e-07 -3010.4681 0 1874201 -3010.4681 -3010.4681 -5.7668126e-07 -8.2588828e-07 -7.8626589e-07 -1.1788961e-07 -3010.4681 0 Loop time of 2.00835 on 1 procs for 664 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 = -3010.4238566 -3010.46806828 -3010.46806828 Force two-norm initial, final = 15.264 1.28857e-09 Force max component initial, final = 14.6389 7.87029e-10 Final line search alpha, max atom move = 1 7.87029e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 66.28 Neigh | 0.393 | 0.393 | 0.393 | 0.0 | 19.57 Comm | 0.078272 | 0.078272 | 0.078272 | 0.0 | 3.90 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.2049 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1874201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874201 -3009.8842 -3009.8842 3343.1889 -976.04739 98.107631 10907.507 -3009.8842 0 1874300 -3009.9068 -3009.9068 -120.08853 -260.32993 115.10596 -215.04162 -3009.9068 0 1874400 -3009.907 -3009.907 3.5128869 17.449889 -16.214486 9.3032577 -3009.907 0 1874500 -3009.9071 -3009.9071 -2.2926372 10.942598 -14.691371 -3.1291389 -3009.9071 0 1874600 -3009.9071 -3009.9071 0.68817253 -1.3837823 6.3125186 -2.8642187 -3009.9071 0 1874700 -3009.9071 -3009.9071 0.1673156 0.87684931 -0.15914563 -0.21575687 -3009.9071 0 1874746 -3009.9071 -3009.9071 0.071629722 0.13430451 -0.20733167 0.28791633 -3009.9071 0 Loop time of 1.16205 on 1 procs for 545 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 = -3009.88423297 -3009.90705476 -3009.90705476 Force two-norm initial, final = 10.8385 0.000388408 Force max component initial, final = 10.394 0.000274364 Final line search alpha, max atom move = 1 0.000274364 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8416 | 0.8416 | 0.8416 | 0.0 | 72.42 Neigh | 0.17314 | 0.17314 | 0.17314 | 0.0 | 14.90 Comm | 0.041565 | 0.041565 | 0.041565 | 0.0 | 3.58 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.1048 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1874746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874746 -3009.5517 -3009.5517 1949.8117 -752.19169 -11.436684 6613.0635 -3009.5517 0 1874800 -3009.5599 -3009.5599 123.73564 560.74665 263.89383 -453.43356 -3009.5599 0 1874900 -3009.5603 -3009.5603 -28.03662 -17.518907 -51.950628 -14.640325 -3009.5603 0 1875000 -3009.5603 -3009.5603 1.59048 5.5996522 -5.2752174 4.4470052 -3009.5603 0 1875100 -3009.5603 -3009.5603 2.391348 1.0878174 3.2956363 2.7905904 -3009.5603 0 1875200 -3009.5603 -3009.5603 -0.28751828 -0.76065603 -1.3837239 1.281825 -3009.5603 0 1875283 -3009.5603 -3009.5603 -0.34564257 -0.39706347 -0.0015266252 -0.63833761 -3009.5603 0 Loop time of 1.2186 on 1 procs for 537 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 = -3009.55166858 -3009.560315 -3009.560315 Force two-norm initial, final = 6.58971 0.000837329 Force max component initial, final = 6.30294 0.000608403 Final line search alpha, max atom move = 1 0.000608403 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92343 | 0.92343 | 0.92343 | 0.0 | 75.78 Neigh | 0.1583 | 0.1583 | 0.1583 | 0.0 | 12.99 Comm | 0.037553 | 0.037553 | 0.037553 | 0.0 | 3.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.09852 | | | 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: 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 = 148 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875283 -3009.4225 -3009.4225 864.72308 -111.21629 12.196285 2693.1893 -3009.4225 0 1875300 -3009.4237 -3009.4237 95.360687 179.82747 -177.55277 283.80736 -3009.4237 0 1875400 -3009.4239 -3009.4239 115.73353 171.94786 204.28771 -29.034982 -3009.4239 0 1875500 -3009.4239 -3009.4239 -0.3601576 0.58456021 0.69909869 -2.3641317 -3009.4239 0 1875600 -3009.4239 -3009.4239 -0.098587486 -0.0219258 -0.73242067 0.45858401 -3009.4239 0 1875700 -3009.4239 -3009.4239 0.0043264731 0.027687223 0.01705735 -0.031765155 -3009.4239 0 1875800 -3009.4239 -3009.4239 0.017808176 0.020661404 0.0090470751 0.023716048 -3009.4239 0 1875900 -3009.4239 -3009.4239 2.4116724e-06 8.5166246e-05 -3.8640642e-05 -3.9290587e-05 -3009.4239 0 1876000 -3009.4239 -3009.4239 1.0508305e-07 -1.0700869e-06 1.0809492e-06 3.0438689e-07 -3009.4239 0 1876100 -3009.4239 -3009.4239 2.3945974e-07 1.682261e-07 5.1083365e-07 3.9319475e-08 -3009.4239 0 1876146 -3009.4239 -3009.4239 2.9732964e-07 3.5852035e-07 7.9070317e-07 -2.5723459e-07 -3009.4239 0 Loop time of 1.6904 on 1 procs for 863 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 = -3009.4225124 -3009.42391603 -3009.42391603 Force two-norm initial, final = 2.66427 8.6922e-10 Force max component initial, final = 2.56718 7.53742e-10 Final line search alpha, max atom move = 1 7.53742e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 74.54 Neigh | 0.2073 | 0.2073 | 0.2073 | 0.0 | 12.26 Comm | 0.066871 | 0.066871 | 0.066871 | 0.0 | 3.96 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.06 Other | | 0.1549 | | | 9.16 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: 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 = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876146 -3009.4933 -3009.4933 -278.17088 229.1864 106.73671 -1170.4358 -3009.4933 0 1876200 -3009.4936 -3009.4936 47.469676 158.42257 -80.115862 64.102321 -3009.4936 0 1876300 -3009.4936 -3009.4936 0.66787091 0.90797188 -0.34114907 1.4367899 -3009.4936 0 1876400 -3009.4936 -3009.4936 0.033016357 0.32859006 -0.030228593 -0.1993124 -3009.4936 0 1876500 -3009.4936 -3009.4936 -0.72745554 -0.7788446 -0.59605345 -0.80746856 -3009.4936 0 1876571 -3009.4936 -3009.4936 0.071253948 0.050700095 0.10049644 0.062565311 -3009.4936 0 Loop time of 1.0241 on 1 procs for 425 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 = -3009.493301 -3009.49362813 -3009.49362813 Force two-norm initial, final = 1.19174 0.000127068 Force max component initial, final = 1.11573 9.57973e-05 Final line search alpha, max atom move = 1 9.57973e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8344 | 0.8344 | 0.8344 | 0.0 | 81.48 Neigh | 0.064425 | 0.064425 | 0.064425 | 0.0 | 6.29 Comm | 0.03197 | 0.03197 | 0.03197 | 0.0 | 3.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.09269 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876571 -3009.7653 -3009.7653 -1522.4032 439.21973 14.741191 -5021.1705 -3009.7653 0 1876600 -3009.7702 -3009.7702 9.0110572 49.797419 0.5089078 -23.273155 -3009.7702 0 1876700 -3009.7706 -3009.7706 -7.0282317 -37.367435 76.582795 -60.300055 -3009.7706 0 1876800 -3009.7706 -3009.7706 1.8652904 1.1475406 2.1172777 2.3310529 -3009.7706 0 1876900 -3009.7706 -3009.7706 -1.3613864 -3.8358609 5.6481873 -5.8964856 -3009.7706 0 1877000 -3009.7706 -3009.7706 0.34570613 -0.84711751 2.5670757 -0.68283986 -3009.7706 0 1877100 -3009.7706 -3009.7706 0.54583657 0.21532596 0.44634485 0.97583889 -3009.7706 0 1877117 -3009.7706 -3009.7706 -0.45693595 -0.55016861 -0.51607607 -0.30456317 -3009.7706 0 Loop time of 1.86662 on 1 procs for 546 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 = -3009.76526738 -3009.77063468 -3009.77063468 Force two-norm initial, final = 4.99568 0.000815221 Force max component initial, final = 4.78637 0.000524392 Final line search alpha, max atom move = 1 0.000524392 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 71.31 Neigh | 0.31994 | 0.31994 | 0.31994 | 0.0 | 17.14 Comm | 0.058351 | 0.058351 | 0.058351 | 0.0 | 3.13 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.04 Other | | 0.1562 | | | 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: 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 = 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 : 1877117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877117 -3010.2423 -3010.2423 -2827.8133 722.45961 -166.52986 -9039.3695 -3010.2423 0 1877200 -3010.259 -3010.259 25.59281 32.269801 158.19843 -113.6898 -3010.259 0 1877300 -3010.2592 -3010.2592 54.925275 27.789475 90.293369 46.692983 -3010.2592 0 1877400 -3010.2592 -3010.2592 -2.3204526 -2.0889819 5.7086517 -10.581028 -3010.2592 0 1877500 -3010.2592 -3010.2592 1.5512587 0.02530173 3.3282439 1.3002304 -3010.2592 0 1877600 -3010.2592 -3010.2592 0.00019418606 -0.0057375057 0.033320975 -0.027000911 -3010.2592 0 1877700 -3010.2592 -3010.2592 -0.011468406 -0.030518104 -0.0029046036 -0.00098250951 -3010.2592 0 1877800 -3010.2592 -3010.2592 0.00055351636 0.00033741789 0.00031198441 0.0010111468 -3010.2592 0 1877900 -3010.2592 -3010.2592 2.0134634e-07 7.6162663e-07 -9.4648461e-07 7.8889699e-07 -3010.2592 0 1877923 -3010.2592 -3010.2592 -6.4867433e-08 -8.8698874e-08 -5.1675163e-08 -5.4228263e-08 -3010.2592 0 Loop time of 2.06004 on 1 procs for 806 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.24232606 -3010.2591884 -3010.2591884 Force two-norm initial, final = 8.96733 1.84513e-10 Force max component initial, final = 8.61589 8.45284e-11 Final line search alpha, max atom move = 1 8.45284e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4983 | 1.4983 | 1.4983 | 0.0 | 72.73 Neigh | 0.29101 | 0.29101 | 0.29101 | 0.0 | 14.13 Comm | 0.096172 | 0.096172 | 0.096172 | 0.0 | 4.67 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.05 Other | | 0.1733 | | | 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: 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 = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877923 -3010.9327 -3010.9327 -3872.6028 1094.0593 -80.406907 -12631.461 -3010.9327 0 1878000 -3010.9661 -3010.9661 -90.076849 -261.1144 61.448591 -70.564732 -3010.9661 0 1878100 -3010.9668 -3010.9668 7.8117545 89.714749 -26.236588 -40.042898 -3010.9668 0 1878200 -3010.9668 -3010.9668 9.8593361 -4.2296152 23.850833 9.956791 -3010.9668 0 1878300 -3010.9668 -3010.9668 -0.39018944 -6.3519204 5.5661643 -0.38481221 -3010.9668 0 1878400 -3010.9668 -3010.9668 -0.0098700964 -0.38695316 0.095593126 0.26174975 -3010.9668 0 1878500 -3010.9668 -3010.9668 0.16246438 0.15945992 0.18862445 0.13930877 -3010.9668 0 1878600 -3010.9668 -3010.9668 -0.015178602 0.0009773713 -0.020954754 -0.025558423 -3010.9668 0 1878700 -3010.9668 -3010.9668 -4.8129878e-06 1.9332091e-05 -4.4783607e-05 1.1012552e-05 -3010.9668 0 1878771 -3010.9668 -3010.9668 5.3188366e-07 1.8313641e-06 -4.5455771e-07 2.1884459e-07 -3010.9668 0 Loop time of 2.06054 on 1 procs for 848 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3010.93269572 -3010.96680849 -3010.96680849 Force two-norm initial, final = 12.5469 2.00994e-09 Force max component initial, final = 12.0377 1.74484e-09 Final line search alpha, max atom move = 1 1.74484e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3995 | 1.3995 | 1.3995 | 0.0 | 67.92 Neigh | 0.37768 | 0.37768 | 0.37768 | 0.0 | 18.33 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 5.86 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.05 Other | | 0.1613 | | | 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: 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 = 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 : 1878771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878771 -3011.8463 -3011.8463 -5101.6069 1234.7799 -129.17611 -16410.425 -3011.8463 0 1878800 -3011.8996 -3011.8996 -474.241 -508.59 -446.25683 -467.87618 -3011.8996 0 1878900 -3011.9045 -3011.9045 7.5206204 94.845297 -88.963758 16.680322 -3011.9045 0 1879000 -3011.9045 -3011.9045 -5.5056813 60.50058 -19.935596 -57.082028 -3011.9045 0 1879100 -3011.9045 -3011.9045 -5.8535482 -24.083367 12.690273 -6.1675502 -3011.9045 0 1879200 -3011.9045 -3011.9045 -0.11295821 -0.62235552 -4.6361257 4.9196066 -3011.9045 0 1879300 -3011.9045 -3011.9045 0.55127393 -1.0527159 1.8823019 0.82423585 -3011.9045 0 1879388 -3011.9045 -3011.9045 -0.054096752 0.021814783 -0.15267335 -0.031431686 -3011.9045 0 Loop time of 1.6269 on 1 procs for 617 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 = -3011.84628892 -3011.90453471 -3011.90453471 Force two-norm initial, final = 16.2821 0.000180328 Force max component initial, final = 15.6354 0.000145423 Final line search alpha, max atom move = 1 0.000145423 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 68.03 Neigh | 0.31463 | 0.31463 | 0.31463 | 0.0 | 19.34 Comm | 0.064258 | 0.064258 | 0.064258 | 0.0 | 3.95 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.1403 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1879388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879388 -3012.9953 -3012.9953 -6364.02 1281.3992 -258.4191 -20115.04 -3012.9953 0 1879400 -3013.0661 -3013.0661 840.35504 232.86089 1271.2791 1016.9251 -3013.0661 0 1879500 -3013.0842 -3013.0842 -608.43999 -329.8279 -463.04463 -1032.4474 -3013.0842 0 1879600 -3013.0844 -3013.0844 52.992512 -30.921936 81.340026 108.55944 -3013.0844 0 1879700 -3013.0844 -3013.0844 -13.098697 11.730946 -20.969172 -30.057864 -3013.0844 0 1879800 -3013.0844 -3013.0844 3.1966921 3.667598 3.4602909 2.4621876 -3013.0844 0 1879900 -3013.0844 -3013.0844 1.7041987 0.45992283 1.6237449 3.0289283 -3013.0844 0 1880000 -3013.0844 -3013.0844 0.52631598 0.96213997 0.75143809 -0.13463012 -3013.0844 0 1880100 -3013.0844 -3013.0844 -0.07544494 -0.19980456 -0.010798562 -0.015731695 -3013.0844 0 1880200 -3013.0844 -3013.0844 -0.00099953441 0.0028808265 0.0045137964 -0.010393226 -3013.0844 0 1880300 -3013.0844 -3013.0844 0.00011954601 5.9619119e-05 8.4750378e-05 0.00021426854 -3013.0844 0 1880400 -3013.0844 -3013.0844 -2.1946782e-05 -1.6832757e-05 -5.4422912e-05 5.4153226e-06 -3013.0844 0 1880500 -3013.0844 -3013.0844 8.1392594e-07 1.6738355e-07 1.0428774e-06 1.2315169e-06 -3013.0844 0 1880570 -3013.0844 -3013.0844 1.3623331e-08 -3.9052563e-08 -2.3903976e-08 1.0382653e-07 -3013.0844 0 Loop time of 3.03203 on 1 procs for 1182 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 = -3012.99531251 -3013.08444326 -3013.08444326 Force two-norm initial, final = 19.9444 1.36582e-10 Force max component initial, final = 19.1592 9.88922e-11 Final line search alpha, max atom move = 1 9.88922e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1617 | 2.1617 | 2.1617 | 0.0 | 71.30 Neigh | 0.45004 | 0.45004 | 0.45004 | 0.0 | 14.84 Comm | 0.11383 | 0.11383 | 0.11383 | 0.0 | 3.75 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.05 Other | | 0.3048 | | | 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: 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 = 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 : 1880570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880570 -3014.3929 -3014.3929 -7452.4628 1265.5727 -59.245944 -23563.715 -3014.3929 0 1880600 -3014.5081 -3014.5081 12.611867 -487.8678 495.65113 30.052268 -3014.5081 0 1880700 -3014.5186 -3014.5186 -76.196952 -207.31931 11.788654 -33.060197 -3014.5186 0 1880800 -3014.5188 -3014.5188 -42.290509 25.922135 -69.634634 -83.159027 -3014.5188 0 1880900 -3014.5188 -3014.5188 0.4546145 -5.7035626 -9.6434219 16.710828 -3014.5188 0 1881000 -3014.5188 -3014.5188 20.336547 -2.0022659 23.01956 39.992348 -3014.5188 0 1881100 -3014.5188 -3014.5188 2.007038 2.8578302 1.8304691 1.3328146 -3014.5188 0 1881146 -3014.5188 -3014.5188 -0.36507116 -0.34920114 -0.36418282 -0.38182954 -3014.5188 0 Loop time of 2.07699 on 1 procs for 576 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3014.3929068 -3014.51884016 -3014.51884016 Force two-norm initial, final = 23.3635 0.00077906 Force max component initial, final = 22.4355 0.000363548 Final line search alpha, max atom move = 1 0.000363548 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 62.80 Neigh | 0.48423 | 0.48423 | 0.48423 | 0.0 | 23.31 Comm | 0.098879 | 0.098879 | 0.098879 | 0.0 | 4.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.04 Other | | 0.1886 | | | 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: 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 = 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 : 1881146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881146 -3016.0496 -3016.0496 -8528.474 1174.2736 125.44429 -26885.14 -3016.0496 0 1881200 -3016.2116 -3016.2116 932.32485 863.12489 -326.23725 2260.0869 -3016.2116 0 1881300 -3016.2174 -3016.2174 452.98038 -264.53734 752.25358 871.2249 -3016.2174 0 1881400 -3016.218 -3016.218 -15.518435 -47.1001 11.24807 -10.703276 -3016.218 0 1881500 -3016.218 -3016.218 -3.4852082 -1.7323004 -3.8154948 -4.9078293 -3016.218 0 1881600 -3016.218 -3016.218 -8.0386739 -8.8109159 -11.529173 -3.7759324 -3016.218 0 1881700 -3016.218 -3016.218 -4.824786 -3.6021441 -7.3129218 -3.5592922 -3016.218 0 1881800 -3016.218 -3016.218 0.16117243 -0.21576653 -0.066333584 0.7656174 -3016.218 0 1881858 -3016.218 -3016.218 0.004196132 -0.047730707 0.04302718 0.017291923 -3016.218 0 Loop time of 1.71379 on 1 procs for 712 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 = -3016.04957232 -3016.21799391 -3016.21799391 Force two-norm initial, final = 26.6596 8.94097e-05 Force max component initial, final = 25.5865 4.53993e-05 Final line search alpha, max atom move = 1 4.53993e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 67.53 Neigh | 0.34311 | 0.34311 | 0.34311 | 0.0 | 20.02 Comm | 0.059512 | 0.059512 | 0.059512 | 0.0 | 3.47 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.1529 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 274 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 : 1881858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881858 -3017.969 -3017.969 -9884.9836 552.62679 109.96009 -30317.538 -3017.969 0 1881900 -3018.1678 -3018.1678 -1241.9614 -148.2733 1376.135 -4953.746 -3018.1678 0 1882000 -3018.1846 -3018.1846 -9.6119812 450.62196 104.16496 -583.62286 -3018.1846 0 1882100 -3018.1851 -3018.1851 91.843771 70.605474 71.309604 133.61624 -3018.1851 0 1882200 -3018.1852 -3018.1852 5.0793967 4.9230842 2.4334634 7.8816425 -3018.1852 0 1882300 -3018.1852 -3018.1852 9.6138361 7.8134193 -0.87695292 21.905042 -3018.1852 0 1882400 -3018.1852 -3018.1852 0.65823927 -0.82922412 1.6964136 1.1075283 -3018.1852 0 1882500 -3018.1852 -3018.1852 0.045018036 0.098123032 -0.11888152 0.15581259 -3018.1852 0 1882600 -3018.1852 -3018.1852 -0.44052459 -0.64936767 1.08246 -1.7546661 -3018.1852 0 1882700 -3018.1852 -3018.1852 -0.006923275 0.013903688 -0.0038660481 -0.030807465 -3018.1852 0 1882800 -3018.1852 -3018.1852 -0.001916037 -0.0029439425 -0.001665672 -0.0011384965 -3018.1852 0 1882900 -3018.1852 -3018.1852 -0.0016339692 8.2380332e-05 -0.0025938504 -0.0023904374 -3018.1852 0 1883000 -3018.1852 -3018.1852 -1.5372586e-06 -9.5172452e-06 2.1691808e-06 2.7362887e-06 -3018.1852 0 1883067 -3018.1852 -3018.1852 -1.2162588e-08 1.452723e-06 2.0517328e-07 -1.6943841e-06 -3018.1852 0 Loop time of 2.81363 on 1 procs for 1209 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 = -3017.96895994 -3018.18517829 -3018.18517829 Force two-norm initial, final = 30.0318 2.23516e-09 Force max component initial, final = 28.8386 1.61177e-09 Final line search alpha, max atom move = 1 1.61177e-09 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0829 | 2.0829 | 2.0829 | 0.0 | 74.03 Neigh | 0.37731 | 0.37731 | 0.37731 | 0.0 | 13.41 Comm | 0.091702 | 0.091702 | 0.091702 | 0.0 | 3.26 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0015056 | 0.0015056 | 0.0015056 | 0.0 | 0.05 Other | | 0.2598 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1883067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883067 -3020.1412 -3020.1412 -10808.196 11.100407 267.56915 -32703.257 -3020.1412 0 1883100 -3020.3828 -3020.3828 591.438 1072.1323 1823.6782 -1121.4965 -3020.3828 0 1883200 -3020.4003 -3020.4003 -136.27089 -77.445148 -233.16415 -98.203364 -3020.4003 0 1883300 -3020.4005 -3020.4005 -19.960888 -18.824596 57.245674 -98.303742 -3020.4005 0 1883400 -3020.4005 -3020.4005 -1.4645606 -20.983549 28.010941 -11.421074 -3020.4005 0 1883500 -3020.4005 -3020.4005 -8.9209458 -8.1234089 -5.51524 -13.124189 -3020.4005 0 1883600 -3020.4005 -3020.4005 -0.20150115 0.20720901 0.02007592 -0.83178839 -3020.4005 0 1883700 -3020.4005 -3020.4005 -0.050384527 -0.019249561 0.099169796 -0.23107382 -3020.4005 0 1883800 -3020.4005 -3020.4005 -0.012194761 -0.018188452 -0.0081212396 -0.010274591 -3020.4005 0 1883900 -3020.4005 -3020.4005 -6.4321374e-05 -0.00031524672 6.9888347e-05 5.2394252e-05 -3020.4005 0 1884000 -3020.4005 -3020.4005 4.1897145e-07 9.4200047e-07 4.8761331e-07 -1.7269944e-07 -3020.4005 0 1884024 -3020.4005 -3020.4005 2.0052777e-07 3.0916871e-07 1.2387523e-07 1.6853938e-07 -3020.4005 0 Loop time of 2.34832 on 1 procs for 957 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 = -3020.14115939 -3020.40050261 -3020.40050261 Force two-norm initial, final = 32.4242 3.93698e-10 Force max component initial, final = 31.0904 2.93714e-10 Final line search alpha, max atom move = 1 2.93714e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5563 | 1.5563 | 1.5563 | 0.0 | 66.27 Neigh | 0.50742 | 0.50742 | 0.50742 | 0.0 | 21.61 Comm | 0.090839 | 0.090839 | 0.090839 | 0.0 | 3.87 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.05 Other | | 0.1923 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1884024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884024 -3022.515 -3022.515 -11578.954 -1032.9867 617.2167 -34321.092 -3022.515 0 1884100 -3022.8044 -3022.8044 -267.39198 -746.49156 -397.80573 342.12134 -3022.8044 0 1884200 -3022.8083 -3022.8083 -213.01412 29.24279 -225.42158 -442.86356 -3022.8083 0 1884300 -3022.8085 -3022.8085 -3.1090289 -138.63952 -129.64056 258.953 -3022.8085 0 1884400 -3022.8085 -3022.8085 -20.775633 -12.095368 -4.4033074 -45.828222 -3022.8085 0 1884500 -3022.8085 -3022.8085 2.6796786 4.0135049 0.81166389 3.213867 -3022.8085 0 1884600 -3022.8085 -3022.8085 -2.4783266 0.29915892 -3.5092018 -4.224937 -3022.8085 0 1884664 -3022.8085 -3022.8085 0.84562978 -0.041191113 1.2320186 1.3460619 -3022.8085 0 Loop time of 1.90877 on 1 procs for 640 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 = -3022.51496904 -3022.80851888 -3022.80851888 Force two-norm initial, final = 34.0691 0.00178011 Force max component initial, final = 32.6088 0.00127899 Final line search alpha, max atom move = 1 0.00127899 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 65.40 Neigh | 0.43697 | 0.43697 | 0.43697 | 0.0 | 22.89 Comm | 0.060499 | 0.060499 | 0.060499 | 0.0 | 3.17 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.05 Other | | 0.1619 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 302 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 : 1884664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884664 -3024.9957 -3024.9957 -11759.404 -2275.7528 1317.5125 -34319.971 -3024.9957 0 1884700 -3025.2714 -3025.2714 4937.7598 1384.0381 1241.2394 12188.002 -3025.2714 0 1884800 -3025.2934 -3025.2934 207.87372 800.38839 -368.90717 192.13993 -3025.2934 0 1884900 -3025.2941 -3025.2941 -57.581974 15.800937 -122.05275 -66.494112 -3025.2941 0 1885000 -3025.2941 -3025.2941 -33.202615 -59.743047 -5.7584054 -34.106392 -3025.2941 0 1885100 -3025.2941 -3025.2941 -0.340681 -0.92255559 -0.14704346 0.047556035 -3025.2941 0 1885120 -3025.2941 -3025.2941 -0.028584744 -0.083503927 -0.00051229422 -0.0017380097 -3025.2941 0 Loop time of 1.59225 on 1 procs for 456 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 = -3024.99571545 -3025.29413687 -3025.29413687 Force two-norm initial, final = 34.1707 9.74978e-05 Force max component initial, final = 32.5873 7.92312e-05 Final line search alpha, max atom move = 1 7.92312e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96267 | 0.96267 | 0.96267 | 0.0 | 60.46 Neigh | 0.39093 | 0.39093 | 0.39093 | 0.0 | 24.55 Comm | 0.077407 | 0.077407 | 0.077407 | 0.0 | 4.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.04 Other | | 0.1605 | | | 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: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 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 : 1885120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885120 -3027.3948 -3027.3948 -11238.57 -3948.32 2259.5718 -32026.961 -3027.3948 0 1885200 -3027.6529 -3027.6529 -52.673029 1173.4168 -3116.2325 1784.7965 -3027.6529 0 1885300 -3027.6575 -3027.6575 -13.959924 -15.157826 -30.604381 3.8824353 -3027.6575 0 1885400 -3027.6577 -3027.6577 -1.0708071 -5.4449894 -8.4513147 10.683883 -3027.6577 0 1885500 -3027.6577 -3027.6577 -8.1882371 -27.626683 25.239164 -22.177192 -3027.6577 0 1885600 -3027.6577 -3027.6577 0.10249173 0.17585547 0.078185234 0.053434481 -3027.6577 0 1885700 -3027.6577 -3027.6577 -0.026136765 -0.024559989 -0.034947245 -0.018903061 -3027.6577 0 1885800 -3027.6577 -3027.6577 -0.0076683256 -0.0085455096 -0.0031065032 -0.011352964 -3027.6577 0 1885900 -3027.6577 -3027.6577 0.00023655921 -2.5350873e-05 -1.5254692e-05 0.00075028318 -3027.6577 0 1886000 -3027.6577 -3027.6577 2.2154568e-08 3.0721182e-08 -3.4562991e-08 7.0305513e-08 -3027.6577 0 1886069 -3027.6577 -3027.6577 7.8377089e-08 2.4964193e-08 1.0459222e-07 1.0557485e-07 -3027.6577 0 Loop time of 2.86564 on 1 procs for 949 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 = -3027.39479183 -3027.6576957 -3027.6576957 Force two-norm initial, final = 32.1158 1.81027e-10 Force max component initial, final = 30.3917 1.00195e-10 Final line search alpha, max atom move = 1 1.00195e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1006 | 2.1006 | 2.1006 | 0.0 | 73.30 Neigh | 0.38902 | 0.38902 | 0.38902 | 0.0 | 13.58 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 3.87 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.04 Other | | 0.2638 | | | 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: 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 = 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 : 1886069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886069 -3029.4473 -3029.4473 -9440.1216 -5676.9321 3720.7149 -26364.148 -3029.4473 0 1886100 -3029.6103 -3029.6103 -236.68769 -2174.2583 465.98813 998.20715 -3029.6103 0 1886200 -3029.6265 -3029.6265 -15.593674 -40.961949 -73.738263 67.91919 -3029.6265 0 1886300 -3029.6268 -3029.6268 9.9907359 16.21569 -1.9238823 15.6804 -3029.6268 0 1886400 -3029.6269 -3029.6269 0.89448855 1.7464798 0.57023489 0.36675095 -3029.6269 0 1886500 -3029.6269 -3029.6269 0.26587174 0.42192104 0.51776634 -0.14207216 -3029.6269 0 1886600 -3029.6269 -3029.6269 0.005466088 -0.0022478554 0.0081001734 0.010545946 -3029.6269 0 1886700 -3029.6269 -3029.6269 0.00015845045 0.00012344329 0.00014187154 0.00021003654 -3029.6269 0 1886800 -3029.6269 -3029.6269 -3.9761246e-07 -1.2190695e-06 1.864447e-06 -1.8382149e-06 -3029.6269 0 1886857 -3029.6269 -3029.6269 -1.7353642e-07 -1.9654275e-07 3.0396294e-08 -3.5446282e-07 -3029.6269 0 Loop time of 2.273 on 1 procs for 788 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 = -3029.44731336 -3029.62687965 -3029.62687965 Force two-norm initial, final = 27.0078 4.07312e-10 Force max component initial, final = 25.0043 3.36217e-10 Final line search alpha, max atom move = 1 3.36217e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 69.59 Neigh | 0.42186 | 0.42186 | 0.42186 | 0.0 | 18.56 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 4.66 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.04 Other | | 0.1622 | | | 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 Neighbor list builds = 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 : 1886857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886857 -3030.8451 -3030.8451 -6606.7362 -7422.3071 5445.1242 -17843.026 -3030.8451 0 1886900 -3030.9196 -3030.9196 -1369.2544 -660.24333 -4222.7903 775.27049 -3030.9196 0 1887000 -3030.9242 -3030.9242 -136.08749 -165.44259 -115.41238 -127.40752 -3030.9242 0 1887100 -3030.9242 -3030.9242 -9.1531665 -12.879512 4.6139207 -19.193908 -3030.9242 0 1887200 -3030.9242 -3030.9242 5.1970989 15.769719 -2.3458492 2.1674266 -3030.9242 0 1887300 -3030.9242 -3030.9242 11.718451 5.6526885 17.029661 12.473004 -3030.9242 0 1887400 -3030.9242 -3030.9242 0.10387285 0.065392601 0.10951745 0.13670849 -3030.9242 0 1887500 -3030.9242 -3030.9242 0.011817154 0.009722596 0.0074487525 0.018280114 -3030.9242 0 1887581 -3030.9242 -3030.9242 0.0076870267 0.0047725578 0.0069046118 0.01138391 -3030.9242 0 Loop time of 1.61995 on 1 procs for 724 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 = -3030.84510614 -3030.92423907 -3030.92423907 Force two-norm initial, final = 19.7655 1.34425e-05 Force max component initial, final = 16.9153 1.07929e-05 Final line search alpha, max atom move = 1 1.07929e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 70.50 Neigh | 0.24866 | 0.24866 | 0.24866 | 0.0 | 15.35 Comm | 0.055135 | 0.055135 | 0.055135 | 0.0 | 3.40 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.06 Other | | 0.173 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60050 ave 60050 max 60050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60050 Ave neighs/atom = 517.672 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 : 1887581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887581 -3031.3903 -3031.3903 -2680.4272 -8288.5675 6961.9873 -6714.7013 -3031.3903 0 1887600 -3031.4009 -3031.4009 -146.24886 -161.89457 -247.61782 -29.234193 -3031.4009 0 1887700 -3031.4024 -3031.4024 11.09281 4.3966948 33.42035 -4.5386142 -3031.4024 0 1887800 -3031.4024 -3031.4024 -1.2895431 -1.9513311 -0.84099268 -1.0763056 -3031.4024 0 1887900 -3031.4024 -3031.4024 2.907278 -0.7433362 3.8829433 5.5822269 -3031.4024 0 1888000 -3031.4024 -3031.4024 1.6973122 2.7127877 1.4117715 0.96737741 -3031.4024 0 1888100 -3031.4024 -3031.4024 -0.27141883 -0.35806662 -0.14138837 -0.31480149 -3031.4024 0 1888200 -3031.4024 -3031.4024 -0.0012615904 -0.005239548 0.0051062063 -0.0036514295 -3031.4024 0 1888247 -3031.4024 -3031.4024 0.0078624656 0.01834438 0.0043266533 0.00091636392 -3031.4024 0 Loop time of 1.62756 on 1 procs for 666 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 = -3031.39031849 -3031.40241885 -3031.40241885 Force two-norm initial, final = 12.2366 1.7994e-05 Force max component initial, final = 7.8554 1.73875e-05 Final line search alpha, max atom move = 1 1.73875e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 68.88 Neigh | 0.31151 | 0.31151 | 0.31151 | 0.0 | 19.14 Comm | 0.058332 | 0.058332 | 0.058332 | 0.0 | 3.58 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.05 Other | | 0.1357 | | | 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: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 151 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 : 1888247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888247 -3031.1181 -3031.1181 1410.3608 -8124.3794 8271.3403 4084.1214 -3031.1181 0 1888300 -3031.1238 -3031.1238 -355.19254 -767.98901 -366.33263 68.744026 -3031.1238 0 1888400 -3031.124 -3031.124 31.449741 17.459634 49.544877 27.344714 -3031.124 0 1888500 -3031.124 -3031.124 -6.2530485 -0.98754615 -2.7285167 -15.043083 -3031.124 0 1888600 -3031.124 -3031.124 2.9380293 3.017976 3.4501592 2.3459528 -3031.124 0 1888700 -3031.124 -3031.124 -0.13845247 -0.22018947 0.097923764 -0.2930917 -3031.124 0 1888800 -3031.124 -3031.124 -0.019955358 0.024961952 -0.0072375814 -0.077590445 -3031.124 0 1888900 -3031.124 -3031.124 -0.015911923 0.019426423 -0.017609712 -0.04955248 -3031.124 0 1889000 -3031.124 -3031.124 0.00028294902 0.0019799858 0.0030281239 -0.0041592626 -3031.124 0 1889100 -3031.124 -3031.124 3.6223139e-07 1.1152631e-06 -1.5643951e-06 1.5358261e-06 -3031.124 0 1889151 -3031.124 -3031.124 -1.1921545e-07 -2.3050473e-07 -5.6891096e-08 -7.0250516e-08 -3031.124 0 Loop time of 1.83944 on 1 procs for 904 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 = -3031.11812626 -3031.12397371 -3031.12397371 Force two-norm initial, final = 11.7164 2.49976e-10 Force max component initial, final = 7.83823 2.18504e-10 Final line search alpha, max atom move = 1 2.18504e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 74.67 Neigh | 0.22032 | 0.22032 | 0.22032 | 0.0 | 11.98 Comm | 0.06546 | 0.06546 | 0.06546 | 0.0 | 3.56 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.06 Other | | 0.1787 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 164 Dangerous builds = 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 : 1889151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889151 -3031.7498 -3031.7498 -3321.3276 -600.24744 -550.90732 -8812.828 -3031.7498 0 1889200 -3031.7681 -3031.7681 2.2091777 85.445528 -116.13425 37.316257 -3031.7681 0 1889300 -3031.7689 -3031.7689 6.8296821 3.4490545 -0.41924081 17.459233 -3031.7689 0 1889400 -3031.769 -3031.769 -81.535402 -76.046365 -85.03 -83.529842 -3031.769 0 1889500 -3031.769 -3031.769 -0.23580242 -2.5196557 1.7670204 0.045228014 -3031.769 0 1889600 -3031.769 -3031.769 -0.29433829 0.037018653 -0.67686575 -0.24316779 -3031.769 0 1889700 -3031.769 -3031.769 0.0026923762 0.026076682 -0.010270343 -0.0077292102 -3031.769 0 1889800 -3031.769 -3031.769 4.3970121e-05 -6.4546122e-07 3.4165883e-05 9.8389941e-05 -3031.769 0 1889900 -3031.769 -3031.769 -4.5762767e-07 -2.6481699e-06 -3.9581292e-06 5.2334161e-06 -3031.769 0 1890000 -3031.769 -3031.769 -6.4023263e-07 -1.7015044e-06 -2.1088465e-07 -8.3088389e-09 -3031.769 0 1890049 -3031.769 -3031.769 -9.2156203e-08 -1.0220312e-07 -1.9540137e-07 2.1135887e-08 -3031.769 0 Loop time of 2.34983 on 1 procs for 898 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 = -3031.74982262 -3031.7689563 -3031.7689563 Force two-norm initial, final = 8.81207 2.22799e-10 Force max component initial, final = 8.35185 1.8515e-10 Final line search alpha, max atom move = 1 1.8515e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7131 | 1.7131 | 1.7131 | 0.0 | 72.90 Neigh | 0.40439 | 0.40439 | 0.40439 | 0.0 | 17.21 Comm | 0.062869 | 0.062869 | 0.062869 | 0.0 | 2.68 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.05 Other | | 0.1682 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1890049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890049 -3031.0455 -3031.0455 3819.929 -7890.4066 9255.4613 10094.732 -3031.0455 0 1890100 -3031.0696 -3031.0696 119.5686 50.256796 -133.19428 441.64329 -3031.0696 0 1890200 -3031.0706 -3031.0706 14.194583 7.0231201 -6.7595913 42.320219 -3031.0706 0 1890300 -3031.0706 -3031.0706 0.7037702 2.6831043 -0.038699854 -0.53309382 -3031.0706 0 1890400 -3031.0706 -3031.0706 0.67046461 0.64218455 0.36158764 1.0076217 -3031.0706 0 1890500 -3031.0706 -3031.0706 0.67667001 0.87040246 0.82961516 0.32999241 -3031.0706 0 1890600 -3031.0706 -3031.0706 -0.077207965 -0.15757042 0.083911338 -0.15796482 -3031.0706 0 1890700 -3031.0706 -3031.0706 -0.10138576 -0.06380431 0.061697673 -0.30205064 -3031.0706 0 1890800 -3031.0706 -3031.0706 0.012041811 0.025555616 -0.0034258837 0.013995702 -3031.0706 0 1890900 -3031.0706 -3031.0706 1.6884981e-05 3.8171544e-06 3.2459769e-05 1.4378021e-05 -3031.0706 0 1891000 -3031.0706 -3031.0706 -1.2027784e-07 7.3799445e-08 -1.6301032e-07 -2.7162264e-07 -3031.0706 0 1891004 -3031.0706 -3031.0706 -2.1736101e-07 -2.1260684e-07 -1.5219694e-07 -2.8727925e-07 -3031.0706 0 Loop time of 1.85474 on 1 procs for 955 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 = -3031.04552536 -3031.07061265 -3031.07061265 Force two-norm initial, final = 15.2967 4.93204e-10 Force max component initial, final = 9.56542 2.72204e-10 Final line search alpha, max atom move = 1 2.72204e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3868 | 1.3868 | 1.3868 | 0.0 | 74.77 Neigh | 0.2246 | 0.2246 | 0.2246 | 0.0 | 12.11 Comm | 0.079612 | 0.079612 | 0.079612 | 0.0 | 4.29 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.06 Other | | 0.1623 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 1891004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891004 -3030.0261 -3030.0261 5769.3251 -6544.4649 8909.7701 14942.67 -3030.0261 0 1891100 -3030.0747 -3030.0747 -263.65596 -324.07481 -147.64754 -319.24553 -3030.0747 0 1891200 -3030.0757 -3030.0757 22.244117 154.08494 -9.5318654 -77.820726 -3030.0757 0 1891300 -3030.0757 -3030.0757 -14.053982 -5.4987055 -57.18076 20.517518 -3030.0757 0 1891400 -3030.0757 -3030.0757 1.2092825 -1.405188 2.812707 2.2203284 -3030.0757 0 1891500 -3030.0757 -3030.0757 -0.47604946 -0.38044398 -0.48610481 -0.56159959 -3030.0757 0 1891598 -3030.0757 -3030.0757 -0.0066011123 -0.035297172 -0.0067803981 0.022274233 -3030.0757 0 Loop time of 1.4589 on 1 procs for 594 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 = -3030.02610009 -3030.07567779 -3030.07567779 Force two-norm initial, final = 18.1817 9.20052e-05 Force max component initial, final = 14.1612 3.34656e-05 Final line search alpha, max atom move = 1 3.34656e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 70.33 Neigh | 0.24909 | 0.24909 | 0.24909 | 0.0 | 17.07 Comm | 0.073974 | 0.073974 | 0.073974 | 0.0 | 5.07 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1089 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 Neighbor list builds = 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 : 1891598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891598 -3028.9578 -3028.9578 6008.0659 -5627.0388 7634.2782 16016.958 -3028.9578 0 1891600 -3028.9624 -3028.9624 337.18446 2880.0031 650.74005 -2519.1898 -3028.9624 0 1891700 -3029.0138 -3029.0138 36.234816 1.9275712 -17.475959 124.25284 -3029.0138 0 1891800 -3029.0139 -3029.0139 -56.682741 -75.415518 -57.999388 -36.633316 -3029.0139 0 1891900 -3029.0139 -3029.0139 -31.330482 -76.662808 -4.4516139 -12.877024 -3029.0139 0 1892000 -3029.0139 -3029.0139 -0.20271582 -0.20537713 -0.32927535 -0.073494977 -3029.0139 0 1892100 -3029.0139 -3029.0139 -0.10122694 -0.54667933 0.33564821 -0.092649698 -3029.0139 0 1892200 -3029.0139 -3029.0139 -0.2393009 0.45325435 -0.27945607 -0.89170098 -3029.0139 0 1892269 -3029.0139 -3029.0139 0.055759131 0.073609268 -0.04230152 0.13596965 -3029.0139 0 Loop time of 1.59197 on 1 procs for 671 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 = -3028.95779092 -3029.01392458 -3029.01392458 Force two-norm initial, final = 18.2925 0.000219201 Force max component initial, final = 15.1827 0.00012888 Final line search alpha, max atom move = 1 0.00012888 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1475 | 1.1475 | 1.1475 | 0.0 | 72.08 Neigh | 0.24557 | 0.24557 | 0.24557 | 0.0 | 15.43 Comm | 0.048219 | 0.048219 | 0.048219 | 0.0 | 3.03 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.05 Other | | 0.1497 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 177 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892269 -3027.9925 -3027.9925 5578.939 -4319.0327 6359.0603 14696.789 -3027.9925 0 1892300 -3028.0362 -3028.0362 -91.281111 -515.64997 19.225551 222.58109 -3028.0362 0 1892400 -3028.0393 -3028.0393 -33.70432 -55.593357 -39.218307 -6.3012974 -3028.0393 0 1892500 -3028.0395 -3028.0395 -28.683247 -71.109382 -30.83682 15.89646 -3028.0395 0 1892600 -3028.0395 -3028.0395 -0.24753199 -2.1209076 -2.1713791 3.5496907 -3028.0395 0 1892700 -3028.0395 -3028.0395 0.479802 0.17445783 0.60429124 0.66065695 -3028.0395 0 1892800 -3028.0395 -3028.0395 0.32669489 0.69366726 0.29576598 -0.0093485729 -3028.0395 0 1892900 -3028.0395 -3028.0395 0.28988993 0.29773945 0.29505479 0.27687557 -3028.0395 0 1893000 -3028.0395 -3028.0395 0.95818622 0.38961176 -0.39555646 2.8805034 -3028.0395 0 1893100 -3028.0395 -3028.0395 -0.074674251 -0.12914709 -0.043654173 -0.051221487 -3028.0395 0 1893200 -3028.0395 -3028.0395 -0.030523165 -0.026810286 -0.035947389 -0.028811822 -3028.0395 0 1893300 -3028.0395 -3028.0395 -0.042518005 -0.04800252 -0.013082935 -0.06646856 -3028.0395 0 1893400 -3028.0395 -3028.0395 7.2661258e-05 0.00013405742 -2.4398681e-06 8.6366223e-05 -3028.0395 0 1893417 -3028.0395 -3028.0395 -9.8994024e-05 -7.1540102e-05 -0.00013609915 -8.9342823e-05 -3028.0395 0 Loop time of 2.16773 on 1 procs for 1148 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 = -3027.99253983 -3028.03951955 -3028.03951955 Force two-norm initial, final = 16.3373 1.69508e-07 Force max component initial, final = 13.9346 1.29061e-07 Final line search alpha, max atom move = 1 1.29061e-07 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 75.67 Neigh | 0.24622 | 0.24622 | 0.24622 | 0.0 | 11.36 Comm | 0.090352 | 0.090352 | 0.090352 | 0.0 | 4.17 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.02 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.06 Other | | 0.1891 | | | 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: 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 = 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 : 1893417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893417 -3027.2126 -3027.2126 4448.8898 -3251.77 4701.6204 11896.819 -3027.2126 0 1893500 -3027.2434 -3027.2434 -69.864704 -363.96385 -72.859196 227.22893 -3027.2434 0 1893600 -3027.2437 -3027.2437 14.965352 12.080053 34.364061 -1.5480575 -3027.2437 0 1893700 -3027.2437 -3027.2437 -0.50635422 21.923325 34.746479 -58.188866 -3027.2437 0 1893800 -3027.2437 -3027.2437 1.9242041 -0.22232501 -1.0573057 7.052243 -3027.2437 0 1893900 -3027.2437 -3027.2437 -0.21518103 -1.0138278 -0.64752102 1.0158058 -3027.2437 0 1894000 -3027.2437 -3027.2437 0.037340682 -0.066226658 0.055073971 0.12317473 -3027.2437 0 1894100 -3027.2437 -3027.2437 -0.013569763 0.087547916 -0.079648123 -0.048609081 -3027.2437 0 1894200 -3027.2437 -3027.2437 -0.00015794179 -2.7845454e-05 -3.5908186e-05 -0.00041007173 -3027.2437 0 1894300 -3027.2437 -3027.2437 4.4573669e-08 2.1253981e-06 -2.3334655e-06 3.4178838e-07 -3027.2437 0 1894398 -3027.2437 -3027.2437 1.9627354e-07 -1.0879093e-08 4.5576615e-07 1.4393357e-07 -3027.2437 0 Loop time of 1.90612 on 1 procs for 981 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 = -3027.21260071 -3027.2437028 -3027.2437028 Force two-norm initial, final = 13.0223 4.65194e-10 Force max component initial, final = 11.2823 4.32287e-10 Final line search alpha, max atom move = 1 4.32287e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.385 | 1.385 | 1.385 | 0.0 | 72.66 Neigh | 0.26821 | 0.26821 | 0.26821 | 0.0 | 14.07 Comm | 0.066578 | 0.066578 | 0.066578 | 0.0 | 3.49 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.06 Other | | 0.1849 | | | 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: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 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 : 1894398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894398 -3026.663 -3026.663 3200.3569 -2164.3821 3282.2248 8483.2281 -3026.663 0 1894400 -3026.6642 -3026.6642 113.84466 1519.4172 407.19815 -1585.0814 -3026.6642 0 1894500 -3026.6786 -3026.6786 -189.166 -237.16292 -208.37315 -121.96193 -3026.6786 0 1894600 -3026.6788 -3026.6788 3.50906 84.277743 -6.1173933 -67.63317 -3026.6788 0 1894700 -3026.6788 -3026.6788 7.1565492 -3.6818938 12.015663 13.135879 -3026.6788 0 1894800 -3026.6788 -3026.6788 -0.75920146 -1.414484 2.2389824 -3.1021028 -3026.6788 0 1894900 -3026.6788 -3026.6788 0.023525202 0.57247675 -0.071691152 -0.43020999 -3026.6788 0 1895000 -3026.6788 -3026.6788 -0.47622755 -0.47029459 -0.68193355 -0.2764545 -3026.6788 0 1895100 -3026.6788 -3026.6788 0.10649852 0.077980781 0.09845815 0.14305662 -3026.6788 0 1895200 -3026.6788 -3026.6788 0.057257687 -0.0082340023 0.17698955 0.0030175113 -3026.6788 0 1895300 -3026.6788 -3026.6788 0.00011284919 -0.0023916614 0.00029772353 0.0024324855 -3026.6788 0 1895400 -3026.6788 -3026.6788 0.0016254437 0.0020530338 0.00096711054 0.0018561868 -3026.6788 0 1895500 -3026.6788 -3026.6788 1.2853068e-05 5.2417277e-06 1.9643543e-05 1.3673934e-05 -3026.6788 0 1895600 -3026.6788 -3026.6788 3.7161434e-07 5.6617224e-07 7.3921191e-07 -1.9054114e-07 -3026.6788 0 1895616 -3026.6788 -3026.6788 -1.0291875e-08 7.8836894e-08 -1.3635256e-09 -1.0834899e-07 -3026.6788 0 Loop time of 2.36424 on 1 procs for 1218 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 = -3026.66300652 -3026.67880351 -3026.67880351 Force two-norm initial, final = 9.22384 1.85644e-10 Force max component initial, final = 8.04652 1.02769e-10 Final line search alpha, max atom move = 1 1.02769e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7713 | 1.7713 | 1.7713 | 0.0 | 74.92 Neigh | 0.23822 | 0.23822 | 0.23822 | 0.0 | 10.08 Comm | 0.10374 | 0.10374 | 0.10374 | 0.0 | 4.39 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.06 Other | | 0.2493 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895616 -3026.3689 -3026.3689 1754.7781 -1100.5417 1726.3261 4638.5497 -3026.3689 0 1895700 -3026.3735 -3026.3735 -74.554236 -35.915168 -88.597351 -99.150189 -3026.3735 0 1895800 -3026.3736 -3026.3736 1.4086127 1.4725743 1.0641498 1.6891141 -3026.3736 0 1895900 -3026.3736 -3026.3736 -0.24981386 -0.55156561 -0.15540165 -0.042474313 -3026.3736 0 1896000 -3026.3736 -3026.3736 -0.056163912 -1.8871878 0.58956136 1.1291347 -3026.3736 0 1896100 -3026.3736 -3026.3736 0.007729266 0.014322173 -0.0070493174 0.015914942 -3026.3736 0 1896200 -3026.3736 -3026.3736 0.00010749435 0.00016238476 7.2388553e-05 8.7709731e-05 -3026.3736 0 1896300 -3026.3736 -3026.3736 5.1965251e-07 1.8225693e-08 -2.7031548e-07 1.8110473e-06 -3026.3736 0 1896342 -3026.3736 -3026.3736 -2.4753496e-07 -3.2632753e-07 -1.4508567e-07 -2.7119167e-07 -3026.3736 0 Loop time of 1.28504 on 1 procs for 726 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 = -3026.3688563 -3026.37358281 -3026.37358281 Force two-norm initial, final = 5.00259 4.48277e-10 Force max component initial, final = 4.40035 3.096e-10 Final line search alpha, max atom move = 1 3.096e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99613 | 0.99613 | 0.99613 | 0.0 | 77.52 Neigh | 0.12571 | 0.12571 | 0.12571 | 0.0 | 9.78 Comm | 0.04677 | 0.04677 | 0.04677 | 0.0 | 3.64 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.06 Other | | 0.1153 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 112 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 : 1896342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896342 -3026.3361 -3026.3361 172.02049 -242.16477 193.40629 564.81994 -3026.3361 0 1896400 -3026.3362 -3026.3362 4.4726864 -15.172187 49.202067 -20.611821 -3026.3362 0 1896500 -3026.3362 -3026.3362 0.75884377 2.4328507 1.1724312 -1.3287506 -3026.3362 0 1896600 -3026.3362 -3026.3362 1.4130459 0.37667987 1.8922307 1.9702269 -3026.3362 0 1896700 -3026.3362 -3026.3362 0.1978271 -0.16117429 0.49209665 0.26255893 -3026.3362 0 1896800 -3026.3362 -3026.3362 -0.040912744 -0.085610584 0.17236088 -0.20948853 -3026.3362 0 1896900 -3026.3362 -3026.3362 -0.01392494 -0.037556711 0.051889147 -0.056107255 -3026.3362 0 1897000 -3026.3362 -3026.3362 -0.0061973744 0.0047142416 0.0056433323 -0.028949697 -3026.3362 0 1897100 -3026.3362 -3026.3362 -0.002587006 -0.0027346925 -0.0024825976 -0.002543728 -3026.3362 0 1897200 -3026.3362 -3026.3362 -9.0901046e-08 9.8983044e-07 -7.9860945e-07 -4.6392413e-07 -3026.3362 0 1897272 -3026.3362 -3026.3362 -3.094465e-08 -1.1091768e-07 2.9098048e-08 -1.1014315e-08 -3026.3362 0 Loop time of 1.6693 on 1 procs for 930 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 = -3026.33614786 -3026.33622868 -3026.33622868 Force two-norm initial, final = 0.638066 1.49091e-10 Force max component initial, final = 0.535856 1.05231e-10 Final line search alpha, max atom move = 1 1.05231e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3494 | 1.3494 | 1.3494 | 0.0 | 80.84 Neigh | 0.085628 | 0.085628 | 0.085628 | 0.0 | 5.13 Comm | 0.066677 | 0.066677 | 0.066677 | 0.0 | 3.99 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.07 Other | | 0.1662 | | | 9.96 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: 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 = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897272 -3026.5658 -3026.5658 -1307.8563 716.70764 -1225.6567 -3414.6197 -3026.5658 0 1897300 -3026.568 -3026.568 -48.621924 49.054874 -97.467785 -97.452861 -3026.568 0 1897400 -3026.5683 -3026.5683 16.508337 100.79226 -54.893944 3.6266948 -3026.5683 0 1897500 -3026.5683 -3026.5683 -0.082532458 -4.1042041 -0.095803707 3.9524104 -3026.5683 0 1897600 -3026.5683 -3026.5683 -2.0447923 3.6220275 0.15150182 -9.9079062 -3026.5683 0 1897700 -3026.5683 -3026.5683 -0.32295938 -0.40947997 -0.42540364 -0.13399452 -3026.5683 0 1897800 -3026.5683 -3026.5683 0.17108433 0.25393507 0.050788435 0.20852949 -3026.5683 0 1897900 -3026.5683 -3026.5683 0.026267859 -0.0026179684 0.046236183 0.035185362 -3026.5683 0 1898000 -3026.5683 -3026.5683 -0.00026633342 -0.018115957 0.0053316755 0.011985281 -3026.5683 0 1898099 -3026.5683 -3026.5683 -5.5656298e-07 -1.3428236e-06 -5.6133846e-07 2.3447312e-07 -3026.5683 0 Loop time of 2.1773 on 1 procs for 827 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 = -3026.56575016 -3026.56828739 -3026.56828739 Force two-norm initial, final = 3.64311 1.53101e-09 Force max component initial, final = 3.23954 1.27388e-09 Final line search alpha, max atom move = 1 1.27388e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7234 | 1.7234 | 1.7234 | 0.0 | 79.15 Neigh | 0.15643 | 0.15643 | 0.15643 | 0.0 | 7.18 Comm | 0.069908 | 0.069908 | 0.069908 | 0.0 | 3.21 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.05 Other | | 0.2263 | | | 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: 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 = 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 : 1898099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898099 -3027.0515 -3027.0515 -2552.7769 1892.7566 -2566.6212 -6984.466 -3027.0515 0 1898100 -3027.0522 -3027.0522 1274.4284 2461.3432 914.48748 447.45458 -3027.0522 0 1898200 -3027.0627 -3027.0627 -114.58091 36.061963 -13.534944 -366.26976 -3027.0627 0 1898300 -3027.0628 -3027.0628 -81.251275 -137.45378 -53.391324 -52.90872 -3027.0628 0 1898400 -3027.0629 -3027.0629 -1.1356129 0.31358361 0.41919558 -4.1396179 -3027.0629 0 1898500 -3027.0629 -3027.0629 1.2799462 0.84471164 1.7607916 1.2343353 -3027.0629 0 1898600 -3027.0629 -3027.0629 -0.25973836 -0.09502416 -0.21266558 -0.47152534 -3027.0629 0 1898655 -3027.0629 -3027.0629 0.1293988 0.066379851 -0.033501495 0.35531805 -3027.0629 0 Loop time of 1.1126 on 1 procs for 556 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 = -3027.05153356 -3027.06285529 -3027.06285529 Force two-norm initial, final = 7.57396 0.00058741 Force max component initial, final = 6.62597 0.000337087 Final line search alpha, max atom move = 1 0.000337087 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77252 | 0.77252 | 0.77252 | 0.0 | 69.43 Neigh | 0.19236 | 0.19236 | 0.19236 | 0.0 | 17.29 Comm | 0.054382 | 0.054382 | 0.054382 | 0.0 | 4.89 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.09257 | | | 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: 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 = 146 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 : 1898655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898655 -3027.7753 -3027.7753 -3854.3968 2742.6523 -3967.0107 -10338.832 -3027.7753 0 1898700 -3027.7991 -3027.7991 307.6735 325.628 429.32347 168.06903 -3027.7991 0 1898800 -3027.8003 -3027.8003 -174.88307 -290.98535 -139.62649 -94.037368 -3027.8003 0 1898900 -3027.8003 -3027.8003 26.534295 7.4915103 19.487394 52.62398 -3027.8003 0 1899000 -3027.8003 -3027.8003 -0.767106 -2.2162405 1.4085925 -1.49367 -3027.8003 0 1899100 -3027.8003 -3027.8003 -1.2754984 -0.97827148 -1.0915525 -1.7566711 -3027.8003 0 1899200 -3027.8003 -3027.8003 1.8496477 1.8437856 1.4573359 2.2478217 -3027.8003 0 1899300 -3027.8003 -3027.8003 0.25960391 -0.17379283 0.57723864 0.37536591 -3027.8003 0 1899400 -3027.8003 -3027.8003 -0.1409892 -0.20098889 -0.031511464 -0.19046723 -3027.8003 0 1899500 -3027.8003 -3027.8003 0.00058359308 0.00035749773 -3.6647155e-05 0.0014299286 -3027.8003 0 1899600 -3027.8003 -3027.8003 -0.00013086751 0.001005367 -0.00076570725 -0.00063226228 -3027.8003 0 1899700 -3027.8003 -3027.8003 -1.0068146e-07 -1.5814356e-06 -1.7915688e-07 1.4585481e-06 -3027.8003 0 1899800 -3027.8003 -3027.8003 1.8968001e-09 -2.138689e-10 4.4690643e-08 -3.8786374e-08 -3027.8003 0 1899900 -3027.8003 -3027.8003 9.3078554e-08 5.0478716e-08 -9.613822e-08 3.2489516e-07 -3027.8003 0 1899952 -3027.8003 -3027.8003 -1.0272124e-07 -1.9044575e-07 1.7939185e-07 -2.9710982e-07 -3027.8003 0 Loop time of 2.27721 on 1 procs for 1297 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 = -3027.77525216 -3027.80031986 -3027.80031986 Force two-norm initial, final = 11.2473 3.77235e-10 Force max component initial, final = 9.80707 2.81837e-10 Final line search alpha, max atom move = 1 2.81837e-10 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.741 | 1.741 | 1.741 | 0.0 | 76.45 Neigh | 0.23834 | 0.23834 | 0.23834 | 0.0 | 10.47 Comm | 0.085578 | 0.085578 | 0.085578 | 0.0 | 3.76 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.02 Modify | 0.0016322 | 0.0016322 | 0.0016322 | 0.0 | 0.07 Other | | 0.2103 | | | 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: 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 = 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 : 1899952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899952 -3028.6968 -3028.6968 -4795.528 3710.9204 -5250.6271 -12846.877 -3028.6968 0 1900000 -3028.7353 -3028.7353 -1069.0715 -1394.3879 -977.14348 -835.68316 -3028.7353 0 1900100 -3028.7367 -3028.7367 -8.5186519 2.8402908 -27.938537 -0.45770928 -3028.7367 0 1900200 -3028.7368 -3028.7368 -19.859697 -115.22018 84.875863 -29.23477 -3028.7368 0 1900300 -3028.7368 -3028.7368 0.31240707 -2.4260861 -1.1087517 4.472059 -3028.7368 0 1900400 -3028.7368 -3028.7368 0.093149556 -0.22433025 -0.29363369 0.79741261 -3028.7368 0 1900500 -3028.7368 -3028.7368 0.087121102 0.21229173 0.16037561 -0.11130404 -3028.7368 0 1900600 -3028.7368 -3028.7368 0.29257258 0.11215961 0.097937354 0.66762078 -3028.7368 0 1900700 -3028.7368 -3028.7368 0.021113116 -0.021905719 -0.01165958 0.096904648 -3028.7368 0 1900800 -3028.7368 -3028.7368 0.0065210189 0.0049460834 0.017771704 -0.003154731 -3028.7368 0 1900870 -3028.7368 -3028.7368 0.0022378734 -0.0013623662 0.0072711886 0.00080479792 -3028.7368 0 Loop time of 2.36152 on 1 procs for 918 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.6968078 -3028.73676431 -3028.73676431 Force two-norm initial, final = 14.1601 7.18315e-06 Force max component initial, final = 12.1841 6.89499e-06 Final line search alpha, max atom move = 1 6.89499e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8214 | 1.8214 | 1.8214 | 0.0 | 77.13 Neigh | 0.2157 | 0.2157 | 0.2157 | 0.0 | 9.13 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 4.68 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.05 Other | | 0.2126 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900870 -3029.7426 -3029.7426 -5446.6993 4730.0677 -6510.8241 -14559.341 -3029.7426 0 1900900 -3029.79 -3029.79 379.09507 -2368.1678 392.59224 3112.8608 -3029.79 0 1901000 -3029.7937 -3029.7937 34.823677 437.22813 -151.82712 -180.92998 -3029.7937 0 1901100 -3029.7937 -3029.7937 -13.772824 100.40308 -139.21238 -2.5091768 -3029.7937 0 1901200 -3029.7937 -3029.7937 -1.4104082 -2.010197 -1.2562399 -0.96478762 -3029.7937 0 1901300 -3029.7937 -3029.7937 0.34862432 0.76452245 2.0305974 -1.7492469 -3029.7937 0 1901400 -3029.7937 -3029.7937 -0.89576924 -2.4746007 -1.3202593 1.1075523 -3029.7937 0 1901461 -3029.7937 -3029.7937 0.34094552 -0.27200738 0.048277677 1.2465663 -3029.7937 0 Loop time of 1.23424 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 = -3029.74259421 -3029.79369607 -3029.79369607 Force two-norm initial, final = 16.3572 0.0012714 Force max component initial, final = 13.8053 0.00118207 Final line search alpha, max atom move = 1 0.00118207 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86171 | 0.86171 | 0.86171 | 0.0 | 69.82 Neigh | 0.20896 | 0.20896 | 0.20896 | 0.0 | 16.93 Comm | 0.047615 | 0.047615 | 0.047615 | 0.0 | 3.86 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.06 Other | | 0.115 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 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 -3030.7884 -3030.7884 -5361.2309 5822.4132 -7631.3465 -14274.759 -3030.7884 0 1901500 -3030.8352 -3030.8352 790.61338 -470.70596 905.79322 1936.7529 -3030.8352 0 1901600 -3030.8383 -3030.8383 -224.84213 -49.473447 -448.18057 -176.87237 -3030.8383 0 1901700 -3030.8385 -3030.8385 2.7857235 0.98925904 24.717577 -17.349665 -3030.8385 0 1901800 -3030.8385 -3030.8385 -3.4342228 27.357367 -29.303237 -8.3567977 -3030.8385 0 1901900 -3030.8385 -3030.8385 -20.799713 -29.631602 -8.0155467 -24.751992 -3030.8385 0 1901995 -3030.8385 -3030.8385 -0.23438235 -0.18691988 0.2517149 -0.76794207 -3030.8385 0 Loop time of 1.53633 on 1 procs for 534 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 = -3030.7883896 -3030.83848571 -3030.83848571 Force two-norm initial, final = 16.8576 0.000847925 Force max component initial, final = 13.5323 0.000728043 Final line search alpha, max atom move = 1 0.000728043 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95878 | 0.95878 | 0.95878 | 0.0 | 62.41 Neigh | 0.38991 | 0.38991 | 0.38991 | 0.0 | 25.38 Comm | 0.047453 | 0.047453 | 0.047453 | 0.0 | 3.09 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.04 Other | | 0.1393 | | | 9.07 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: 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 = 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 : 1901995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901995 -3031.6302 -3031.6302 -4148.4393 7072.6647 -8425.957 -11092.025 -3031.6302 0 1902000 -3031.6515 -3031.6515 -2708.6711 423.88586 -8500.5856 -49.313511 -3031.6515 0 1902100 -3031.6621 -3031.6621 38.364088 -93.93533 84.020744 125.00685 -3031.6621 0 1902200 -3031.6623 -3031.6623 -57.093105 -85.376061 -31.074802 -54.828451 -3031.6623 0 1902300 -3031.6623 -3031.6623 -5.5598296 -11.87864 -3.8093703 -0.99147841 -3031.6623 0 1902400 -3031.6623 -3031.6623 -14.903996 -22.1714 -10.729771 -11.810816 -3031.6623 0 1902500 -3031.6623 -3031.6623 -0.22965323 0.34811134 -0.42968692 -0.60738413 -3031.6623 0 Loop time of 1.05882 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.6302404 -3031.66229851 -3031.66229851 Force two-norm initial, final = 15.1915 0.00084562 Force max component initial, final = 10.5127 0.000575694 Final line search alpha, max atom move = 1 0.000575694 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70472 | 0.70472 | 0.70472 | 0.0 | 66.56 Neigh | 0.21553 | 0.21553 | 0.21553 | 0.0 | 20.36 Comm | 0.044776 | 0.044776 | 0.044776 | 0.0 | 4.23 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.0929 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1902500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902500 -3031.992 -3031.992 -1692.162 8233.5863 -8679.768 -4630.3044 -3031.992 0 1902600 -3031.9993 -3031.9993 11.699917 -86.936135 66.977223 55.058662 -3031.9993 0 1902700 -3031.9993 -3031.9993 2.0004993 -0.078155386 -5.9707293 12.050383 -3031.9993 0 1902800 -3031.9993 -3031.9993 -0.97158656 -1.0918988 -3.3762611 1.5534002 -3031.9993 0 1902900 -3031.9993 -3031.9993 -1.132743 -3.6634531 0.67934093 -0.41411678 -3031.9993 0 1903000 -3031.9993 -3031.9993 -0.23571651 -0.13289048 -0.25674893 -0.31751012 -3031.9993 0 1903100 -3031.9993 -3031.9993 0.30704863 0.86493738 0.14522569 -0.089017168 -3031.9993 0 1903200 -3031.9993 -3031.9993 0.0066930346 0.0041467397 0.0089607416 0.0069716224 -3031.9993 0 1903300 -3031.9993 -3031.9993 7.1693617e-05 3.8541121e-05 7.7344924e-05 9.9194806e-05 -3031.9993 0 1903372 -3031.9993 -3031.9993 2.5039855e-06 -3.5293867e-06 -1.2105573e-05 2.3146916e-05 -3031.9993 0 Loop time of 1.56764 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.99200221 -3031.99932191 -3031.99932191 Force two-norm initial, final = 12.24 2.52164e-08 Force max component initial, final = 8.22507 2.19349e-08 Final line search alpha, max atom move = 1 2.19349e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1937 | 1.1937 | 1.1937 | 0.0 | 76.14 Neigh | 0.16241 | 0.16241 | 0.16241 | 0.0 | 10.36 Comm | 0.059991 | 0.059991 | 0.059991 | 0.0 | 3.83 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.07 Other | | 0.1502 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 150 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903372 -3031.5932 -3031.5932 2110.8613 8949.7462 -8205.6488 5588.4865 -3031.5932 0 1903400 -3031.6017 -3031.6017 -315.47323 -475.11511 -146.12452 -325.18006 -3031.6017 0 1903500 -3031.6025 -3031.6025 1.5478938 -1.9498195 -8.3010884 14.894589 -3031.6025 0 1903600 -3031.6025 -3031.6025 4.1257206 3.0590449 3.6175057 5.7006112 -3031.6025 0 1903700 -3031.6025 -3031.6025 -11.065848 -0.74068947 -17.032381 -15.424472 -3031.6025 0 1903800 -3031.6025 -3031.6025 -0.36677277 -0.47702719 -0.12413867 -0.49915243 -3031.6025 0 1903900 -3031.6025 -3031.6025 -0.001295704 -0.00046433967 -0.00054982886 -0.0028729434 -3031.6025 0 1903981 -3031.6025 -3031.6025 -5.6866617e-05 4.2445784e-05 4.5168666e-06 -0.0002175625 -3031.6025 0 Loop time of 1.18372 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.59321752 -3031.60248391 -3031.60248391 Force two-norm initial, final = 12.7825 5.83806e-07 Force max component initial, final = 8.48034 2.06146e-07 Final line search alpha, max atom move = 1 2.06146e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8566 | 0.8566 | 0.8566 | 0.0 | 72.37 Neigh | 0.1696 | 0.1696 | 0.1696 | 0.0 | 14.33 Comm | 0.046752 | 0.046752 | 0.046752 | 0.0 | 3.95 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1099 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903981 -3030.297 -3030.297 6757.4605 8932.7834 -6948.7144 18288.313 -3030.297 0 1904000 -3030.3624 -3030.3624 981.31967 1910.5276 311.00732 722.4241 -3030.3624 0 1904100 -3030.3717 -3030.3717 -1485.6724 -1307.1123 -1897.8875 -1252.0175 -3030.3717 0 1904200 -3030.3721 -3030.3721 0.54390994 8.9059673 7.5972691 -14.871507 -3030.3721 0 1904300 -3030.3721 -3030.3721 28.525348 3.2909828 28.704869 53.580193 -3030.3721 0 1904400 -3030.3721 -3030.3721 1.8037119 1.7569419 1.8675665 1.7866273 -3030.3721 0 1904500 -3030.3721 -3030.3721 -0.12032086 -0.10606977 -0.19069006 -0.064202754 -3030.3721 0 1904600 -3030.3721 -3030.3721 -0.07096025 0.11517089 -0.23461559 -0.093436058 -3030.3721 0 1904700 -3030.3721 -3030.3721 0.010913007 0.029215651 -0.0025563924 0.0060797609 -3030.3721 0 1904800 -3030.3721 -3030.3721 -8.342811e-07 -9.8517116e-07 -6.6341222e-07 -8.5425993e-07 -3030.3721 0 1904890 -3030.3721 -3030.3721 -2.7531537e-08 2.6234334e-08 -3.3622245e-08 -7.5206702e-08 -3030.3721 0 Loop time of 1.83476 on 1 procs for 909 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.29695683 -3030.37208089 -3030.37208089 Force two-norm initial, final = 21.1452 8.83349e-11 Force max component initial, final = 17.3305 7.12621e-11 Final line search alpha, max atom move = 1 7.12621e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3055 | 1.3055 | 1.3055 | 0.0 | 71.16 Neigh | 0.28477 | 0.28477 | 0.28477 | 0.0 | 15.52 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 3.98 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.07 Other | | 0.1698 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1904890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904890 -3028.2324 -3028.2324 11170.117 7899.8756 -5227.5567 30838.034 -3028.2324 0 1904900 -3028.3889 -3028.3889 5117.1177 4017.5896 6184.1507 5149.6129 -3028.3889 0 1905000 -3028.4267 -3028.4267 45.107663 406.97515 -15.086587 -256.56558 -3028.4267 0 1905100 -3028.4274 -3028.4274 -7.2302157 10.080961 53.426549 -85.198157 -3028.4274 0 1905200 -3028.4274 -3028.4274 -7.5423531 -8.2884389 -13.035687 -1.3029329 -3028.4274 0 1905300 -3028.4274 -3028.4274 4.8680087 1.5041053 7.6666555 5.4332655 -3028.4274 0 1905400 -3028.4274 -3028.4274 -0.59659902 -0.94956513 -0.64804913 -0.1921828 -3028.4274 0 1905500 -3028.4274 -3028.4274 -0.083551147 0.048899188 0.094026825 -0.39357945 -3028.4274 0 1905600 -3028.4274 -3028.4274 -0.13445661 -0.13512704 -0.11317475 -0.15506804 -3028.4274 0 1905624 -3028.4274 -3028.4274 -0.0075034778 -0.010428815 -0.0056590678 -0.0064225508 -3028.4274 0 Loop time of 1.57867 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.23236687 -3028.42739075 -3028.42739075 Force two-norm initial, final = 31.9768 1.42603e-05 Force max component initial, final = 29.2303 9.88906e-06 Final line search alpha, max atom move = 1 9.88906e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 65.91 Neigh | 0.33779 | 0.33779 | 0.33779 | 0.0 | 21.40 Comm | 0.065075 | 0.065075 | 0.065075 | 0.0 | 4.12 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.06 Other | | 0.134 | | | 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 = 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 : 1905624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905624 -3025.7317 -3025.7317 14093.953 5986.6354 -3551.6867 39846.911 -3025.7317 0 1905700 -3026.032 -3026.032 -555.71057 -768.25043 -1079.9883 181.10699 -3026.032 0 1905800 -3026.0395 -3026.0395 -52.915662 -26.017101 -147.62329 14.893409 -3026.0395 0 1905900 -3026.0396 -3026.0396 16.673787 -5.5610838 23.436719 32.145727 -3026.0396 0 1906000 -3026.0396 -3026.0396 0.88692495 3.6277274 -1.7788838 0.81193129 -3026.0396 0 1906100 -3026.0396 -3026.0396 -0.054030391 1.8265645 -0.50932408 -1.4793316 -3026.0396 0 1906200 -3026.0396 -3026.0396 -0.003854362 -0.031177362 -0.01865777 0.038272046 -3026.0396 0 1906300 -3026.0396 -3026.0396 -0.00025499486 0.00019337727 0.0013394964 -0.0022978582 -3026.0396 0 1906400 -3026.0396 -3026.0396 7.5919796e-08 3.6213576e-06 -2.5871814e-06 -8.0641685e-07 -3026.0396 0 1906500 -3026.0396 -3026.0396 -7.0443271e-07 -7.7120883e-08 -1.0081706e-06 -1.0280066e-06 -3026.0396 0 1906532 -3026.0396 -3026.0396 2.4007839e-08 6.5607579e-08 9.4189392e-08 -8.7773455e-08 -3026.0396 0 Loop time of 1.8202 on 1 procs for 908 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 = -3025.73165315 -3026.03960598 -3026.03960598 Force two-norm initial, final = 40.1753 1.64928e-10 Force max component initial, final = 37.7854 8.93697e-11 Final line search alpha, max atom move = 1 8.93697e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3314 | 1.3314 | 1.3314 | 0.0 | 73.15 Neigh | 0.224 | 0.224 | 0.224 | 0.0 | 12.31 Comm | 0.084758 | 0.084758 | 0.084758 | 0.0 | 4.66 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.07 Other | | 0.1784 | | | 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: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906532 -3023.1285 -3023.1285 15329.219 3925.9571 -2177.4946 44239.193 -3023.1285 0 1906600 -3023.4881 -3023.4881 -1937.4041 -2179.8957 -1882.8199 -1749.4967 -3023.4881 0 1906700 -3023.493 -3023.493 45.618812 12.305607 77.739161 46.811668 -3023.493 0 1906800 -3023.4931 -3023.4931 -10.572046 -18.684578 9.4690197 -22.500579 -3023.4931 0 1906900 -3023.4932 -3023.4932 -3.2686077 -2.2160054 -4.9319678 -2.6578499 -3023.4932 0 1907000 -3023.4932 -3023.4932 -2.92262 -5.2367275 -2.6838355 -0.84729702 -3023.4932 0 1907100 -3023.4932 -3023.4932 1.1851637 3.5489097 0.85415579 -0.84757434 -3023.4932 0 1907200 -3023.4932 -3023.4932 0.35011884 0.39336855 0.5583401 0.098647886 -3023.4932 0 1907203 -3023.4932 -3023.4932 -0.5663385 -1.2293983 -0.088580265 -0.38103696 -3023.4932 0 Loop time of 1.73323 on 1 procs for 671 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 = -3023.12846091 -3023.49315525 -3023.49315525 Force two-norm initial, final = 44.1761 0.0013338 Force max component initial, final = 41.9734 0.00116727 Final line search alpha, max atom move = 1 0.00116727 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 65.63 Neigh | 0.39558 | 0.39558 | 0.39558 | 0.0 | 22.82 Comm | 0.064005 | 0.064005 | 0.064005 | 0.0 | 3.69 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.06 Other | | 0.1349 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 273 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907203 -3020.6378 -3020.6378 15087.452 1753.9776 -1216.2257 44724.604 -3020.6378 0 1907300 -3021.0014 -3021.0014 55.082601 -84.487541 -53.691813 303.42716 -3021.0014 0 1907400 -3021.0029 -3021.0029 -17.003858 -112.76089 -20.075843 81.825158 -3021.0029 0 1907500 -3021.003 -3021.003 -10.72314 -4.2644462 -32.466552 4.5615784 -3021.003 0 1907600 -3021.003 -3021.003 4.0265137 3.7547347 10.29966 -1.9748535 -3021.003 0 1907700 -3021.003 -3021.003 -4.636222 -8.3916116 -2.2852945 -3.2317598 -3021.003 0 1907800 -3021.003 -3021.003 -0.34880352 0.020111775 -1.1413969 0.074874576 -3021.003 0 1907900 -3021.003 -3021.003 -0.53225543 1.5289215 0.41441715 -3.540105 -3021.003 0 1908000 -3021.003 -3021.003 -0.066821318 -0.099795357 0.015978182 -0.11664678 -3021.003 0 1908090 -3021.003 -3021.003 -0.023804278 -0.027304129 -0.033601505 -0.010507199 -3021.003 0 Loop time of 2.41899 on 1 procs for 887 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 = -3020.63781611 -3021.00303054 -3021.00303054 Force two-norm initial, final = 44.4667 5.52161e-05 Force max component initial, final = 42.4598 3.19188e-05 Final line search alpha, max atom move = 1 3.19188e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7513 | 1.7513 | 1.7513 | 0.0 | 72.40 Neigh | 0.40169 | 0.40169 | 0.40169 | 0.0 | 16.61 Comm | 0.082716 | 0.082716 | 0.082716 | 0.0 | 3.42 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.05 Other | | 0.1818 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1908090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908090 -3018.3718 -3018.3718 14010.656 157.51595 -615.64697 42490.098 -3018.3718 0 1908100 -3018.635 -3018.635 299.65798 -160.00982 -3704.1847 4763.1684 -3018.635 0 1908200 -3018.6959 -3018.6959 1064.0278 827.18528 1123.8563 1241.0417 -3018.6959 0 1908300 -3018.6965 -3018.6965 -49.98554 -86.986759 -40.79424 -22.17562 -3018.6965 0 1908400 -3018.6965 -3018.6965 3.2913697 6.1378167 -0.03624356 3.7725361 -3018.6965 0 1908500 -3018.6965 -3018.6965 6.3226286 9.2451774 -5.2130374 14.935746 -3018.6965 0 1908600 -3018.6965 -3018.6965 -2.1461238 -1.6840695 -3.6537447 -1.1005573 -3018.6965 0 1908700 -3018.6965 -3018.6965 0.040503606 -0.32702335 0.17469116 0.27384302 -3018.6965 0 1908800 -3018.6965 -3018.6965 0.088492071 0.1107893 0.17318581 -0.0184989 -3018.6965 0 1908900 -3018.6965 -3018.6965 0.00063942323 0.00063509313 0.00060385565 0.00067932091 -3018.6965 0 1909000 -3018.6965 -3018.6965 1.04474e-06 7.9972886e-07 1.2160626e-06 1.1184284e-06 -3018.6965 0 1909060 -3018.6965 -3018.6965 -6.5017606e-08 6.3462761e-08 -2.3101448e-07 -2.7501099e-08 -3018.6965 0 Loop time of 2.0796 on 1 procs for 970 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 = -3018.37182799 -3018.69652348 -3018.69652348 Force two-norm initial, final = 42.177 2.78373e-10 Force max component initial, final = 40.3642 2.19577e-10 Final line search alpha, max atom move = 1 2.19577e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4777 | 1.4777 | 1.4777 | 0.0 | 71.05 Neigh | 0.33243 | 0.33243 | 0.33243 | 0.0 | 15.99 Comm | 0.085544 | 0.085544 | 0.085544 | 0.0 | 4.11 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.06 Other | | 0.1825 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1909060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909060 -3016.367 -3016.367 12692.526 -618.21964 -249.47218 38945.27 -3016.367 0 1909100 -3016.6232 -3016.6232 -2634.3525 -1606.425 -3090.1817 -3206.4509 -3016.6232 0 1909200 -3016.6367 -3016.6367 -89.156268 12.448626 -861.68982 581.77239 -3016.6367 0 1909300 -3016.6372 -3016.6372 11.912762 -15.524773 13.75866 37.5044 -3016.6372 0 1909400 -3016.6372 -3016.6372 -13.134531 -26.694612 7.4665602 -20.17554 -3016.6372 0 1909500 -3016.6372 -3016.6372 -2.8715362 1.6462575 -13.422651 3.1617848 -3016.6372 0 1909600 -3016.6372 -3016.6372 1.7799528 0.44983025 10.9694 -6.0793714 -3016.6372 0 1909700 -3016.6372 -3016.6372 0.52554109 -0.039269207 1.3503436 0.26554888 -3016.6372 0 1909800 -3016.6372 -3016.6372 0.41579039 1.4190743 0.5480605 -0.71976358 -3016.6372 0 1909852 -3016.6372 -3016.6372 -0.011082178 0.04013345 0.014667665 -0.088047649 -3016.6372 0 Loop time of 1.80728 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 = -3016.36698571 -3016.63722692 -3016.63722692 Force two-norm initial, final = 38.621 0.000152773 Force max component initial, final = 37.0194 8.36917e-05 Final line search alpha, max atom move = 1 8.36917e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 61.81 Neigh | 0.48876 | 0.48876 | 0.48876 | 0.0 | 27.04 Comm | 0.069957 | 0.069957 | 0.069957 | 0.0 | 3.87 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.06 Other | | 0.1302 | | | 7.20 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: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 390 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 : 1909852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909852 -3014.6376 -3014.6376 11177.774 -1082.7345 -44.310143 34660.368 -3014.6376 0 1909900 -3014.844 -3014.844 48.280226 -554.67616 87.475878 612.04096 -3014.844 0 1910000 -3014.8499 -3014.8499 144.8507 -67.049194 317.86976 183.73155 -3014.8499 0 1910100 -3014.85 -3014.85 101.7649 186.01971 -26.708458 145.98345 -3014.85 0 1910200 -3014.85 -3014.85 -4.2181732 3.5217843 -9.6530982 -6.5232056 -3014.85 0 1910300 -3014.85 -3014.85 2.906585 7.1048512 -2.2592467 3.8741505 -3014.85 0 1910400 -3014.85 -3014.85 0.24383764 0.19164233 1.7705519 -1.2306813 -3014.85 0 1910500 -3014.85 -3014.85 -0.016631918 -0.015328881 -0.029889064 -0.0046778077 -3014.85 0 1910600 -3014.85 -3014.85 -5.3695282e-05 3.9185098e-08 0.00031673408 -0.00047785911 -3014.85 0 1910700 -3014.85 -3014.85 3.4443743e-07 1.0029933e-06 -3.0549109e-08 6.0868112e-08 -3014.85 0 1910719 -3014.85 -3014.85 8.3401539e-08 9.8471397e-08 8.4177142e-08 6.7556077e-08 -3014.85 0 Loop time of 1.78388 on 1 procs for 867 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 = -3014.63763484 -3014.84997917 -3014.84997917 Force two-norm initial, final = 34.3451 1.69123e-10 Force max component initial, final = 32.9657 9.37128e-11 Final line search alpha, max atom move = 1 9.37128e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 69.00 Neigh | 0.27637 | 0.27637 | 0.27637 | 0.0 | 15.49 Comm | 0.061737 | 0.061737 | 0.061737 | 0.0 | 3.46 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.06 Other | | 0.2135 | | | 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 235 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910719 -3013.1758 -3013.1758 9349.0823 -1536.2008 11.578839 29571.869 -3013.1758 0 1910800 -3013.3317 -3013.3317 16.302785 -213.42249 312.87247 -50.541627 -3013.3317 0 1910900 -3013.3329 -3013.3329 -25.859841 37.856888 -95.721481 -19.71493 -3013.3329 0 1911000 -3013.333 -3013.333 2.2637351 -9.4805272 -2.1714302 18.443163 -3013.333 0 1911100 -3013.333 -3013.333 11.570853 6.8703021 31.423498 -3.5812413 -3013.333 0 1911200 -3013.333 -3013.333 -0.80023696 -1.7748491 -0.34912886 -0.27673292 -3013.333 0 1911300 -3013.333 -3013.333 -0.81037526 -1.4372865 -0.13561705 -0.8582222 -3013.333 0 1911382 -3013.333 -3013.333 0.0036043155 0.0087152495 0.0064029385 -0.0043052416 -3013.333 0 Loop time of 1.31451 on 1 procs for 663 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 = -3013.17578469 -3013.33296012 -3013.33296012 Force two-norm initial, final = 29.3255 3.09766e-05 Force max component initial, final = 28.1409 8.29783e-06 Final line search alpha, max atom move = 1 8.29783e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90257 | 0.90257 | 0.90257 | 0.0 | 68.66 Neigh | 0.25448 | 0.25448 | 0.25448 | 0.0 | 19.36 Comm | 0.051526 | 0.051526 | 0.051526 | 0.0 | 3.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.105 | | | 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: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 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 : 1911382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911382 -3011.9644 -3011.9644 7676.9146 -1694.4826 45.895389 24679.331 -3011.9644 0 1911400 -3012.0596 -3012.0596 -1885.1995 -2981.4577 -2302.8578 -371.28306 -3012.0596 0 1911500 -3012.0749 -3012.0749 -142.02238 86.982756 -106.65212 -406.39778 -3012.0749 0 1911600 -3012.0752 -3012.0752 -12.453008 -22.632717 -18.414003 3.6876976 -3012.0752 0 1911700 -3012.0753 -3012.0753 -24.070827 -51.301804 -16.816055 -4.0946207 -3012.0753 0 1911800 -3012.0753 -3012.0753 -2.9397006 -12.157648 -6.286657 9.6252034 -3012.0753 0 1911900 -3012.0753 -3012.0753 -2.4643431 -2.818543 -4.4803166 -0.094169733 -3012.0753 0 1912000 -3012.0753 -3012.0753 0.17407317 -0.097215274 0.057857493 0.56157729 -3012.0753 0 1912100 -3012.0753 -3012.0753 -0.0021902444 -0.0041999206 0.010976177 -0.01334699 -3012.0753 0 1912150 -3012.0753 -3012.0753 -0.022621237 0.029674166 -0.069003186 -0.028534693 -3012.0753 0 Loop time of 1.54415 on 1 procs for 768 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 = -3011.96444211 -3012.07526894 -3012.07526894 Force two-norm initial, final = 24.4882 7.71444e-05 Force max component initial, final = 23.496 6.5718e-05 Final line search alpha, max atom move = 1 6.5718e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 69.57 Neigh | 0.25697 | 0.25697 | 0.25697 | 0.0 | 16.64 Comm | 0.068552 | 0.068552 | 0.068552 | 0.0 | 4.44 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.07 Other | | 0.1432 | | | 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: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912150 -3010.9911 -3010.9911 6106.6158 -1666.1415 94.718668 19891.27 -3010.9911 0 1912200 -3011.0612 -3011.0612 13.819458 -675.84922 542.41847 174.88913 -3011.0612 0 1912300 -3011.064 -3011.064 39.800581 89.758369 -21.434991 51.078364 -3011.064 0 1912400 -3011.064 -3011.064 2.9546766 8.3511922 3.8826316 -3.3697941 -3011.064 0 1912500 -3011.064 -3011.064 -6.5651608 -0.62334134 -7.8244522 -11.247689 -3011.064 0 1912600 -3011.064 -3011.064 -3.0547816 2.9373613 -8.4137277 -3.6879783 -3011.064 0 1912700 -3011.064 -3011.064 0.48067841 0.51700195 0.31965825 0.60537502 -3011.064 0 1912800 -3011.064 -3011.064 0.012936255 0.025153261 0.0049954536 0.0086600515 -3011.064 0 1912900 -3011.064 -3011.064 3.57459e-06 0.00062259734 -0.00066693876 5.5065194e-05 -3011.064 0 1912932 -3011.064 -3011.064 4.1630883e-08 -3.9066169e-08 3.7256074e-08 1.2670274e-07 -3011.064 0 Loop time of 1.59552 on 1 procs for 782 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 = -3010.99106199 -3011.06401289 -3011.06401289 Force two-norm initial, final = 19.7542 2.66509e-10 Force max component initial, final = 18.9451 1.20676e-10 Final line search alpha, max atom move = 1 1.20676e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1161 | 1.1161 | 1.1161 | 0.0 | 69.95 Neigh | 0.28656 | 0.28656 | 0.28656 | 0.0 | 17.96 Comm | 0.056845 | 0.056845 | 0.056845 | 0.0 | 3.56 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.07 Other | | 0.1348 | | | 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: 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 = 230 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912932 -3010.2421 -3010.2421 4802.1314 -1189.3879 213.28361 15382.499 -3010.2421 0 1913000 -3010.2853 -3010.2853 74.779985 -3.540936 43.931883 183.94901 -3010.2853 0 1913100 -3010.2862 -3010.2862 18.67507 -18.113061 54.491947 19.646325 -3010.2862 0 1913200 -3010.2862 -3010.2862 -1.0744404 -1.9425266 -2.148474 0.86767922 -3010.2862 0 1913300 -3010.2862 -3010.2862 0.9698708 1.2575927 0.95248726 0.69953242 -3010.2862 0 1913379 -3010.2862 -3010.2862 0.11853696 0.67313605 -0.65148821 0.33396305 -3010.2862 0 Loop time of 0.96837 on 1 procs for 447 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 = -3010.24214436 -3010.28623265 -3010.28623265 Force two-norm initial, final = 15.2635 0.00117908 Force max component initial, final = 14.6555 0.000641503 Final line search alpha, max atom move = 1 0.000641503 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59418 | 0.59418 | 0.59418 | 0.0 | 61.36 Neigh | 0.25772 | 0.25772 | 0.25772 | 0.0 | 26.61 Comm | 0.034427 | 0.034427 | 0.034427 | 0.0 | 3.56 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.05 Other | | 0.08146 | | | 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: 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 = 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 : 1913379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913379 -3009.707 -3009.707 3293.8343 -978.96123 22.849992 10837.614 -3009.707 0 1913400 -3009.7272 -3009.7272 -529.76724 -447.64364 -776.97171 -364.68637 -3009.7272 0 1913500 -3009.7295 -3009.7295 -130.13145 -139.79029 -170.89932 -79.704739 -3009.7295 0 1913600 -3009.7295 -3009.7295 -21.079666 -15.965833 -60.011982 12.738818 -3009.7295 0 1913700 -3009.7295 -3009.7295 0.44016082 2.363817 0.041178779 -1.0845133 -3009.7295 0 1913800 -3009.7295 -3009.7295 0.42916011 0.61658762 -0.0013788164 0.67227151 -3009.7295 0 1913900 -3009.7295 -3009.7295 0.035118972 -0.065651942 -0.015037489 0.18604635 -3009.7295 0 1914000 -3009.7295 -3009.7295 0.040033148 -0.19840282 0.1798555 0.13864676 -3009.7295 0 1914100 -3009.7295 -3009.7295 -0.00071986404 -0.026468375 -0.0065548451 0.030863628 -3009.7295 0 1914146 -3009.7295 -3009.7295 0.0026248378 -0.020264996 0.020458264 0.0076812458 -3009.7295 0 Loop time of 1.30268 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.70698048 -3009.72951348 -3009.72951348 Force two-norm initial, final = 10.7689 2.89753e-05 Force max component initial, final = 10.3281 1.94997e-05 Final line search alpha, max atom move = 1 1.94997e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9701 | 0.9701 | 0.9701 | 0.0 | 74.47 Neigh | 0.16372 | 0.16372 | 0.16372 | 0.0 | 12.57 Comm | 0.050067 | 0.050067 | 0.050067 | 0.0 | 3.84 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.07 Other | | 0.1176 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1914146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914146 -3009.3791 -3009.3791 1927.0173 -693.73039 -76.984773 6551.767 -3009.3791 0 1914200 -3009.3873 -3009.3873 14.088583 40.50886 -76.309252 78.066139 -3009.3873 0 1914300 -3009.3875 -3009.3875 -5.4725092 -21.684884 -10.259023 15.526379 -3009.3875 0 1914400 -3009.3875 -3009.3875 -3.1764093 -1.0956869 -2.6180125 -5.8155286 -3009.3875 0 1914500 -3009.3875 -3009.3875 2.5366007 1.116039 2.5689527 3.9248105 -3009.3875 0 1914600 -3009.3875 -3009.3875 -0.13602507 -0.14911676 -0.16605329 -0.092905165 -3009.3875 0 1914700 -3009.3875 -3009.3875 -0.04481886 -0.0064565242 -0.069299284 -0.058700771 -3009.3875 0 1914800 -3009.3875 -3009.3875 -0.00086784141 -0.00030155105 -0.0018910427 -0.00041093051 -3009.3875 0 1914882 -3009.3875 -3009.3875 -1.1833232e-06 -1.4398975e-06 -1.0526632e-06 -1.057409e-06 -3009.3875 0 Loop time of 1.4168 on 1 procs for 736 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 = -3009.3790605 -3009.38754045 -3009.38754045 Force two-norm initial, final = 6.52376 2.56115e-09 Force max component initial, final = 6.24491 1.37262e-09 Final line search alpha, max atom move = 1 1.37262e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1208 | 1.1208 | 1.1208 | 0.0 | 79.11 Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 9.51 Comm | 0.047127 | 0.047127 | 0.047127 | 0.0 | 3.33 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.1131 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59648 ave 59648 max 59648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59648 Ave neighs/atom = 514.207 Neighbor list builds = 132 Dangerous builds = 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 : 1914882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914882 -3009.2526 -3009.2526 848.74361 -56.692265 -40.189146 2643.1122 -3009.2526 0 1914900 -3009.2537 -3009.2537 -758.89039 -619.53053 -659.63293 -997.50771 -3009.2537 0 1915000 -3009.2539 -3009.2539 1.8803585 2.5272136 1.0741923 2.0396696 -3009.2539 0 1915100 -3009.2539 -3009.2539 -0.14504057 2.1251228 -7.157959 4.5977145 -3009.2539 0 1915200 -3009.2539 -3009.2539 -0.32012717 1.4949372 -0.65935658 -1.7959621 -3009.2539 0 1915205 -3009.2539 -3009.2539 -0.4007437 -0.39006355 -0.48210477 -0.33006278 -3009.2539 0 Loop time of 0.685558 on 1 procs for 323 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 = -3009.25256753 -3009.25391747 -3009.25391747 Force two-norm initial, final = 2.61324 0.000994335 Force max component initial, final = 2.5196 0.000459597 Final line search alpha, max atom move = 1 0.000459597 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46748 | 0.46748 | 0.46748 | 0.0 | 68.19 Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 17.70 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 3.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.05 Other | | 0.07182 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1915205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915205 -3009.3253 -3009.3253 -419.71262 114.35712 -6.4830111 -1367.012 -3009.3253 0 1915300 -3009.3256 -3009.3256 -74.148448 -88.94249 -38.569462 -94.93339 -3009.3256 0 1915400 -3009.3256 -3009.3256 1.0543979 4.1822828 -4.1429718 3.1238827 -3009.3256 0 1915500 -3009.3256 -3009.3256 0.21067832 0.21573297 0.063838618 0.35246338 -3009.3256 0 1915600 -3009.3256 -3009.3256 -0.041212544 0.0018409311 -0.22957472 0.10409616 -3009.3256 0 1915700 -3009.3256 -3009.3256 -0.00022305546 -0.0002359696 -2.5749539e-06 -0.00043062183 -3009.3256 0 1915800 -3009.3256 -3009.3256 2.361929e-06 8.1181537e-05 -3.2705702e-05 -4.1390048e-05 -3009.3256 0 1915900 -3009.3256 -3009.3256 -7.8609371e-07 -5.9095668e-07 -7.1999235e-07 -1.0473321e-06 -3009.3256 0 1915981 -3009.3256 -3009.3256 9.7331703e-08 9.0514718e-08 1.1409741e-07 8.7382978e-08 -3009.3256 0 Loop time of 1.37404 on 1 procs for 776 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 = -3009.32525547 -3009.32562809 -3009.32562809 Force two-norm initial, final = 1.35634 1.72364e-10 Force max component initial, final = 1.30319 1.08768e-10 Final line search alpha, max atom move = 1 1.08768e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 79.46 Neigh | 0.086584 | 0.086584 | 0.086584 | 0.0 | 6.30 Comm | 0.063334 | 0.063334 | 0.063334 | 0.0 | 4.61 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.1312 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915981 -3009.5969 -3009.5969 -1580.0946 425.88162 -33.838704 -5132.3267 -3009.5969 0 1916000 -3009.6017 -3009.6017 -804.41471 -1433.9225 -321.63328 -657.68838 -3009.6017 0 1916100 -3009.6024 -3009.6024 96.978186 86.211011 29.041482 175.68207 -3009.6024 0 1916200 -3009.6024 -3009.6024 -2.006995 -0.81266092 -1.924575 -3.2837491 -3009.6024 0 1916300 -3009.6024 -3009.6024 2.2329214 3.4890478 2.2073375 1.0023789 -3009.6024 0 1916396 -3009.6024 -3009.6024 -0.046581426 0.027162473 -0.056705822 -0.11020093 -3009.6024 0 Loop time of 0.902725 on 1 procs for 415 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 = -3009.59692601 -3009.60242518 -3009.60242518 Force two-norm initial, final = 5.09971 0.000271845 Force max component initial, final = 4.89261 0.000105053 Final line search alpha, max atom move = 1 0.000105053 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61249 | 0.61249 | 0.61249 | 0.0 | 67.85 Neigh | 0.17647 | 0.17647 | 0.17647 | 0.0 | 19.55 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 5.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.06484 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59632 ave 59632 max 59632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59632 Ave neighs/atom = 514.069 Neighbor list builds = 152 Dangerous builds = 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 : 1916396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916396 -3010.0746 -3010.0746 -2808.6791 734.81105 -94.023612 -9066.8246 -3010.0746 0 1916400 -3010.0839 -3010.0839 3812.2408 5454.9857 7472.8377 -1491.1011 -3010.0839 0 1916500 -3010.0914 -3010.0914 148.7745 305.77861 -509.06499 649.60988 -3010.0914 0 1916600 -3010.0916 -3010.0916 12.510292 44.107117 -28.448958 21.872717 -3010.0916 0 1916700 -3010.0916 -3010.0916 -11.277346 -26.785188 -20.388852 13.342001 -3010.0916 0 1916800 -3010.0916 -3010.0916 -1.145782 0.7646705 -1.5104465 -2.6915699 -3010.0916 0 1916900 -3010.0916 -3010.0916 -0.5834911 -0.74235038 -0.037583702 -0.97053922 -3010.0916 0 1917000 -3010.0916 -3010.0916 0.001377154 0.0030237335 0.0038373809 -0.0027296525 -3010.0916 0 1917056 -3010.0916 -3010.0916 0.00017275301 1.511506e-05 -0.00011659357 0.00061973752 -3010.0916 0 Loop time of 1.32596 on 1 procs for 660 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 = -3010.07462649 -3010.09158239 -3010.09158239 Force two-norm initial, final = 8.99407 8.10793e-07 Force max component initial, final = 8.64253 5.90733e-07 Final line search alpha, max atom move = 1 5.90733e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95254 | 0.95254 | 0.95254 | 0.0 | 71.84 Neigh | 0.21204 | 0.21204 | 0.21204 | 0.0 | 15.99 Comm | 0.045179 | 0.045179 | 0.045179 | 0.0 | 3.41 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.06 Other | | 0.1153 | | | 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: 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 = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917056 -3010.7649 -3010.7649 -3903.1985 1080.51 -122.16562 -12667.94 -3010.7649 0 1917100 -3010.7972 -3010.7972 1101.4399 1471.8675 1584.7172 247.73492 -3010.7972 0 1917200 -3010.7991 -3010.7991 -15.916983 53.030835 69.572402 -170.35419 -3010.7991 0 1917300 -3010.7992 -3010.7992 -1.9081918 -0.36940732 10.699138 -16.054306 -3010.7992 0 1917400 -3010.7992 -3010.7992 -4.4338629 -3.985987 -2.6372061 -6.6783956 -3010.7992 0 1917500 -3010.7992 -3010.7992 -0.13863502 -0.51435712 2.0333412 -1.9348892 -3010.7992 0 1917600 -3010.7992 -3010.7992 -0.18368751 -1.081152 -0.34915803 0.8792475 -3010.7992 0 1917700 -3010.7992 -3010.7992 0.20764938 -0.010946737 0.27737905 0.35651582 -3010.7992 0 1917800 -3010.7992 -3010.7992 -0.001505441 0.0033191939 0.0027206482 -0.010556165 -3010.7992 0 1917900 -3010.7992 -3010.7992 -1.8681009e-05 -4.9718794e-06 -3.0390814e-05 -2.0680332e-05 -3010.7992 0 1918000 -3010.7992 -3010.7992 5.1968178e-09 5.3175629e-07 -3.1599173e-07 -2.0017411e-07 -3010.7992 0 1918025 -3010.7992 -3010.7992 -1.1431564e-07 -1.198824e-08 -2.4521859e-07 -8.5740099e-08 -3010.7992 0 Loop time of 1.95308 on 1 procs for 969 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 = -3010.76488551 -3010.79920102 -3010.79920102 Force two-norm initial, final = 12.5816 3.63033e-10 Force max component initial, final = 12.0731 2.33655e-10 Final line search alpha, max atom move = 1 2.33655e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 70.38 Neigh | 0.32874 | 0.32874 | 0.32874 | 0.0 | 16.83 Comm | 0.075162 | 0.075162 | 0.075162 | 0.0 | 3.85 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.05 Other | | 0.1733 | | | 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: 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 = 234 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918025 -3011.678 -3011.678 -5080.6723 1257.9582 -61.092382 -16438.883 -3011.678 0 1918100 -3011.7349 -3011.7349 -494.15603 -880.85973 381.78707 -983.39542 -3011.7349 0 1918200 -3011.7364 -3011.7364 6.0830144 -1.2530514 32.059377 -12.557283 -3011.7364 0 1918300 -3011.7364 -3011.7364 -4.0223974 -6.2639822 -2.4028742 -3.4003356 -3011.7364 0 1918400 -3011.7364 -3011.7364 -0.17855758 -0.49300554 0.41463411 -0.4573013 -3011.7364 0 1918500 -3011.7364 -3011.7364 0.049194775 0.034121063 0.071509199 0.041954064 -3011.7364 0 1918600 -3011.7364 -3011.7364 0.13408785 0.11284171 0.036797059 0.25262478 -3011.7364 0 1918700 -3011.7364 -3011.7364 0.035937127 0.003562479 0.083164126 0.021084775 -3011.7364 0 1918760 -3011.7364 -3011.7364 0.003071793 -0.0078095686 -0.018078942 0.03510389 -3011.7364 0 Loop time of 1.57966 on 1 procs for 735 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 = -3011.67800149 -3011.7364034 -3011.7364034 Force two-norm initial, final = 16.3108 4.17581e-05 Force max component initial, final = 15.6633 3.34475e-05 Final line search alpha, max atom move = 1 3.34475e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 68.67 Neigh | 0.26683 | 0.26683 | 0.26683 | 0.0 | 16.89 Comm | 0.066157 | 0.066157 | 0.066157 | 0.0 | 4.19 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.05 Other | | 0.1609 | | | 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: 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 = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918760 -3012.8263 -3012.8263 -6318.5406 1274.3196 -109.78695 -20120.154 -3012.8263 0 1918800 -3012.9097 -3012.9097 -1865.4982 -2980.175 -3282.0168 665.69697 -3012.9097 0 1918900 -3012.9154 -3012.9154 -84.924115 93.731964 -57.53706 -290.96725 -3012.9154 0 1919000 -3012.9155 -3012.9155 4.5641831 36.07309 4.6056601 -26.986201 -3012.9155 0 1919100 -3012.9156 -3012.9156 13.222005 5.9419404 20.235165 13.48891 -3012.9156 0 1919200 -3012.9156 -3012.9156 -2.3475907 -0.85706234 3.7292939 -9.9150036 -3012.9156 0 1919300 -3012.9156 -3012.9156 -0.57753997 -2.5809358 3.6548948 -2.806579 -3012.9156 0 1919303 -3012.9156 -3012.9156 -0.0035496704 0.21394435 -0.035325723 -0.18926764 -3012.9156 0 Loop time of 1.92827 on 1 procs for 543 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 = -3012.82630374 -3012.91555608 -3012.91555608 Force two-norm initial, final = 19.9489 0.000686581 Force max component initial, final = 19.165 0.000203704 Final line search alpha, max atom move = 1 0.000203704 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 65.25 Neigh | 0.40573 | 0.40573 | 0.40573 | 0.0 | 21.04 Comm | 0.078003 | 0.078003 | 0.078003 | 0.0 | 4.05 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.04 Other | | 0.1855 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 244 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919303 -3014.2234 -3014.2234 -7436.0344 1334.7173 7.9693745 -23650.79 -3014.2234 0 1919400 -3014.3489 -3014.3489 222.78381 471.646 563.05157 -366.34615 -3014.3489 0 1919500 -3014.3499 -3014.3499 -27.623873 -13.782175 -43.489469 -25.599975 -3014.3499 0 1919600 -3014.3499 -3014.3499 7.0639136 21.806058 17.781491 -18.395808 -3014.3499 0 1919700 -3014.3499 -3014.3499 -2.1210973 -7.1371831 -5.0131893 5.7870804 -3014.3499 0 1919800 -3014.3499 -3014.3499 -0.28649864 -0.34810148 -0.23085148 -0.28054296 -3014.3499 0 1919900 -3014.3499 -3014.3499 -0.11859227 -0.11127544 -0.032295178 -0.21220618 -3014.3499 0 1920000 -3014.3499 -3014.3499 -0.034865376 -0.025326992 -0.074134719 -0.0051344164 -3014.3499 0 1920027 -3014.3499 -3014.3499 0.029661047 0.042644674 0.015252438 0.031086028 -3014.3499 0 Loop time of 2.08388 on 1 procs for 724 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 = -3014.22343527 -3014.34991648 -3014.34991648 Force two-norm initial, final = 23.4494 5.71144e-05 Force max component initial, final = 22.5195 4.05849e-05 Final line search alpha, max atom move = 1 4.05849e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 62.52 Neigh | 0.51692 | 0.51692 | 0.51692 | 0.0 | 24.81 Comm | 0.10636 | 0.10636 | 0.10636 | 0.0 | 5.10 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.04 Other | | 0.1567 | | | 7.52 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: 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 = 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 : 1920027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920027 -3015.8817 -3015.8817 -8650.6037 1113.2473 20.011264 -27085.07 -3015.8817 0 1920100 -3016.0485 -3016.0485 -779.86668 -1086.5116 -4.0223167 -1249.0661 -3016.0485 0 1920200 -3016.0513 -3016.0513 250.14344 279.18485 172.44501 298.80047 -3016.0513 0 1920300 -3016.0513 -3016.0513 -13.564627 -21.229958 17.267236 -36.731159 -3016.0513 0 1920400 -3016.0514 -3016.0514 13.834351 20.351925 12.851166 8.2999619 -3016.0514 0 1920500 -3016.0514 -3016.0514 -7.8720365 -4.5027972 1.7857808 -20.899093 -3016.0514 0 1920600 -3016.0514 -3016.0514 0.052832736 0.38428345 -0.071355012 -0.15443023 -3016.0514 0 1920691 -3016.0514 -3016.0514 -0.0006728366 -0.013390655 0.02238004 -0.011007895 -3016.0514 0 Loop time of 1.43108 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.88170799 -3016.05135819 -3016.05135819 Force two-norm initial, final = 26.846 2.70058e-05 Force max component initial, final = 25.7781 2.12906e-05 Final line search alpha, max atom move = 1 2.12906e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89759 | 0.89759 | 0.89759 | 0.0 | 62.72 Neigh | 0.35257 | 0.35257 | 0.35257 | 0.0 | 24.64 Comm | 0.061582 | 0.061582 | 0.061582 | 0.0 | 4.30 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.1183 | | | 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: 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 = 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 : 1920691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920691 -3017.8061 -3017.8061 -9949.2803 583.54238 105.90193 -30537.285 -3017.8061 0 1920700 -3017.9566 -3017.9566 9462.264 7240.2905 18255.813 2890.6881 -3017.9566 0 1920800 -3018.0237 -3018.0237 -289.74939 -780.49617 33.26682 -122.01881 -3018.0237 0 1920900 -3018.0241 -3018.0241 6.3559418 -22.238397 -24.0016 65.307822 -3018.0241 0 1921000 -3018.0241 -3018.0241 -2.8690299 -9.6221367 -7.1624882 8.1775352 -3018.0241 0 1921100 -3018.0241 -3018.0241 -2.6336366 -4.683322 -0.58684948 -2.6307384 -3018.0241 0 1921200 -3018.0241 -3018.0241 -0.044370925 -0.11582968 -0.0113284 -0.0059546999 -3018.0241 0 1921300 -3018.0241 -3018.0241 0.0072558876 0.0041410986 0.026640876 -0.0090143118 -3018.0241 0 1921400 -3018.0241 -3018.0241 -1.1358881e-05 -4.5530428e-05 -4.9719123e-05 6.1172908e-05 -3018.0241 0 1921500 -3018.0241 -3018.0241 3.420109e-07 2.2844432e-06 -6.0216251e-07 -6.5624801e-07 -3018.0241 0 1921570 -3018.0241 -3018.0241 -2.6943724e-07 -1.2486292e-07 -3.6886262e-09 -6.7976018e-07 -3018.0241 0 Loop time of 2.36633 on 1 procs for 879 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 = -3017.80613491 -3018.02410494 -3018.02410494 Force two-norm initial, final = 30.243 6.96523e-10 Force max component initial, final = 29.0491 6.46647e-10 Final line search alpha, max atom move = 1 6.46647e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 66.86 Neigh | 0.47035 | 0.47035 | 0.47035 | 0.0 | 19.88 Comm | 0.068968 | 0.068968 | 0.068968 | 0.0 | 2.91 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.05 Other | | 0.2436 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 242 Dangerous builds = 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 : 1921570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921570 -3019.9903 -3019.9903 -10933.423 -117.03818 296.43516 -32979.666 -3019.9903 0 1921600 -3020.2337 -3020.2337 651.94684 936.3301 -13.250359 1032.7608 -3020.2337 0 1921700 -3020.2529 -3020.2529 103.04987 795.45504 760.8708 -1247.1762 -3020.2529 0 1921800 -3020.2538 -3020.2538 10.310435 13.51183 12.817172 4.6023034 -3020.2538 0 1921900 -3020.2538 -3020.2538 4.8068702 0.37146452 -9.7869811 23.836127 -3020.2538 0 1922000 -3020.2538 -3020.2538 -7.988869 -32.746186 -13.902271 22.68185 -3020.2538 0 1922100 -3020.2538 -3020.2538 2.0485908 1.3962394 4.2560201 0.49351284 -3020.2538 0 1922200 -3020.2538 -3020.2538 0.22852828 0.28838653 0.22459435 0.17260395 -3020.2538 0 1922300 -3020.2538 -3020.2538 -0.001832432 0.014878157 0.0021603694 -0.022535823 -3020.2538 0 1922400 -3020.2538 -3020.2538 -2.8279022e-06 1.7302518e-05 1.8398471e-05 -4.4184696e-05 -3020.2538 0 1922482 -3020.2538 -3020.2538 -6.2619182e-06 -4.5376377e-06 -8.3647201e-06 -5.8833969e-06 -3020.2538 0 Loop time of 1.7564 on 1 procs for 912 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 = -3019.99031452 -3020.25381846 -3020.25381846 Force two-norm initial, final = 32.695 1.06817e-08 Force max component initial, final = 31.3546 7.94822e-09 Final line search alpha, max atom move = 1 7.94822e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1999 | 1.1999 | 1.1999 | 0.0 | 68.32 Neigh | 0.32032 | 0.32032 | 0.32032 | 0.0 | 18.24 Comm | 0.074772 | 0.074772 | 0.074772 | 0.0 | 4.26 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.07 Other | | 0.1599 | | | 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: 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 = 288 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 : 1922482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922482 -3022.3907 -3022.3907 -11715.821 -1103.8533 696.71039 -34740.32 -3022.3907 0 1922500 -3022.643 -3022.643 348.05671 -16.170325 2264.7738 -1204.4334 -3022.643 0 1922600 -3022.6897 -3022.6897 -740.62213 -633.35662 -1133.6121 -454.89772 -3022.6897 0 1922700 -3022.6903 -3022.6903 -86.835969 -169.76496 -39.437266 -51.305685 -3022.6903 0 1922800 -3022.6903 -3022.6903 -33.95992 -37.635362 8.0376951 -72.282093 -3022.6903 0 1922900 -3022.6904 -3022.6904 2.3764763 11.746333 0.92167604 -5.5385806 -3022.6904 0 1923000 -3022.6904 -3022.6904 3.4580238 3.046092 2.5177559 4.8102236 -3022.6904 0 1923100 -3022.6904 -3022.6904 0.34864305 0.27877298 1.1283799 -0.36122378 -3022.6904 0 1923200 -3022.6904 -3022.6904 -0.010921976 -0.0025818339 -0.012319203 -0.017864891 -3022.6904 0 1923300 -3022.6904 -3022.6904 -0.0027697644 0.011912708 -0.03276223 0.012540229 -3022.6904 0 1923354 -3022.6904 -3022.6904 -0.012299694 -0.017627747 0.010883271 -0.030154605 -3022.6904 0 Loop time of 1.75208 on 1 procs for 872 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 = -3022.3907114 -3022.69036001 -3022.69036001 Force two-norm initial, final = 34.4863 4.43923e-05 Force max component initial, final = 33.0084 2.86531e-05 Final line search alpha, max atom move = 1 2.86531e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 68.00 Neigh | 0.31408 | 0.31408 | 0.31408 | 0.0 | 17.93 Comm | 0.088228 | 0.088228 | 0.088228 | 0.0 | 5.04 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.06 Other | | 0.1569 | | | 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: 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 = 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 : 1923354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923354 -3024.9173 -3024.9173 -12117.4 -2393.4273 1272.7995 -35231.571 -3024.9173 0 1923400 -3025.2119 -3025.2119 734.54544 674.4102 38.035653 1491.1905 -3025.2119 0 1923500 -3025.2289 -3025.2289 163.20914 145.50284 265.62774 78.496851 -3025.2289 0 1923600 -3025.2294 -3025.2294 0.93114981 48.662651 25.550096 -71.419297 -3025.2294 0 1923700 -3025.2295 -3025.2295 -83.133325 -13.634436 10.67839 -246.44393 -3025.2295 0 1923800 -3025.2295 -3025.2295 -0.47696382 -0.085872252 -0.0040107071 -1.3410085 -3025.2295 0 1923900 -3025.2295 -3025.2295 0.043485624 0.14273267 0.92526116 -0.93753696 -3025.2295 0 1924000 -3025.2295 -3025.2295 0.22646053 0.22765363 0.51698174 -0.065253778 -3025.2295 0 1924100 -3025.2295 -3025.2295 -0.0041211697 -0.004802403 -0.014520148 0.0069590418 -3025.2295 0 1924200 -3025.2295 -3025.2295 -0.00018529499 -0.00030402324 -6.7920639e-05 -0.00018394108 -3025.2295 0 1924300 -3025.2295 -3025.2295 -7.5638549e-07 1.0548141e-06 -5.1966661e-07 -2.8043039e-06 -3025.2295 0 1924354 -3025.2295 -3025.2295 4.3048399e-08 1.3631718e-08 5.9314219e-08 5.619926e-08 -3025.2295 0 Loop time of 2.01271 on 1 procs for 1000 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 = -3024.91726526 -3025.22948169 -3025.22948169 Force two-norm initial, final = 35.0586 1.1942e-10 Force max component initial, final = 33.454 5.6288e-11 Final line search alpha, max atom move = 1 5.6288e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4006 | 1.4006 | 1.4006 | 0.0 | 69.59 Neigh | 0.35104 | 0.35104 | 0.35104 | 0.0 | 17.44 Comm | 0.082014 | 0.082014 | 0.082014 | 0.0 | 4.07 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.06 Other | | 0.1775 | | | 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: 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 = 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 : 1924354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924354 -3027.4003 -3027.4003 -11566.524 -4033.5265 2344.8754 -33010.92 -3027.4003 0 1924400 -3027.6705 -3027.6705 -1821.9845 -2615.4935 -1266.1122 -1584.3477 -3027.6705 0 1924500 -3027.6818 -3027.6818 20.404227 -72.321796 62.547719 70.986759 -3027.6818 0 1924600 -3027.6819 -3027.6819 -11.470796 -12.007475 -14.24565 -8.1592637 -3027.6819 0 1924700 -3027.6819 -3027.6819 -0.75842944 -2.4513234 9.5803676 -9.4043326 -3027.6819 0 1924800 -3027.6819 -3027.6819 2.3349118 1.8017142 2.9602874 2.2427339 -3027.6819 0 1924900 -3027.6819 -3027.6819 -0.59288837 -1.5611191 -1.4143732 1.1968272 -3027.6819 0 1925000 -3027.6819 -3027.6819 -0.0011412807 -0.0088751699 -7.315813e-05 0.0055244858 -3027.6819 0 1925100 -3027.6819 -3027.6819 1.1140429e-05 -1.5530865e-05 2.8228638e-05 2.0723515e-05 -3027.6819 0 1925117 -3027.6819 -3027.6819 -4.8917963e-06 0.00034747574 -0.00027489914 -8.7251988e-05 -3027.6819 0 Loop time of 1.62245 on 1 procs for 763 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 = -3027.40032381 -3027.6819094 -3027.6819094 Force two-norm initial, final = 33.107 4.60643e-07 Force max component initial, final = 31.3258 3.2952e-07 Final line search alpha, max atom move = 1 3.2952e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 65.86 Neigh | 0.30824 | 0.30824 | 0.30824 | 0.0 | 19.00 Comm | 0.074709 | 0.074709 | 0.074709 | 0.0 | 4.60 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1697 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59890 ave 59890 max 59890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59890 Ave neighs/atom = 516.293 Neighbor list builds = 259 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925117 -3029.5808 -3029.5808 -10010.405 -5898.9085 3833.2068 -27965.512 -3029.5808 0 1925200 -3029.7795 -3029.7795 -332.00121 -1308.5021 1581.0932 -1268.5947 -3029.7795 0 1925300 -3029.7835 -3029.7835 131.74707 112.3296 143.65622 139.2554 -3029.7835 0 1925400 -3029.7835 -3029.7835 6.0474623 9.7646389 1.3267035 7.0510446 -3029.7835 0 1925500 -3029.7835 -3029.7835 -31.772711 -21.257049 -23.251443 -50.809641 -3029.7835 0 1925600 -3029.7835 -3029.7835 -0.47578623 0.59791357 -2.001043 -0.024229299 -3029.7835 0 1925700 -3029.7835 -3029.7835 -0.078659532 -0.25285756 -0.041661181 0.058540145 -3029.7835 0 1925800 -3029.7835 -3029.7835 -0.0056096535 -0.0026086429 -0.0053589246 -0.0088613928 -3029.7835 0 1925900 -3029.7835 -3029.7835 -2.185493e-06 -1.727782e-06 -2.1702743e-06 -2.6584227e-06 -3029.7835 0 1925918 -3029.7835 -3029.7835 7.2452231e-07 6.3048012e-07 7.4643722e-07 7.9664958e-07 -3029.7835 0 Loop time of 1.66928 on 1 procs for 801 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 = -3029.58077898 -3029.78354338 -3029.78354338 Force two-norm initial, final = 28.6112 1.51915e-09 Force max component initial, final = 26.5227 7.5564e-10 Final line search alpha, max atom move = 1 7.5564e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 67.72 Neigh | 0.32356 | 0.32356 | 0.32356 | 0.0 | 19.38 Comm | 0.066538 | 0.066538 | 0.066538 | 0.0 | 3.99 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.06 Other | | 0.1474 | | | 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: 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 = 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 : 1925918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925918 -3031.1482 -3031.1482 -7483.0596 -7910.1635 5445.3927 -19984.408 -3031.1482 0 1926000 -3031.2472 -3031.2472 -134.33899 -117.70465 -164.92016 -120.39215 -3031.2472 0 1926100 -3031.2481 -3031.2481 108.02204 71.217864 61.565365 191.28288 -3031.2481 0 1926200 -3031.2481 -3031.2481 2.2555924 9.5457688 -12.054379 9.2753878 -3031.2481 0 1926300 -3031.2481 -3031.2481 -4.0784358 -8.7105325 1.4738201 -4.9985949 -3031.2481 0 1926400 -3031.2481 -3031.2481 -5.2593061 -8.4343512 3.4888192 -10.832386 -3031.2481 0 1926500 -3031.2481 -3031.2481 -0.0045438642 -0.0025686847 -0.006791919 -0.0042709888 -3031.2481 0 1926600 -3031.2481 -3031.2481 -0.0001947557 2.3370307e-05 -0.00033279961 -0.00027483781 -3031.2481 0 1926700 -3031.2481 -3031.2481 -9.2110924e-08 6.0447478e-07 -5.2186627e-07 -3.5894129e-07 -3031.2481 0 1926724 -3031.2481 -3031.2481 2.3685365e-08 1.9848521e-08 6.9551184e-08 -1.8343612e-08 -3031.2481 0 Loop time of 1.56469 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.1482171 -3031.24814081 -3031.24814081 Force two-norm initial, final = 21.8501 1.89602e-10 Force max component initial, final = 18.9446 6.58983e-11 Final line search alpha, max atom move = 1 6.58983e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 69.20 Neigh | 0.27431 | 0.27431 | 0.27431 | 0.0 | 17.53 Comm | 0.064624 | 0.064624 | 0.064624 | 0.0 | 4.13 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1418 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 240 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 : 1926724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926724 -3031.8774 -3031.8774 -3297.0738 -8542.934 7422.2677 -8770.555 -3031.8774 0 1926800 -3031.898 -3031.898 295.61466 569.12093 -191.97012 509.69318 -3031.898 0 1926900 -3031.8982 -3031.8982 13.43329 5.5226224 19.682503 15.094743 -3031.8982 0 1927000 -3031.8982 -3031.8982 -6.6970736 -24.259871 -2.8785862 7.0472368 -3031.8982 0 1927100 -3031.8982 -3031.8982 -4.8101487 -9.3940208 -6.7004127 1.6639874 -3031.8982 0 1927200 -3031.8982 -3031.8982 -1.0361207 -1.1011409 -1.1700922 -0.83712917 -3031.8982 0 1927300 -3031.8982 -3031.8982 -0.42758166 0.53358523 -2.4725031 0.65617286 -3031.8982 0 1927400 -3031.8982 -3031.8982 -0.0030560668 -0.00047451485 0.010663377 -0.019357063 -3031.8982 0 1927500 -3031.8982 -3031.8982 -0.00028508305 -0.00068343968 8.6973685e-05 -0.00025878315 -3031.8982 0 1927600 -3031.8982 -3031.8982 6.3617841e-08 -2.1092615e-06 -2.934974e-07 2.5936124e-06 -3031.8982 0 1927629 -3031.8982 -3031.8982 9.0746687e-07 1.4656056e-06 9.7213071e-07 2.8466432e-07 -3031.8982 0 Loop time of 1.70813 on 1 procs for 905 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 = -3031.87739745 -3031.89816766 -3031.89816766 Force two-norm initial, final = 13.8342 2.36714e-09 Force max component initial, final = 8.31157 1.38902e-09 Final line search alpha, max atom move = 1 1.38902e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 74.66 Neigh | 0.2025 | 0.2025 | 0.2025 | 0.0 | 11.85 Comm | 0.067176 | 0.067176 | 0.067176 | 0.0 | 3.93 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.07 Other | | 0.1617 | | | 9.47 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 = 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 : 1927629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927629 -3031.7606 -3031.7606 695.55225 -8622.9908 8746.092 1963.5556 -3031.7606 0 1927700 -3031.7636 -3031.7636 -128.42313 -280.57948 -21.712404 -82.977504 -3031.7636 0 1927800 -3031.7637 -3031.7637 12.857675 12.804445 15.581154 10.187425 -3031.7637 0 1927900 -3031.7637 -3031.7637 3.1392641 3.9850941 1.8494821 3.583216 -3031.7637 0 1928000 -3031.7637 -3031.7637 1.1898412 1.2064655 0.3659897 1.9970685 -3031.7637 0 1928100 -3031.7637 -3031.7637 -0.10781808 -0.062534392 0.018640069 -0.27955991 -3031.7637 0 1928200 -3031.7637 -3031.7637 0.0014663528 -0.0031896906 -0.0013709174 0.0089596663 -3031.7637 0 1928300 -3031.7637 -3031.7637 0.00010081222 0.0010489566 -0.00043139072 -0.00031512926 -3031.7637 0 1928400 -3031.7637 -3031.7637 -2.1853539e-05 -4.205072e-05 -1.871431e-06 -2.1638465e-05 -3031.7637 0 1928425 -3031.7637 -3031.7637 -3.3785532e-08 -6.5575736e-08 -5.380642e-08 1.802556e-08 -3031.7637 0 Loop time of 1.4228 on 1 procs for 796 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 = -3031.76060203 -3031.76365593 -3031.76365593 Force two-norm initial, final = 11.8012 1.31299e-10 Force max component initial, final = 8.28728 6.2154e-11 Final line search alpha, max atom move = 1 6.2154e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 76.27 Neigh | 0.14065 | 0.14065 | 0.14065 | 0.0 | 9.89 Comm | 0.056289 | 0.056289 | 0.056289 | 0.0 | 3.96 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.08 Other | | 0.1394 | | | 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: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 126 Dangerous builds = 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 : 1928425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928425 -3032.1623 -3032.1623 -2060.594 -368.44916 -264.90893 -5548.4239 -3032.1623 0 1928500 -3032.1698 -3032.1698 2.5488467 -42.323455 -29.354043 79.324038 -3032.1698 0 1928600 -3032.1699 -3032.1699 -0.075572222 -1.9088138 -1.3866175 3.0687146 -3032.1699 0 1928700 -3032.1699 -3032.1699 3.5942686 -1.6102191 5.8440543 6.5489706 -3032.1699 0 1928800 -3032.1699 -3032.1699 1.2493582 1.1990805 1.8520942 0.69690002 -3032.1699 0 1928900 -3032.1699 -3032.1699 0.030590891 0.054851627 -0.1237231 0.16064415 -3032.1699 0 1928976 -3032.1699 -3032.1699 -0.0084034943 -0.028606888 0.010651809 -0.007255404 -3032.1699 0 Loop time of 1.08802 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.16233823 -3032.16991618 -3032.16991618 Force two-norm initial, final = 5.54635 3.28083e-05 Force max component initial, final = 5.2575 2.71045e-05 Final line search alpha, max atom move = 1 2.71045e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74843 | 0.74843 | 0.74843 | 0.0 | 68.79 Neigh | 0.19604 | 0.19604 | 0.19604 | 0.0 | 18.02 Comm | 0.045046 | 0.045046 | 0.045046 | 0.0 | 4.14 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.07 Other | | 0.0976 | | | 8.97 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 = 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 : 1928976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928976 -3031.5164 -3031.5164 3390.3136 -8316.4881 9496.4913 8990.9376 -3031.5164 0 1929000 -3031.5354 -3031.5354 -472.96511 -1442.0921 1908.376 -1885.1793 -3031.5354 0 1929100 -3031.537 -3031.537 19.411276 29.127442 19.894826 9.2115604 -3031.537 0 1929200 -3031.5371 -3031.5371 -0.64405646 -16.802758 7.2511048 7.6194838 -3031.5371 0 1929300 -3031.5371 -3031.5371 1.1859669 8.919646 -1.4333966 -3.9283486 -3031.5371 0 1929400 -3031.5371 -3031.5371 -1.6474258 -3.6709598 0.52445716 -1.7957747 -3031.5371 0 1929483 -3031.5371 -3031.5371 0.48625833 1.4443421 -0.25370815 0.26814104 -3031.5371 0 Loop time of 1.0467 on 1 procs for 507 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 = -3031.51636208 -3031.53706235 -3031.53706235 Force two-norm initial, final = 14.9457 0.00170142 Force max component initial, final = 8.99782 0.00136904 Final line search alpha, max atom move = 1 0.00136904 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6894 | 0.6894 | 0.6894 | 0.0 | 65.86 Neigh | 0.22178 | 0.22178 | 0.22178 | 0.0 | 21.19 Comm | 0.044902 | 0.044902 | 0.044902 | 0.0 | 4.29 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.08981 | | | 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: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 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 : 1929483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929483 -3030.5356 -3030.5356 5495.4349 -6780.2112 9182.427 14084.089 -3030.5356 0 1929500 -3030.5729 -3030.5729 -1161.9158 -197.96382 207.97035 -3495.754 -3030.5729 0 1929600 -3030.5804 -3030.5804 323.16068 390.31458 22.085682 557.08177 -3030.5804 0 1929700 -3030.5808 -3030.5808 8.7244728 -1.6593611 51.600704 -23.767924 -3030.5808 0 1929800 -3030.5808 -3030.5808 0.71881131 0.54882718 1.5897328 0.01787393 -3030.5808 0 1929900 -3030.5808 -3030.5808 -0.34800988 -2.5682531 1.2746067 0.24961671 -3030.5808 0 1930000 -3030.5808 -3030.5808 -0.062082552 -0.11487676 -0.2870434 0.21567251 -3030.5808 0 1930100 -3030.5808 -3030.5808 -0.012428534 0.087975801 -0.010633529 -0.11462787 -3030.5808 0 1930200 -3030.5808 -3030.5808 -0.12465992 -0.026634071 -0.23229859 -0.11504709 -3030.5808 0 1930300 -3030.5808 -3030.5808 9.2393738e-06 -0.0004354233 0.00030859995 0.00015454146 -3030.5808 0 1930400 -3030.5808 -3030.5808 3.751175e-07 2.5847548e-06 1.6871942e-07 -1.6281217e-06 -3030.5808 0 1930500 -3030.5808 -3030.5808 8.92796e-07 1.6857233e-06 2.8923108e-08 9.6374156e-07 -3030.5808 0 1930510 -3030.5808 -3030.5808 -1.1043852e-08 -1.9791584e-09 7.9022224e-09 -3.9054619e-08 -3030.5808 0 Loop time of 1.95052 on 1 procs for 1027 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.53562188 -3030.58077096 -3030.58077096 Force two-norm initial, final = 17.704 8.75296e-11 Force max component initial, final = 13.3462 3.70068e-11 Final line search alpha, max atom move = 1 3.70068e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4283 | 1.4283 | 1.4283 | 0.0 | 73.23 Neigh | 0.25852 | 0.25852 | 0.25852 | 0.0 | 13.25 Comm | 0.077394 | 0.077394 | 0.077394 | 0.0 | 3.97 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.02 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.07 Other | | 0.1846 | | | 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: 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 = 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 : 1930510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930510 -3029.4863 -3029.4863 5988.809 -5773.875 8156.5329 15583.769 -3029.4863 0 1930600 -3029.5383 -3029.5383 -399.62367 -985.24263 1300.8588 -1514.4872 -3029.5383 0 1930700 -3029.54 -3029.54 -26.120005 -28.074962 -48.021757 -2.2632955 -3029.54 0 1930800 -3029.54 -3029.54 -1.2870866 -10.365176 -8.6123713 15.116287 -3029.54 0 1930900 -3029.54 -3029.54 -8.5200169 -11.91968 3.102636 -16.743007 -3029.54 0 1931000 -3029.54 -3029.54 0.78711823 0.36558753 0.17190107 1.8238661 -3029.54 0 1931100 -3029.54 -3029.54 0.15143723 0.1576804 0.23711798 0.059513296 -3029.54 0 1931200 -3029.54 -3029.54 -0.095191 -0.28253174 -0.19970891 0.19666765 -3029.54 0 1931286 -3029.54 -3029.54 0.016830532 0.12242544 -0.15182624 0.079892389 -3029.54 0 Loop time of 1.53347 on 1 procs for 776 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 = -3029.48633865 -3029.54002341 -3029.54002341 Force two-norm initial, final = 18.1635 0.0002019 Force max component initial, final = 14.7705 0.000143921 Final line search alpha, max atom move = 1 0.000143921 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 69.75 Neigh | 0.25035 | 0.25035 | 0.25035 | 0.0 | 16.33 Comm | 0.061395 | 0.061395 | 0.061395 | 0.0 | 4.00 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.07 Other | | 0.151 | | | 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: 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 = 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 : 1931286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931286 -3028.5318 -3028.5318 5461.5371 -4572.9696 6619.0639 14338.517 -3028.5318 0 1931300 -3028.5682 -3028.5682 728.77483 918.18095 1310.6146 -42.471079 -3028.5682 0 1931400 -3028.5768 -3028.5768 -32.068323 -46.786314 -45.821989 -3.5966661 -3028.5768 0 1931500 -3028.5771 -3028.5771 8.9875004 12.26068 5.2803242 9.4214973 -3028.5771 0 1931600 -3028.5771 -3028.5771 14.26397 25.814515 -9.5460198 26.523415 -3028.5771 0 1931700 -3028.5771 -3028.5771 0.70578853 1.2673076 -0.73526109 1.5853191 -3028.5771 0 1931800 -3028.5771 -3028.5771 -0.21807968 -0.7546049 -0.20504035 0.3054062 -3028.5771 0 1931900 -3028.5771 -3028.5771 0.073789411 -1.0437526 0.88099383 0.38412697 -3028.5771 0 1932000 -3028.5771 -3028.5771 0.00037395529 -0.0066661857 -0.00056029383 0.0083483455 -3028.5771 0 1932100 -3028.5771 -3028.5771 6.0570759e-08 1.5646946e-07 4.7852443e-07 -4.5328161e-07 -3028.5771 0 1932101 -3028.5771 -3028.5771 -2.7772538e-07 -5.1999941e-07 -6.6670135e-07 3.5352463e-07 -3028.5771 0 Loop time of 1.66714 on 1 procs for 815 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 = -3028.53179783 -3028.57709806 -3028.57709806 Force two-norm initial, final = 16.1809 1.12005e-09 Force max component initial, final = 13.5934 6.32147e-10 Final line search alpha, max atom move = 1 6.32147e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 71.60 Neigh | 0.26207 | 0.26207 | 0.26207 | 0.0 | 15.72 Comm | 0.063028 | 0.063028 | 0.063028 | 0.0 | 3.78 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.06 Other | | 0.1471 | | | 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: 59924 ave 59924 max 59924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59924 Ave neighs/atom = 516.586 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 : 1932101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932101 -3027.7562 -3027.7562 4469.8594 -3337.3176 5024.7043 11722.191 -3027.7562 0 1932200 -3027.7865 -3027.7865 -293.50658 -71.429365 -449.82503 -359.26535 -3027.7865 0 1932300 -3027.7866 -3027.7866 26.81778 35.329872 3.937705 41.185762 -3027.7866 0 1932400 -3027.7866 -3027.7866 -9.5779539 34.038701 -43.393094 -19.379468 -3027.7866 0 1932500 -3027.7866 -3027.7866 1.9346342 2.0393839 2.0754025 1.6891162 -3027.7866 0 1932600 -3027.7866 -3027.7866 -0.75200361 -1.3075448 -1.8071606 0.8586946 -3027.7866 0 1932700 -3027.7866 -3027.7866 0.036701289 0.28531809 -0.1552052 -0.020009016 -3027.7866 0 1932710 -3027.7866 -3027.7866 -0.20857796 -0.64560599 -0.038388227 0.058260321 -3027.7866 0 Loop time of 1.22906 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.75620072 -3027.78661756 -3027.78661756 Force two-norm initial, final = 12.9938 0.000627166 Force max component initial, final = 11.1154 0.000612344 Final line search alpha, max atom move = 1 0.000612344 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83596 | 0.83596 | 0.83596 | 0.0 | 68.02 Neigh | 0.23097 | 0.23097 | 0.23097 | 0.0 | 18.79 Comm | 0.051195 | 0.051195 | 0.051195 | 0.0 | 4.17 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.07 Other | | 0.1099 | | | 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: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 Neighbor list builds = 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 : 1932710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932710 -3027.2099 -3027.2099 3207.4489 -2228.0524 3429.0183 8421.3808 -3027.2099 0 1932800 -3027.2251 -3027.2251 -287.0625 -619.80033 -186.74973 -54.637457 -3027.2251 0 1932900 -3027.2254 -3027.2254 -25.394682 80.938635 -174.51587 17.393189 -3027.2254 0 1933000 -3027.2254 -3027.2254 0.82027149 -0.053833403 1.5758581 0.93878978 -3027.2254 0 1933100 -3027.2254 -3027.2254 4.6043185 10.9574 6.736989 -3.8814331 -3027.2254 0 1933200 -3027.2254 -3027.2254 -2.13282 1.3464701 -3.8019874 -3.9429427 -3027.2254 0 1933300 -3027.2254 -3027.2254 0.038511336 -0.31918726 -0.42553044 0.86025171 -3027.2254 0 1933400 -3027.2254 -3027.2254 0.66263061 0.65229044 1.0676797 0.26792166 -3027.2254 0 1933500 -3027.2254 -3027.2254 -0.083102964 -0.24272273 0.18738056 -0.19396672 -3027.2254 0 1933600 -3027.2254 -3027.2254 0.01875524 0.054445384 0.020109748 -0.018289411 -3027.2254 0 1933700 -3027.2254 -3027.2254 -0.0015869228 0.019831763 -0.0068912748 -0.017701257 -3027.2254 0 1933800 -3027.2254 -3027.2254 0.002458707 0.0073541828 -0.0059816216 0.00600356 -3027.2254 0 1933900 -3027.2254 -3027.2254 -2.4953714e-07 7.7554344e-07 6.7984551e-07 -2.2040004e-06 -3027.2254 0 1933942 -3027.2254 -3027.2254 3.567541e-07 1.021922e-06 -3.6772176e-08 8.5112495e-08 -3027.2254 0 Loop time of 2.39793 on 1 procs for 1232 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 = -3027.20988871 -3027.22540541 -3027.22540541 Force two-norm initial, final = 9.22551 9.97135e-10 Force max component initial, final = 7.98692 9.69372e-10 Final line search alpha, max atom move = 1 9.69372e-10 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8112 | 1.8112 | 1.8112 | 0.0 | 75.53 Neigh | 0.25112 | 0.25112 | 0.25112 | 0.0 | 10.47 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 4.50 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 0.07 Other | | 0.2257 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933942 -3026.9181 -3026.9181 1688.8387 -1140.4856 1726.2239 4480.7778 -3026.9181 0 1934000 -3026.9225 -3026.9225 30.935925 27.805764 46.987097 18.014914 -3026.9225 0 1934100 -3026.9226 -3026.9226 -0.90435764 -2.0396565 -1.7915278 1.1181114 -3026.9226 0 1934200 -3026.9226 -3026.9226 0.47568722 0.72299875 0.44489751 0.2591654 -3026.9226 0 1934258 -3026.9226 -3026.9226 0.034220366 0.073661021 -0.030669065 0.059669143 -3026.9226 0 Loop time of 0.658075 on 1 procs for 316 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 = -3026.91807584 -3026.922617 -3026.922617 Force two-norm initial, final = 4.87239 0.000372953 Force max component initial, final = 4.25017 8.14694e-05 Final line search alpha, max atom move = 1 8.14694e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44587 | 0.44587 | 0.44587 | 0.0 | 67.75 Neigh | 0.13237 | 0.13237 | 0.13237 | 0.0 | 20.11 Comm | 0.026553 | 0.026553 | 0.026553 | 0.0 | 4.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.06 Other | | 0.0528 | | | 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: 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 = 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 : 1934258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934258 -3026.8887 -3026.8887 154.50196 -237.51951 188.22263 512.80277 -3026.8887 0 1934300 -3026.8888 -3026.8888 0.76476705 1.003329 13.956294 -12.665322 -3026.8888 0 1934400 -3026.8888 -3026.8888 1.0659431 1.3227428 -1.0313849 2.9064714 -3026.8888 0 1934500 -3026.8888 -3026.8888 -1.1708576 -1.3868595 -0.58043013 -1.5452831 -3026.8888 0 1934600 -3026.8888 -3026.8888 0.68046871 1.1329891 -0.031104791 0.93952176 -3026.8888 0 1934700 -3026.8888 -3026.8888 -0.11690647 -0.16251122 -0.12335458 -0.064853604 -3026.8888 0 1934800 -3026.8888 -3026.8888 0.00017469889 0.00023136759 0.00019972438 9.3004715e-05 -3026.8888 0 1934900 -3026.8888 -3026.8888 -2.0835422e-05 -1.9564015e-05 -3.3468213e-05 -9.4740372e-06 -3026.8888 0 1934980 -3026.8888 -3026.8888 2.2862726e-07 -3.2866504e-07 -4.2705084e-07 1.4415977e-06 -3026.8888 0 Loop time of 1.26015 on 1 procs for 722 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 = -3026.88869842 -3026.88876672 -3026.88876672 Force two-norm initial, final = 0.589631 1.55865e-09 Force max component initial, final = 0.486446 1.3675e-09 Final line search alpha, max atom move = 1 1.3675e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 81.32 Neigh | 0.060376 | 0.060376 | 0.060376 | 0.0 | 4.79 Comm | 0.046524 | 0.046524 | 0.046524 | 0.0 | 3.69 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.08 Other | | 0.1273 | | | 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: 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 = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934980 -3027.1219 -3027.1219 -1249.697 844.6955 -1267.8585 -3325.9279 -3027.1219 0 1935000 -3027.1241 -3027.1241 99.426964 57.102478 264.89626 -23.717845 -3027.1241 0 1935100 -3027.1244 -3027.1244 51.277048 61.08576 50.17906 42.566324 -3027.1244 0 1935200 -3027.1244 -3027.1244 -1.039384 -0.78285332 -1.5022058 -0.83309301 -3027.1244 0 1935300 -3027.1244 -3027.1244 -3.1770803 -9.7690426 7.5882949 -7.3504933 -3027.1244 0 1935400 -3027.1244 -3027.1244 0.0045090524 0.0082948119 -0.011232318 0.016464663 -3027.1244 0 1935500 -3027.1244 -3027.1244 -1.0398865e-05 -3.6179051e-05 -3.4908322e-05 3.9890778e-05 -3027.1244 0 1935600 -3027.1244 -3027.1244 -3.9720516e-06 7.0133754e-07 -5.3559068e-06 -7.2615857e-06 -3027.1244 0 1935607 -3027.1244 -3027.1244 -6.0961815e-08 -5.9131973e-06 1.8548561e-06 3.8754557e-06 -3027.1244 0 Loop time of 1.35056 on 1 procs for 627 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 = -3027.12188555 -3027.12441476 -3027.12441476 Force two-norm initial, final = 3.60786 6.95554e-09 Force max component initial, final = 3.155 5.60892e-09 Final line search alpha, max atom move = 1 5.60892e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96896 | 0.96896 | 0.96896 | 0.0 | 71.74 Neigh | 0.20229 | 0.20229 | 0.20229 | 0.0 | 14.98 Comm | 0.050647 | 0.050647 | 0.050647 | 0.0 | 3.75 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.1275 | | | 9.44 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: 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 = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935607 -3027.6108 -3027.6108 -2725.0324 1792.9746 -2795.4601 -7172.6116 -3027.6108 0 1935700 -3027.6223 -3027.6223 -298.34216 -452.25314 -672.20142 229.42808 -3027.6223 0 1935800 -3027.6224 -3027.6224 -2.1518981 -3.2304692 -0.0075103768 -3.2177147 -3027.6224 0 1935900 -3027.6224 -3027.6224 16.890185 34.146879 16.807722 -0.28404411 -3027.6224 0 1936000 -3027.6224 -3027.6224 0.65753367 0.14577422 -0.32090895 2.1477357 -3027.6224 0 1936100 -3027.6224 -3027.6224 -0.02382384 0.035301752 -0.019087098 -0.087686173 -3027.6224 0 1936200 -3027.6224 -3027.6224 0.003546087 -0.011808672 0.0033884133 0.01905852 -3027.6224 0 1936300 -3027.6224 -3027.6224 0.0027196398 -0.027877222 0.0073671859 0.028668955 -3027.6224 0 1936400 -3027.6224 -3027.6224 -5.2143578e-05 -2.8206129e-05 -8.3730526e-05 -4.4494079e-05 -3027.6224 0 1936460 -3027.6224 -3027.6224 -6.3251279e-05 -5.4356832e-05 -5.4863182e-05 -8.0533824e-05 -3027.6224 0 Loop time of 2.34047 on 1 procs for 853 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 = -3027.61082953 -3027.62240638 -3027.62240638 Force two-norm initial, final = 7.78166 1.06172e-07 Force max component initial, final = 6.80364 7.63923e-08 Final line search alpha, max atom move = 1 7.63923e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 77.18 Neigh | 0.19474 | 0.19474 | 0.19474 | 0.0 | 8.32 Comm | 0.10831 | 0.10831 | 0.10831 | 0.0 | 4.63 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.05 Other | | 0.2296 | | | 9.81 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 164 Dangerous builds = 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 : 1936460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936460 -3028.3368 -3028.3368 -3785.7115 2942.1062 -4149.1445 -10150.096 -3028.3368 0 1936500 -3028.36 -3028.36 75.528025 -800.56702 579.21406 447.93704 -3028.36 0 1936600 -3028.3615 -3028.3615 13.166304 -33.177544 99.48078 -26.804324 -3028.3615 0 1936700 -3028.3615 -3028.3615 -18.293765 -16.057472 -25.377537 -13.446285 -3028.3615 0 1936800 -3028.3615 -3028.3615 5.8461728 15.340739 17.508523 -15.310743 -3028.3615 0 1936900 -3028.3615 -3028.3615 0.059419492 -0.060684418 -0.03589632 0.27483921 -3028.3615 0 1937000 -3028.3615 -3028.3615 -0.40239074 -0.57754107 0.071648756 -0.70127991 -3028.3615 0 1937100 -3028.3615 -3028.3615 -0.0048149212 -0.053339561 -0.013626625 0.052521422 -3028.3615 0 1937200 -3028.3615 -3028.3615 -0.0068713736 -0.0074092508 -0.040164635 0.026959765 -3028.3615 0 1937282 -3028.3615 -3028.3615 -2.2735711e-05 -5.3493672e-06 -0.0020823134 0.0020194556 -3028.3615 0 Loop time of 2.15164 on 1 procs for 822 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.33681591 -3028.36150064 -3028.36150064 Force two-norm initial, final = 11.1911 2.80336e-06 Force max component initial, final = 9.62682 1.97471e-06 Final line search alpha, max atom move = 1 1.97471e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5503 | 1.5503 | 1.5503 | 0.0 | 72.05 Neigh | 0.25849 | 0.25849 | 0.25849 | 0.0 | 12.01 Comm | 0.14582 | 0.14582 | 0.14582 | 0.0 | 6.78 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.05 Other | | 0.1957 | | | 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: 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 = 212 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937282 -3029.2542 -3029.2542 -4774.5555 3872.9374 -5537.7317 -12658.872 -3029.2542 0 1937300 -3029.2876 -3029.2876 -170.84733 -916.25413 0.63672494 403.07541 -3029.2876 0 1937400 -3029.2932 -3029.2932 -51.482688 -25.407642 -55.918969 -73.121453 -3029.2932 0 1937500 -3029.2933 -3029.2933 -15.976418 11.50432 -27.708397 -31.725176 -3029.2933 0 1937600 -3029.2933 -3029.2933 4.509313 -3.9957237 13.714612 3.8090502 -3029.2933 0 1937700 -3029.2933 -3029.2933 -1.4392399 -0.64423976 -1.7564367 -1.9170433 -3029.2933 0 1937800 -3029.2933 -3029.2933 0.20180449 -0.22441306 0.33872292 0.49110361 -3029.2933 0 1937900 -3029.2933 -3029.2933 -0.16432019 -0.62852884 -0.014646774 0.15021505 -3029.2933 0 1938000 -3029.2933 -3029.2933 0.090901485 -0.025351087 -0.81388902 1.1119446 -3029.2933 0 1938100 -3029.2933 -3029.2933 0.013891826 0.003721704 0.004988727 0.032965048 -3029.2933 0 1938200 -3029.2933 -3029.2933 -0.00032126445 0.00071886174 8.6169895e-05 -0.001768825 -3029.2933 0 1938300 -3029.2933 -3029.2933 -1.569875e-06 -5.3261936e-06 -4.6462625e-06 5.262831e-06 -3029.2933 0 1938347 -3029.2933 -3029.2933 1.3828153e-07 -3.9278799e-07 2.8601037e-07 5.2162222e-07 -3029.2933 0 Loop time of 2.46195 on 1 procs for 1065 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 = -3029.25416976 -3029.29328268 -3029.29328268 Force two-norm initial, final = 14.1323 7.70995e-10 Force max component initial, final = 12.0043 4.9467e-10 Final line search alpha, max atom move = 1 4.9467e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8115 | 1.8115 | 1.8115 | 0.0 | 73.58 Neigh | 0.38929 | 0.38929 | 0.38929 | 0.0 | 15.81 Comm | 0.086259 | 0.086259 | 0.086259 | 0.0 | 3.50 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.06 Other | | 0.1732 | | | 7.03 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: 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 = 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 : 1938347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938347 -3030.2847 -3030.2847 -5370.5757 4950.2833 -6854.3719 -14207.638 -3030.2847 0 1938400 -3030.3325 -3030.3325 470.38934 1051.2606 694.72124 -334.81378 -3030.3325 0 1938500 -3030.3341 -3030.3341 26.773801 13.614678 37.443147 29.263577 -3030.3341 0 1938600 -3030.3341 -3030.3341 22.002032 -11.051276 70.150324 6.9070473 -3030.3341 0 1938700 -3030.3341 -3030.3341 4.6211878 9.5913154 -2.0911576 6.3634056 -3030.3341 0 1938800 -3030.3341 -3030.3341 0.17348118 -2.56319 -0.13266419 3.2162978 -3030.3341 0 1938900 -3030.3341 -3030.3341 0.032172452 -0.085450008 0.11905444 0.062912922 -3030.3341 0 1939000 -3030.3341 -3030.3341 0.012199674 -0.014257894 0.063066087 -0.012209172 -3030.3341 0 1939100 -3030.3341 -3030.3341 -0.00039849831 -0.0029931666 -0.0023488929 0.0041465645 -3030.3341 0 1939200 -3030.3341 -3030.3341 -3.3213704e-07 -2.9023369e-07 -4.8142702e-07 -2.2475039e-07 -3030.3341 0 1939300 -3030.3341 -3030.3341 9.0057846e-09 5.5335026e-10 3.309811e-08 -6.6341058e-09 -3030.3341 0 1939355 -3030.3341 -3030.3341 -5.4321125e-08 -7.9937369e-08 -4.2571771e-09 -7.876883e-08 -3030.3341 0 Loop time of 1.82169 on 1 procs for 1008 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 = -3030.28473676 -3030.33411561 -3030.33411561 Force two-norm initial, final = 16.2381 1.18378e-10 Force max component initial, final = 13.4702 7.57597e-11 Final line search alpha, max atom move = 1 7.57597e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3525 | 1.3525 | 1.3525 | 0.0 | 74.25 Neigh | 0.21659 | 0.21659 | 0.21659 | 0.0 | 11.89 Comm | 0.069705 | 0.069705 | 0.069705 | 0.0 | 3.83 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.02 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.07 Other | | 0.1812 | | | 9.95 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: 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 = 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 : 1939355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939355 -3031.2963 -3031.2963 -5089.2162 6169.5791 -8008.9591 -13428.269 -3031.2963 0 1939400 -3031.3386 -3031.3386 583.26163 359.09362 503.67376 887.01752 -3031.3386 0 1939500 -3031.3422 -3031.3422 -14.75774 -10.727005 -4.1735903 -29.372627 -3031.3422 0 1939600 -3031.3422 -3031.3422 31.131305 71.466232 -15.697448 37.625131 -3031.3422 0 1939700 -3031.3422 -3031.3422 1.9432096 4.1577339 -0.64479173 2.3166866 -3031.3422 0 1939800 -3031.3422 -3031.3422 0.94532638 3.7239529 3.9489448 -4.8369186 -3031.3422 0 1939900 -3031.3422 -3031.3422 -8.8731225e-05 0.037247336 -0.051355226 0.013841697 -3031.3422 0 1940000 -3031.3422 -3031.3422 -0.017324531 -0.0049972817 -0.027266012 -0.0197103 -3031.3422 0 1940051 -3031.3422 -3031.3422 0.0023339804 0.0030577494 0.0017453802 0.0021988115 -3031.3422 0 Loop time of 1.30657 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.29629431 -3031.34220479 -3031.34220479 Force two-norm initial, final = 16.4515 4.28461e-06 Force max component initial, final = 12.7284 2.89717e-06 Final line search alpha, max atom move = 1 2.89717e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91007 | 0.91007 | 0.91007 | 0.0 | 69.65 Neigh | 0.23115 | 0.23115 | 0.23115 | 0.0 | 17.69 Comm | 0.052152 | 0.052152 | 0.052152 | 0.0 | 3.99 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.07 Other | | 0.1121 | | | 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: 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 = 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 : 1940051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940051 -3032.073 -3032.073 -3835.8424 7430.1732 -8811.8126 -10125.888 -3032.073 0 1940100 -3032.0991 -3032.0991 -236.04126 -205.32177 -17.72198 -485.08003 -3032.0991 0 1940200 -3032.1002 -3032.1002 -61.889613 -24.151639 -31.090347 -130.42685 -3032.1002 0 1940300 -3032.1003 -3032.1003 -27.417147 10.460068 -62.289728 -30.421782 -3032.1003 0 1940400 -3032.1003 -3032.1003 1.8930951 -0.23609305 3.7034873 2.2118909 -3032.1003 0 1940500 -3032.1003 -3032.1003 -0.9837245 -0.48441323 0.036363398 -2.5031237 -3032.1003 0 1940600 -3032.1003 -3032.1003 -0.0018283319 0.014786922 -0.091325869 0.071053951 -3032.1003 0 1940700 -3032.1003 -3032.1003 -0.0018047461 -0.02695753 0.034379968 -0.012836676 -3032.1003 0 1940735 -3032.1003 -3032.1003 0.003639258 0.0041243395 0.020358762 -0.013565328 -3032.1003 0 Loop time of 1.29759 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.0730436 -3032.10027389 -3032.10027389 Force two-norm initial, final = 14.8693 2.5471e-05 Force max component initial, final = 9.59608 1.92946e-05 Final line search alpha, max atom move = 1 1.92946e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88769 | 0.88769 | 0.88769 | 0.0 | 68.41 Neigh | 0.24726 | 0.24726 | 0.24726 | 0.0 | 19.06 Comm | 0.052448 | 0.052448 | 0.052448 | 0.0 | 4.04 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.07 Other | | 0.1091 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 231 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940735 -3032.3335 -3032.3335 -1203.3828 8642.8693 -9025.1577 -3227.8599 -3032.3335 0 1940800 -3032.3383 -3032.3383 -130.57204 -265.13529 -304.07527 177.49445 -3032.3383 0 1940900 -3032.3383 -3032.3383 -5.6803091 13.259902 -22.985595 -7.3152336 -3032.3383 0 1941000 -3032.3384 -3032.3384 -0.26522508 -2.0007133 0.8004185 0.40461953 -3032.3384 0 1941100 -3032.3384 -3032.3384 0.088870843 -0.090110584 0.17840063 0.17832249 -3032.3384 0 1941200 -3032.3384 -3032.3384 0.13289211 -0.07114426 0.16058614 0.30923444 -3032.3384 0 1941300 -3032.3384 -3032.3384 -0.0088805795 0.025504949 -0.018546238 -0.033600449 -3032.3384 0 1941400 -3032.3384 -3032.3384 -0.0016921888 -0.1294565 0.078812143 0.045567787 -3032.3384 0 1941403 -3032.3384 -3032.3384 -0.032318859 -0.12481478 -0.078006569 0.10586477 -3032.3384 0 Loop time of 1.1704 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 = -3032.33354104 -3032.33835027 -3032.33835027 Force two-norm initial, final = 12.2697 0.000185978 Force max component initial, final = 8.55162 0.000118227 Final line search alpha, max atom move = 1 0.000118227 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86007 | 0.86007 | 0.86007 | 0.0 | 73.48 Neigh | 0.16007 | 0.16007 | 0.16007 | 0.0 | 13.68 Comm | 0.045482 | 0.045482 | 0.045482 | 0.0 | 3.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.07 Other | | 0.1038 | | | 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 = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941403 -3031.8044 -3031.8044 2754.7463 9359.4712 -8469.54 7374.3078 -3031.8044 0 1941500 -3031.8191 -3031.8191 -49.479394 135.62396 111.89139 -395.95353 -3031.8191 0 1941600 -3031.8192 -3031.8192 -4.7224796 -29.384115 -1.3853795 16.602056 -3031.8192 0 1941700 -3031.8192 -3031.8192 -2.2727454 -1.2909327 -0.84797271 -4.6793309 -3031.8192 0 1941800 -3031.8192 -3031.8192 0.29527068 0.61230434 -0.039264033 0.31277174 -3031.8192 0 1941900 -3031.8192 -3031.8192 0.94196431 0.60912432 1.2645722 0.9521964 -3031.8192 0 1941999 -3031.8192 -3031.8192 -0.016845184 -0.039271152 0.0058777737 -0.017142173 -3031.8192 0 Loop time of 1.39771 on 1 procs for 596 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 = -3031.80440853 -3031.81917907 -3031.81917907 Force two-norm initial, final = 14.0382 4.12489e-05 Force max component initial, final = 8.86797 3.7204e-05 Final line search alpha, max atom move = 1 3.7204e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99091 | 0.99091 | 0.99091 | 0.0 | 70.90 Neigh | 0.22148 | 0.22148 | 0.22148 | 0.0 | 15.85 Comm | 0.045742 | 0.045742 | 0.045742 | 0.0 | 3.27 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.1386 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 156 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941999 -3030.3752 -3030.3752 7454.5173 9274.9513 -7117.4277 20206.028 -3030.3752 0 1942000 -3030.3811 -3030.3811 -5529.4583 -3889.7879 -7961.9611 -4736.626 -3030.3811 0 1942100 -3030.4656 -3030.4656 -542.06727 -575.41893 -28.204428 -1022.5785 -3030.4656 0 1942200 -3030.4662 -3030.4662 6.6538593 9.822686 -19.867914 30.006806 -3030.4662 0 1942300 -3030.4662 -3030.4662 -17.406207 -47.599987 -22.894731 18.276095 -3030.4662 0 1942400 -3030.4662 -3030.4662 1.1827448 -0.040638637 1.6782247 1.9106485 -3030.4662 0 1942500 -3030.4662 -3030.4662 -0.42227738 -0.6273332 0.25948856 -0.89898749 -3030.4662 0 1942600 -3030.4662 -3030.4662 -0.18190605 -0.080852914 0.054434722 -0.51929995 -3030.4662 0 1942700 -3030.4662 -3030.4662 0.16528723 0.21763282 0.2804164 -0.0021875238 -3030.4662 0 1942800 -3030.4662 -3030.4662 -9.9846143e-06 0.0015156838 -0.00054217593 -0.0010034617 -3030.4662 0 1942900 -3030.4662 -3030.4662 2.8999656e-06 0.00012755907 -3.7271212e-05 -8.1587966e-05 -3030.4662 0 1943000 -3030.4662 -3030.4662 1.5377423e-06 -4.0918379e-06 1.9778919e-05 -1.1073854e-05 -3030.4662 0 1943032 -3030.4662 -3030.4662 2.8819826e-08 -1.696856e-07 -3.4040032e-08 2.9018511e-07 -3030.4662 0 Loop time of 2.05893 on 1 procs for 1033 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 = -3030.3752067 -3030.4662329 -3030.4662329 Force two-norm initial, final = 22.983 1.06813e-09 Force max component initial, final = 19.1469 2.7495e-10 Final line search alpha, max atom move = 1 2.7495e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5327 | 1.5327 | 1.5327 | 0.0 | 74.44 Neigh | 0.25469 | 0.25469 | 0.25469 | 0.0 | 12.37 Comm | 0.079453 | 0.079453 | 0.079453 | 0.0 | 3.86 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.02 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.07 Other | | 0.1903 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 224 Dangerous builds = 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 : 1943032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943032 -3028.2066 -3028.2066 11676.885 8091.0698 -5351.3923 32290.978 -3028.2066 0 1943100 -3028.4177 -3028.4177 -465.0093 -418.56641 -104.11399 -872.34749 -3028.4177 0 1943200 -3028.4221 -3028.4221 33.527738 36.920112 28.333566 35.329536 -3028.4221 0 1943300 -3028.4221 -3028.4221 2.0947495 -6.5605232 -3.2356549 16.080427 -3028.4221 0 1943400 -3028.4221 -3028.4221 -21.096689 -12.244074 -57.817874 6.7718817 -3028.4221 0 1943500 -3028.4221 -3028.4221 0.31925201 -0.077206823 0.41314022 0.62182264 -3028.4221 0 1943600 -3028.4221 -3028.4221 -0.20033478 0.10738238 -0.085715771 -0.62267094 -3028.4221 0 1943700 -3028.4221 -3028.4221 -0.080831049 -0.12173403 -0.069870815 -0.050888304 -3028.4221 0 1943800 -3028.4221 -3028.4221 -0.0025774549 -0.00012444192 -0.0028471188 -0.0047608041 -3028.4221 0 1943851 -3028.4221 -3028.4221 0.00049676193 0.00091907838 -0.00084221542 0.0014134228 -3028.4221 0 Loop time of 1.68129 on 1 procs for 819 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 = -3028.20655981 -3028.42214122 -3028.42214122 Force two-norm initial, final = 33.4489 2.19467e-06 Force max component initial, final = 30.6069 1.33954e-06 Final line search alpha, max atom move = 1 1.33954e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 70.78 Neigh | 0.27508 | 0.27508 | 0.27508 | 0.0 | 16.36 Comm | 0.065888 | 0.065888 | 0.065888 | 0.0 | 3.92 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.149 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 242 Dangerous builds = 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 : 1943851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943851 -3025.6419 -3025.6419 14533.308 6113.4702 -3617.1035 41103.558 -3025.6419 0 1943900 -3025.9498 -3025.9498 -1365.1882 -1518.5706 -1273.081 -1303.9132 -3025.9498 0 1944000 -3025.9671 -3025.9671 104.9826 -55.879451 114.49886 256.3284 -3025.9671 0 1944100 -3025.9673 -3025.9673 -12.518718 -25.889228 -14.485931 2.8190042 -3025.9673 0 1944200 -3025.9674 -3025.9674 -5.4759008 -8.3494075 -5.6758046 -2.4024902 -3025.9674 0 1944300 -3025.9674 -3025.9674 0.22234475 0.57697966 -0.77321317 0.86326774 -3025.9674 0 1944400 -3025.9674 -3025.9674 0.0090093075 0.064140663 -0.053072778 0.015960037 -3025.9674 0 1944500 -3025.9674 -3025.9674 -0.0048278296 -0.0059634411 -0.0043388267 -0.0041812211 -3025.9674 0 1944600 -3025.9674 -3025.9674 3.5672762e-06 -0.00024196604 -0.00029016526 0.00054283313 -3025.9674 0 1944700 -3025.9674 -3025.9674 1.1425328e-07 6.9439162e-07 1.6846784e-06 -2.0363102e-06 -3025.9674 0 1944800 -3025.9674 -3025.9674 2.622138e-08 6.2417509e-08 -3.2822128e-09 1.9528843e-08 -3025.9674 0 1944840 -3025.9674 -3025.9674 5.5201889e-09 1.0774031e-09 3.1497222e-08 -1.6014058e-08 -3025.9674 0 Loop time of 2.35853 on 1 procs for 989 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 = -3025.64194588 -3025.96736819 -3025.96736819 Force two-norm initial, final = 41.4311 4.17748e-11 Force max component initial, final = 38.9771 2.98859e-11 Final line search alpha, max atom move = 1 2.98859e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6428 | 1.6428 | 1.6428 | 0.0 | 69.65 Neigh | 0.34048 | 0.34048 | 0.34048 | 0.0 | 14.44 Comm | 0.15873 | 0.15873 | 0.15873 | 0.0 | 6.73 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.06 Other | | 0.2148 | | | 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: 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 = 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 : 1944840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944840 -3023.0049 -3023.0049 15655.039 3993.054 -2208.0712 45180.133 -3023.0049 0 1944900 -3023.3709 -3023.3709 229.4824 398.1541 514.77864 -224.48554 -3023.3709 0 1945000 -3023.3825 -3023.3825 -217.43212 -400.13756 -310.04153 57.882712 -3023.3825 0 1945100 -3023.3826 -3023.3826 -13.154049 -15.537941 -18.538989 -5.3852184 -3023.3826 0 1945200 -3023.3826 -3023.3826 -20.187433 7.991475 -31.426698 -37.127076 -3023.3826 0 1945300 -3023.3826 -3023.3826 8.0348625 15.311385 11.04837 -2.2551679 -3023.3826 0 1945400 -3023.3826 -3023.3826 -0.051209135 0.53042093 -0.16962224 -0.5144261 -3023.3826 0 1945500 -3023.3826 -3023.3826 -0.038329469 -0.049446912 -0.023296628 -0.042244866 -3023.3826 0 1945600 -3023.3826 -3023.3826 0.0058018614 -0.0056164149 0.025907364 -0.0028853653 -3023.3826 0 1945700 -3023.3826 -3023.3826 4.5399137e-07 1.3180712e-06 4.6908355e-07 -4.2518066e-07 -3023.3826 0 1945800 -3023.3826 -3023.3826 3.7015894e-07 -4.3793848e-08 2.8925754e-07 8.6501312e-07 -3023.3826 0 1945893 -3023.3826 -3023.3826 -3.4685578e-08 -4.8522117e-08 -4.5492347e-08 -1.004227e-08 -3023.3826 0 Loop time of 2.79963 on 1 procs for 1053 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 = -3023.00493414 -3023.38260154 -3023.38260154 Force two-norm initial, final = 45.1026 9.43283e-11 Force max component initial, final = 42.8667 4.60717e-11 Final line search alpha, max atom move = 1 4.60717e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9325 | 1.9325 | 1.9325 | 0.0 | 69.03 Neigh | 0.50392 | 0.50392 | 0.50392 | 0.0 | 18.00 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 4.28 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.05 Other | | 0.2416 | | | 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: 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 = 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 : 1945893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945893 -3020.505 -3020.505 15142.109 1677.8462 -1285.8144 45034.296 -3020.505 0 1945900 -3020.7584 -3020.7584 3382.2362 1035.2684 1292.8306 7818.6097 -3020.7584 0 1946000 -3020.873 -3020.873 -190.10441 -400.98453 382.06892 -551.39763 -3020.873 0 1946100 -3020.8745 -3020.8745 -24.439372 169.37008 -12.550583 -230.13761 -3020.8745 0 1946200 -3020.8745 -3020.8745 -31.277665 -14.928414 -22.727285 -56.177297 -3020.8745 0 1946300 -3020.8745 -3020.8745 -3.6718041 -4.9367243 -4.1382863 -1.9404017 -3020.8745 0 1946400 -3020.8745 -3020.8745 0.48406403 -0.2449603 0.56903421 1.1281182 -3020.8745 0 1946500 -3020.8745 -3020.8745 -0.064407789 -0.73769752 0.45820989 0.086264257 -3020.8745 0 1946579 -3020.8745 -3020.8745 0.012080365 0.11884024 0.18372475 -0.2663239 -3020.8745 0 Loop time of 1.34729 on 1 procs for 686 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 = -3020.50501591 -3020.87452817 -3020.87452817 Force two-norm initial, final = 44.7798 0.000359491 Force max component initial, final = 42.7552 0.000252828 Final line search alpha, max atom move = 1 0.000252828 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90298 | 0.90298 | 0.90298 | 0.0 | 67.02 Neigh | 0.27903 | 0.27903 | 0.27903 | 0.0 | 20.71 Comm | 0.054455 | 0.054455 | 0.054455 | 0.0 | 4.04 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.06 Other | | 0.1098 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1946579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946579 -3018.2342 -3018.2342 14098.872 179.14459 -596.56101 42714.032 -3018.2342 0 1946600 -3018.5249 -3018.5249 -575.41539 -3053.0036 84.316191 1242.4412 -3018.5249 0 1946700 -3018.5606 -3018.5606 -449.76962 -1351.7188 332.58525 -330.17536 -3018.5606 0 1946800 -3018.5614 -3018.5614 23.991669 27.152416 25.075344 19.747248 -3018.5614 0 1946900 -3018.5614 -3018.5614 -4.3704533 -13.220669 -24.194831 24.30414 -3018.5614 0 1947000 -3018.5614 -3018.5614 6.5595147 2.2310944 2.3354078 15.112042 -3018.5614 0 1947100 -3018.5614 -3018.5614 0.77238571 -0.68629234 2.2076195 0.79582995 -3018.5614 0 1947200 -3018.5614 -3018.5614 0.0030047036 0.0022037145 0.0039392732 0.002871123 -3018.5614 0 1947300 -3018.5614 -3018.5614 -9.3849392e-05 0.0011750707 0.00080619203 -0.0022628109 -3018.5614 0 1947400 -3018.5614 -3018.5614 -1.2353215e-07 -9.4770741e-08 -1.4609632e-07 -1.2972939e-07 -3018.5614 0 1947438 -3018.5614 -3018.5614 -5.7829221e-08 -9.4244986e-08 -6.7668196e-09 -7.2475856e-08 -3018.5614 0 Loop time of 1.72954 on 1 procs for 859 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 = -3018.23415001 -3018.56144358 -3018.56144358 Force two-norm initial, final = 42.397 1.22824e-10 Force max component initial, final = 40.5782 8.95978e-11 Final line search alpha, max atom move = 1 8.95978e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2029 | 1.2029 | 1.2029 | 0.0 | 69.55 Neigh | 0.30118 | 0.30118 | 0.30118 | 0.0 | 17.41 Comm | 0.079985 | 0.079985 | 0.079985 | 0.0 | 4.62 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.06 Other | | 0.1441 | | | 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: 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 = 275 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 : 1947438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947438 -3016.2313 -3016.2313 12812.588 -413.09136 -246.50281 39097.358 -3016.2313 0 1947500 -3016.495 -3016.495 732.7327 -52.212492 -1161.4434 3411.854 -3016.495 0 1947600 -3016.5024 -3016.5024 -183.57895 -42.049007 -470.27639 -38.411458 -3016.5024 0 1947700 -3016.5026 -3016.5026 -223.03905 -432.47348 -157.59211 -79.051558 -3016.5026 0 1947800 -3016.5026 -3016.5026 9.6796234 10.42193 5.6406394 12.9763 -3016.5026 0 1947900 -3016.5026 -3016.5026 -2.581365 -0.60289986 -5.6458578 -1.4953372 -3016.5026 0 1948000 -3016.5026 -3016.5026 -0.43985067 -0.075834531 0.10968023 -1.3533977 -3016.5026 0 1948100 -3016.5026 -3016.5026 0.25411629 0.006409304 0.11927973 0.63665984 -3016.5026 0 Loop time of 1.30286 on 1 procs for 662 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 = -3016.23130328 -3016.50264632 -3016.50264632 Force two-norm initial, final = 38.7635 0.000702424 Force max component initial, final = 37.1653 0.000605185 Final line search alpha, max atom move = 1 0.000605185 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86078 | 0.86078 | 0.86078 | 0.0 | 66.07 Neigh | 0.28143 | 0.28143 | 0.28143 | 0.0 | 21.60 Comm | 0.054402 | 0.054402 | 0.054402 | 0.0 | 4.18 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.07 Other | | 0.1052 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 271 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 : 1948100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948100 -3014.5069 -3014.5069 11169.399 -1067.7445 -87.23547 34663.176 -3014.5069 0 1948200 -3014.718 -3014.718 -410.9322 -295.42393 -325.82402 -611.54864 -3014.718 0 1948300 -3014.719 -3014.719 -15.288905 -14.870545 -1.6341655 -29.362005 -3014.719 0 1948400 -3014.719 -3014.719 -6.0613179 14.251656 -25.473338 -6.9622719 -3014.719 0 1948500 -3014.719 -3014.719 -1.6036305 -5.4168571 -1.6384993 2.244465 -3014.719 0 1948600 -3014.719 -3014.719 2.9506239 4.6239849 3.8617515 0.36613538 -3014.719 0 1948700 -3014.719 -3014.719 0.0052055057 -0.4771351 1.3875522 -0.89480057 -3014.719 0 1948800 -3014.719 -3014.719 -0.44831253 -0.22770255 0.18129806 -1.2985331 -3014.719 0 1948900 -3014.719 -3014.719 0.0023427635 0.0017773371 0.0027829423 0.002468011 -3014.719 0 1949000 -3014.719 -3014.719 -0.00037593573 -0.00061587859 -0.00029424845 -0.00021768014 -3014.719 0 1949001 -3014.719 -3014.719 -5.9020036e-05 -4.4354198e-05 0.0010569006 -0.0011896065 -3014.719 0 Loop time of 1.68698 on 1 procs for 901 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 = -3014.50685635 -3014.71901796 -3014.71901796 Force two-norm initial, final = 34.3462 1.52083e-06 Force max component initial, final = 32.9696 1.13147e-06 Final line search alpha, max atom move = 1 1.13147e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 70.08 Neigh | 0.29187 | 0.29187 | 0.29187 | 0.0 | 17.30 Comm | 0.067826 | 0.067826 | 0.067826 | 0.0 | 4.02 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.07 Other | | 0.1436 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 271 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 : 1949001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949001 -3013.0502 -3013.0502 9355.0308 -1499.5667 25.50263 29539.156 -3013.0502 0 1949100 -3013.2051 -3013.2051 -630.76248 -704.45458 4.173758 -1192.0066 -3013.2051 0 1949200 -3013.2069 -3013.2069 -7.3856106 -79.630833 16.200307 41.273694 -3013.2069 0 1949300 -3013.2069 -3013.2069 42.760799 26.456197 46.721445 55.104755 -3013.2069 0 1949400 -3013.2069 -3013.2069 3.3135867 15.645443 0.14723404 -5.8519165 -3013.2069 0 1949500 -3013.2069 -3013.2069 -2.0363489 1.9344408 -4.4533417 -3.5901458 -3013.2069 0 1949600 -3013.2069 -3013.2069 -0.10924895 -0.0024056117 -0.22458054 -0.1007607 -3013.2069 0 1949700 -3013.2069 -3013.2069 -0.019093623 -0.12811678 0.0026900183 0.068145893 -3013.2069 0 1949800 -3013.2069 -3013.2069 -1.2762439e-06 -8.7666258e-05 -0.00012641167 0.0002102492 -3013.2069 0 1949900 -3013.2069 -3013.2069 2.1870476e-09 1.7065211e-06 -3.6883184e-06 1.9883584e-06 -3013.2069 0 1949921 -3013.2069 -3013.2069 2.9674585e-07 7.6197698e-07 1.1814206e-06 -1.05316e-06 -3013.2069 0 Loop time of 1.64522 on 1 procs for 920 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 = -3013.05020281 -3013.20692403 -3013.20692403 Force two-norm initial, final = 29.2903 1.67784e-09 Force max component initial, final = 28.1109 1.12476e-09 Final line search alpha, max atom move = 1 1.12476e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2088 | 1.2088 | 1.2088 | 0.0 | 73.47 Neigh | 0.21486 | 0.21486 | 0.21486 | 0.0 | 13.06 Comm | 0.063239 | 0.063239 | 0.063239 | 0.0 | 3.84 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.07 Other | | 0.157 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 207 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949921 -3011.8439 -3011.8439 7730.5634 -1568.6092 96.453928 24663.845 -3011.8439 0 1950000 -3011.9535 -3011.9535 -140.05156 -449.23915 236.05218 -206.96771 -3011.9535 0 1950100 -3011.9542 -3011.9542 -21.909363 -37.458209 -32.716529 4.4466496 -3011.9542 0 1950200 -3011.9543 -3011.9543 1.543564 -21.517514 24.656667 1.4915391 -3011.9543 0 1950300 -3011.9543 -3011.9543 -0.28396723 1.2251513 -0.24740578 -1.8296472 -3011.9543 0 1950400 -3011.9543 -3011.9543 -0.10837935 -0.01256574 -0.24301473 -0.069557563 -3011.9543 0 1950500 -3011.9543 -3011.9543 -0.0899366 -0.15025898 -0.15324123 0.033690407 -3011.9543 0 1950523 -3011.9543 -3011.9543 0.0076832099 0.0166751 0.018777739 -0.012403209 -3011.9543 0 Loop time of 1.21055 on 1 procs for 602 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 = -3011.84389561 -3011.95427038 -3011.95427038 Force two-norm initial, final = 24.4627 4.24759e-05 Force max component initial, final = 23.4822 1.78844e-05 Final line search alpha, max atom move = 1 1.78844e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78949 | 0.78949 | 0.78949 | 0.0 | 65.22 Neigh | 0.25922 | 0.25922 | 0.25922 | 0.0 | 21.41 Comm | 0.065424 | 0.065424 | 0.065424 | 0.0 | 5.40 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.07 Other | | 0.09544 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 238 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950523 -3010.8758 -3010.8758 6055.3165 -1674.1606 18.509494 19821.601 -3010.8758 0 1950600 -3010.9473 -3010.9473 116.52715 568.97116 721.67286 -941.06258 -3010.9473 0 1950700 -3010.9482 -3010.9482 -46.714652 115.87238 -195.37905 -60.637291 -3010.9482 0 1950800 -3010.9482 -3010.9482 -13.739087 -2.5830811 -14.346767 -24.287414 -3010.9482 0 1950900 -3010.9482 -3010.9482 -6.7282272 -9.9152379 -1.3660025 -8.9034411 -3010.9482 0 1951000 -3010.9482 -3010.9482 -0.85511673 -2.787538 0.57831973 -0.3561319 -3010.9482 0 1951100 -3010.9482 -3010.9482 0.059351271 -0.38231125 0.17484211 0.38552295 -3010.9482 0 1951148 -3010.9482 -3010.9482 -0.0052630403 -0.0098571886 -0.011593536 0.0056616038 -3010.9482 0 Loop time of 1.31546 on 1 procs for 625 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 = -3010.87581647 -3010.94823319 -3010.94823319 Force two-norm initial, final = 19.6853 3.055e-05 Force max component initial, final = 18.8795 1.10457e-05 Final line search alpha, max atom move = 1 1.10457e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89219 | 0.89219 | 0.89219 | 0.0 | 67.82 Neigh | 0.25583 | 0.25583 | 0.25583 | 0.0 | 19.45 Comm | 0.051451 | 0.051451 | 0.051451 | 0.0 | 3.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.115 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1951148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951148 -3010.1312 -3010.1312 4727.2599 -1199.8263 73.070409 15308.536 -3010.1312 0 1951200 -3010.1723 -3010.1723 99.133177 9.407322 -76.23836 364.23057 -3010.1723 0 1951300 -3010.1748 -3010.1748 -296.9755 -422.46481 261.56254 -730.02424 -3010.1748 0 1951400 -3010.1749 -3010.1749 1.1452139 1.6793357 12.465552 -10.709246 -3010.1749 0 1951500 -3010.1749 -3010.1749 -1.2241603 -1.5087341 -0.12091149 -2.0428351 -3010.1749 0 1951600 -3010.1749 -3010.1749 1.5481451 1.6690419 1.627788 1.3476055 -3010.1749 0 1951700 -3010.1749 -3010.1749 -0.44646638 -0.68903875 -0.83804615 0.18768575 -3010.1749 0 1951800 -3010.1749 -3010.1749 -0.10581926 -0.32456732 0.04354107 -0.036431539 -3010.1749 0 1951900 -3010.1749 -3010.1749 -0.020300045 -0.076308314 -0.054930536 0.070338716 -3010.1749 0 1952000 -3010.1749 -3010.1749 -1.0624208e-07 0.0012305054 -0.00055446907 -0.00067635507 -3010.1749 0 1952100 -3010.1749 -3010.1749 -7.3453437e-05 3.2305433e-06 -9.8147126e-05 -0.00012544373 -3010.1749 0 1952159 -3010.1749 -3010.1749 7.2285563e-06 5.0055906e-06 1.0692379e-05 5.987699e-06 -3010.1749 0 Loop time of 1.82386 on 1 procs for 1011 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 = -3010.13121804 -3010.17487884 -3010.17487884 Force two-norm initial, final = 15.1897 1.32118e-08 Force max component initial, final = 14.5856 1.01898e-08 Final line search alpha, max atom move = 1 1.01898e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3227 | 1.3227 | 1.3227 | 0.0 | 72.52 Neigh | 0.26171 | 0.26171 | 0.26171 | 0.0 | 14.35 Comm | 0.084358 | 0.084358 | 0.084358 | 0.0 | 4.63 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.06 Other | | 0.1537 | | | 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: 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 = 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 : 1952159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952159 -3009.5998 -3009.5998 3272.7406 -969.00613 8.4056438 10778.822 -3009.5998 0 1952200 -3009.621 -3009.621 -1128.5732 -2167.0367 -1241.8243 23.141542 -3009.621 0 1952300 -3009.622 -3009.622 -68.718749 -210.56476 -14.003335 18.411845 -3009.622 0 1952400 -3009.6221 -3009.6221 -12.982766 -19.905027 11.247698 -30.29097 -3009.6221 0 1952500 -3009.6221 -3009.6221 -1.105819 -1.2725235 -1.1588603 -0.88607319 -3009.6221 0 1952600 -3009.6221 -3009.6221 0.12791509 -0.0057415057 0.72241023 -0.33292346 -3009.6221 0 1952700 -3009.6221 -3009.6221 -0.063320843 -0.17777464 0.088774839 -0.10096272 -3009.6221 0 1952800 -3009.6221 -3009.6221 -0.00029649898 -0.007579967 0.0081170324 -0.0014265623 -3009.6221 0 1952900 -3009.6221 -3009.6221 -2.2733729e-05 -2.56137e-05 -1.9310298e-05 -2.3277188e-05 -3009.6221 0 1952935 -3009.6221 -3009.6221 9.9914172e-08 -3.6192376e-07 -5.8504944e-07 1.2467157e-06 -3009.6221 0 Loop time of 1.33486 on 1 procs for 776 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 = -3009.59977092 -3009.6220538 -3009.6220538 Force two-norm initial, final = 10.7097 1.38343e-09 Force max component initial, final = 10.2725 1.18815e-09 Final line search alpha, max atom move = 1 1.18815e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99011 | 0.99011 | 0.99011 | 0.0 | 74.17 Neigh | 0.17226 | 0.17226 | 0.17226 | 0.0 | 12.90 Comm | 0.051484 | 0.051484 | 0.051484 | 0.0 | 3.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.12 | | | 8.99 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: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 160 Dangerous builds = 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 : 1952935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952935 -3009.2755 -3009.2755 1959.1586 -690.34174 35.368027 6532.4494 -3009.2755 0 1953000 -3009.2836 -3009.2836 -7.6588438 24.558781 -156.05362 108.51831 -3009.2836 0 1953100 -3009.2839 -3009.2839 -4.5343577 -10.956924 -3.1205576 0.47440817 -3009.2839 0 1953200 -3009.2839 -3009.2839 1.9143365 2.0926491 2.4449365 1.205424 -3009.2839 0 1953300 -3009.2839 -3009.2839 -2.5199665 -2.5185133 0.05553074 -5.0969168 -3009.2839 0 1953342 -3009.2839 -3009.2839 0.034441161 0.056748062 -0.034724506 0.081299927 -3009.2839 0 Loop time of 0.784206 on 1 procs for 407 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 = -3009.27548535 -3009.2838749 -3009.2838749 Force two-norm initial, final = 6.50206 0.000120192 Force max component initial, final = 6.22672 7.74952e-05 Final line search alpha, max atom move = 1 7.74952e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51686 | 0.51686 | 0.51686 | 0.0 | 65.91 Neigh | 0.15655 | 0.15655 | 0.15655 | 0.0 | 19.96 Comm | 0.030942 | 0.030942 | 0.030942 | 0.0 | 3.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.06 Other | | 0.07922 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 134 Dangerous builds = 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 : 1953342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953342 -3009.1509 -3009.1509 834.58162 -18.996247 -72.16059 2594.9017 -3009.1509 0 1953400 -3009.1522 -3009.1522 8.1380218 22.465211 10.247114 -8.2982594 -3009.1522 0 1953500 -3009.1522 -3009.1522 4.3321814 2.146673 12.350648 -1.5007771 -3009.1522 0 1953600 -3009.1522 -3009.1522 -0.069885537 -3.2731701 -4.3772615 7.4407749 -3009.1522 0 1953670 -3009.1522 -3009.1522 0.38263529 0.35390684 0.32084531 0.47315371 -3009.1522 0 Loop time of 0.607153 on 1 procs for 328 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 = -3009.15090418 -3009.15220391 -3009.15220391 Force two-norm initial, final = 2.56555 0.000778436 Force max component initial, final = 2.47374 0.000451062 Final line search alpha, max atom move = 1 0.000451062 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4073 | 0.4073 | 0.4073 | 0.0 | 67.08 Neigh | 0.12266 | 0.12266 | 0.12266 | 0.0 | 20.20 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 4.19 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.07 Other | | 0.05122 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1953670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953670 -3009.2256 -3009.2256 -483.28897 71.584807 -74.612341 -1446.8394 -3009.2256 0 1953700 -3009.2259 -3009.2259 -101.91469 -271.47863 -10.910108 -23.355329 -3009.2259 0 1953800 -3009.226 -3009.226 0.039160766 -0.99984354 5.0765242 -3.9591983 -3009.226 0 1953900 -3009.226 -3009.226 -1.5534014 -2.6330613 -1.8768529 -0.15029008 -3009.226 0 1954000 -3009.226 -3009.226 0.23989711 -0.47743047 0.69235493 0.50476687 -3009.226 0 1954100 -3009.226 -3009.226 -0.014432905 -0.01043584 -0.012742368 -0.020120508 -3009.226 0 1954127 -3009.226 -3009.226 -0.023165698 -0.01115449 0.040519841 -0.098862445 -3009.226 0 Loop time of 0.785822 on 1 procs for 457 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 = -3009.22555465 -3009.22596186 -3009.22596186 Force two-norm initial, final = 1.43249 0.000102647 Force max component initial, final = 1.37935 9.42504e-05 Final line search alpha, max atom move = 1 9.42504e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58033 | 0.58033 | 0.58033 | 0.0 | 73.85 Neigh | 0.10025 | 0.10025 | 0.10025 | 0.0 | 12.76 Comm | 0.031101 | 0.031101 | 0.031101 | 0.0 | 3.96 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.07 Other | | 0.07345 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954127 -3009.4985 -3009.4985 -1590.3772 487.67562 -62.29045 -5196.5168 -3009.4985 0 1954200 -3009.504 -3009.504 -77.392154 -344.56066 25.226916 87.157278 -3009.504 0 1954300 -3009.5041 -3009.5041 -1.737951 -2.5360371 12.876396 -15.554211 -3009.5041 0 1954400 -3009.5041 -3009.5041 -8.1565534 -8.9406362 -7.2416742 -8.2873498 -3009.5041 0 1954500 -3009.5041 -3009.5041 -0.47398004 0.38022547 -0.72767047 -1.0744951 -3009.5041 0 1954600 -3009.5041 -3009.5041 0.18376309 0.3450978 0.11448015 0.091711325 -3009.5041 0 1954700 -3009.5041 -3009.5041 0.047750022 -0.054651135 0.12432532 0.073575875 -3009.5041 0 1954786 -3009.5041 -3009.5041 0.011967913 -0.0039515316 0.019817054 0.020038217 -3009.5041 0 Loop time of 1.52767 on 1 procs for 659 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 = -3009.49849667 -3009.50409846 -3009.50409846 Force two-norm initial, final = 5.16627 4.44302e-05 Force max component initial, final = 4.95397 1.91029e-05 Final line search alpha, max atom move = 1 1.91029e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 76.57 Neigh | 0.13601 | 0.13601 | 0.13601 | 0.0 | 8.90 Comm | 0.090922 | 0.090922 | 0.090922 | 0.0 | 5.95 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.05 Other | | 0.13 | | | 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: 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 = 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 : 1954786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954786 -3009.9775 -3009.9775 -2818.1735 719.0745 -169.69045 -9003.9045 -3009.9775 0 1954800 -3009.9912 -3009.9912 -461.67166 1751.3274 -2122.7231 -1013.6192 -3009.9912 0 1954900 -3009.9945 -3009.9945 53.978672 274.47229 -215.80725 103.27098 -3009.9945 0 1955000 -3009.9945 -3009.9945 1.1133235 -7.0892137 15.406513 -4.9773287 -3009.9945 0 1955100 -3009.9945 -3009.9945 10.318298 10.368664 -5.6812099 26.267439 -3009.9945 0 1955200 -3009.9945 -3009.9945 -0.059498095 -0.096068977 1.4876425 -1.5700678 -3009.9945 0 1955300 -3009.9945 -3009.9945 0.10340198 0.18680588 0.065556766 0.057843308 -3009.9945 0 1955400 -3009.9945 -3009.9945 -0.00055029841 -0.020496563 0.01590939 0.0029362782 -3009.9945 0 1955404 -3009.9945 -3009.9945 -0.011362123 -0.039557068 0.0016014498 0.0038692497 -3009.9945 0 Loop time of 1.89626 on 1 procs for 618 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 = -3009.97754771 -3009.99453329 -3009.99453329 Force two-norm initial, final = 8.93879 3.80923e-05 Force max component initial, final = 8.58284 3.77004e-05 Final line search alpha, max atom move = 1 3.77004e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 72.10 Neigh | 0.30232 | 0.30232 | 0.30232 | 0.0 | 15.94 Comm | 0.084964 | 0.084964 | 0.084964 | 0.0 | 4.48 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.016922 | 0.016922 | 0.016922 | 0.0 | 0.89 Other | | 0.1247 | | | 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: 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 = 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 : 1955404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955404 -3010.6693 -3010.6693 -3963.8226 984.81491 -62.785538 -12813.497 -3010.6693 0 1955500 -3010.7037 -3010.7037 77.209751 424.19654 96.9383 -289.50558 -3010.7037 0 1955600 -3010.7039 -3010.7039 43.414362 18.932356 38.140572 73.170158 -3010.7039 0 1955700 -3010.704 -3010.704 -0.085516322 0.58742353 0.34482064 -1.1887931 -3010.704 0 1955800 -3010.704 -3010.704 -1.160474 -0.27611073 -0.82360895 -2.3817023 -3010.704 0 1955835 -3010.704 -3010.704 -0.00034156348 -0.12335973 0.1028865 0.019448545 -3010.704 0 Loop time of 0.931192 on 1 procs for 431 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 = -3010.66930804 -3010.70397061 -3010.70397061 Force two-norm initial, final = 12.7099 0.000308862 Force max component initial, final = 12.2122 0.000117541 Final line search alpha, max atom move = 1 0.000117541 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58657 | 0.58657 | 0.58657 | 0.0 | 62.99 Neigh | 0.22886 | 0.22886 | 0.22886 | 0.0 | 24.58 Comm | 0.039431 | 0.039431 | 0.039431 | 0.0 | 4.23 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.07561 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1955835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955835 -3011.5827 -3011.5827 -5138.373 1180.4267 -88.09761 -16507.448 -3011.5827 0 1955900 -3011.6397 -3011.6397 -1084.7924 -3102.8052 -454.11388 302.54193 -3011.6397 0 1956000 -3011.6415 -3011.6415 -7.0752132 11.079633 9.6320755 -41.937349 -3011.6415 0 1956100 -3011.6415 -3011.6415 -7.2230772 -7.5092117 -3.555177 -10.604843 -3011.6415 0 1956200 -3011.6415 -3011.6415 0.41931589 0.065161331 3.3656575 -2.1728712 -3011.6415 0 1956300 -3011.6415 -3011.6415 0.43608666 -0.57411659 3.7324052 -1.8500287 -3011.6415 0 1956400 -3011.6415 -3011.6415 0.70830482 -0.17025564 1.5278247 0.76734543 -3011.6415 0 1956500 -3011.6415 -3011.6415 0.18743778 0.088324642 0.3672127 0.10677601 -3011.6415 0 1956600 -3011.6415 -3011.6415 -0.0007450716 -0.0029427707 0.00012277218 0.00058478375 -3011.6415 0 1956700 -3011.6415 -3011.6415 5.5891104e-05 -0.00017278297 -0.00022748483 0.00056794112 -3011.6415 0 1956800 -3011.6415 -3011.6415 -3.8936207e-06 -1.4076734e-05 6.9440629e-05 -6.7044757e-05 -3011.6415 0 1956900 -3011.6415 -3011.6415 -2.5450289e-06 -1.6777518e-06 -3.0085509e-06 -2.948784e-06 -3011.6415 0 1956939 -3011.6415 -3011.6415 -2.597427e-07 -3.8276683e-07 -1.637472e-07 -2.3271406e-07 -3011.6415 0 Loop time of 2.11804 on 1 procs for 1104 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 = -3011.58273159 -3011.64149648 -3011.64149648 Force two-norm initial, final = 16.371 4.91571e-10 Force max component initial, final = 15.7291 3.64597e-10 Final line search alpha, max atom move = 1 3.64597e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.563 | 1.563 | 1.563 | 0.0 | 73.79 Neigh | 0.27441 | 0.27441 | 0.27441 | 0.0 | 12.96 Comm | 0.081602 | 0.081602 | 0.081602 | 0.0 | 3.85 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.07 Other | | 0.1973 | | | 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: 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 = 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 : 1956939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956939 -3012.7316 -3012.7316 -6249.307 1356.7631 12.554572 -20117.239 -3012.7316 0 1957000 -3012.8172 -3012.8172 129.5094 20.301542 151.63648 216.59017 -3012.8172 0 1957100 -3012.8209 -3012.8209 40.313532 51.663389 50.249521 19.027686 -3012.8209 0 1957200 -3012.8209 -3012.8209 -7.0840458 -9.0823129 -8.1444623 -4.0253622 -3012.8209 0 1957300 -3012.8209 -3012.8209 -10.106251 18.064777 -0.99312828 -47.390402 -3012.8209 0 1957400 -3012.8209 -3012.8209 -1.8211608 -0.42633759 2.1520071 -7.189152 -3012.8209 0 1957500 -3012.8209 -3012.8209 -0.046884421 -0.061022466 -0.082281352 0.0026505533 -3012.8209 0 1957600 -3012.8209 -3012.8209 -0.048713158 -0.0067707869 -0.068078791 -0.071289897 -3012.8209 0 1957700 -3012.8209 -3012.8209 0.00020106787 -0.0022520475 0.0029479775 -9.2726374e-05 -3012.8209 0 1957800 -3012.8209 -3012.8209 -2.1895047e-07 -3.3048452e-06 3.49776e-06 -8.4976617e-07 -3012.8209 0 1957809 -3012.8209 -3012.8209 2.4417724e-06 2.038767e-06 1.8461132e-06 3.4404369e-06 -3012.8209 0 Loop time of 1.79189 on 1 procs for 870 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 = -3012.73155578 -3012.82094222 -3012.82094222 Force two-norm initial, final = 19.9522 4.49086e-09 Force max component initial, final = 19.1628 3.2772e-09 Final line search alpha, max atom move = 1 3.2772e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2982 | 1.2982 | 1.2982 | 0.0 | 72.45 Neigh | 0.26879 | 0.26879 | 0.26879 | 0.0 | 15.00 Comm | 0.067511 | 0.067511 | 0.067511 | 0.0 | 3.77 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.07 Other | | 0.1559 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 216 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957809 -3014.1299 -3014.1299 -7473.2776 1295.8656 -14.054762 -23701.644 -3014.1299 0 1957900 -3014.2553 -3014.2553 -67.911057 48.638073 -155.85915 -96.512093 -3014.2553 0 1958000 -3014.2567 -3014.2567 4.730245 24.543277 -103.85654 93.503994 -3014.2567 0 1958100 -3014.2568 -3014.2568 41.18463 52.071678 27.261463 44.22075 -3014.2568 0 1958200 -3014.2568 -3014.2568 0.77356506 2.1752641 -1.1112559 1.256687 -3014.2568 0 1958300 -3014.2568 -3014.2568 8.2534256 11.922771 -5.8732501 18.710756 -3014.2568 0 1958400 -3014.2568 -3014.2568 -0.32607862 0.17073417 -0.7463653 -0.40260475 -3014.2568 0 1958500 -3014.2568 -3014.2568 0.079662309 -0.035494851 0.2035169 0.070964877 -3014.2568 0 1958600 -3014.2568 -3014.2568 -0.0042631378 0.00050679442 0.003508003 -0.016804211 -3014.2568 0 1958700 -3014.2568 -3014.2568 -7.7268228e-06 -8.8393605e-06 -8.201016e-06 -6.140092e-06 -3014.2568 0 1958750 -3014.2568 -3014.2568 1.2874597e-07 5.0959981e-07 -2.5545948e-07 1.3209757e-07 -3014.2568 0 Loop time of 2.09485 on 1 procs for 941 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 = -3014.12987855 -3014.25675504 -3014.25675504 Force two-norm initial, final = 23.4971 8.24189e-10 Force max component initial, final = 22.5687 4.85e-10 Final line search alpha, max atom move = 1 4.85e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.536 | 1.536 | 1.536 | 0.0 | 73.32 Neigh | 0.26645 | 0.26645 | 0.26645 | 0.0 | 12.72 Comm | 0.084193 | 0.084193 | 0.084193 | 0.0 | 4.02 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.06 Other | | 0.2066 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1958750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958750 -3015.7899 -3015.7899 -8718.0802 1017.6705 9.7142499 -27181.625 -3015.7899 0 1958800 -3015.9525 -3015.9525 -451.46512 -2476.7194 1236.9528 -114.62876 -3015.9525 0 1958900 -3015.9605 -3015.9605 20.428835 40.610244 -101.80348 122.47974 -3015.9605 0 1959000 -3015.9606 -3015.9606 6.0475453 5.0659883 8.8816611 4.1949867 -3015.9606 0 1959100 -3015.9606 -3015.9606 29.778525 64.716389 20.903284 3.7159036 -3015.9606 0 1959200 -3015.9606 -3015.9606 -2.7971262 3.0808854 -5.6737925 -5.7984716 -3015.9606 0 1959300 -3015.9606 -3015.9606 -0.29443393 0.066492398 -0.35434776 -0.59544641 -3015.9606 0 1959400 -3015.9606 -3015.9606 -0.03795043 -0.042273678 -0.029443047 -0.042134565 -3015.9606 0 1959500 -3015.9606 -3015.9606 6.8597258e-05 -0.015046425 0.013973458 0.0012787589 -3015.9606 0 1959544 -3015.9606 -3015.9606 -0.00044469775 -0.00043970477 -0.00039651204 -0.00049787644 -3015.9606 0 Loop time of 1.47262 on 1 procs for 794 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 = -3015.7899252 -3015.96057355 -3015.96057355 Force two-norm initial, final = 26.9355 7.62722e-07 Force max component initial, final = 25.8708 4.73871e-07 Final line search alpha, max atom move = 1 4.73871e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9956 | 0.9956 | 0.9956 | 0.0 | 67.61 Neigh | 0.29141 | 0.29141 | 0.29141 | 0.0 | 19.79 Comm | 0.059904 | 0.059904 | 0.059904 | 0.0 | 4.07 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.1246 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1959544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959544 -3017.7187 -3017.7187 -9977.4687 557.45244 145.45201 -30635.311 -3017.7187 0 1959600 -3017.9296 -3017.9296 874.25332 679.85061 851.85551 1091.0538 -3017.9296 0 1959700 -3017.938 -3017.938 -273.12175 -456.17837 -376.31656 13.129689 -3017.938 0 1959800 -3017.9381 -3017.9381 -9.3322033 -21.467228 -0.11788961 -6.4114927 -3017.9381 0 1959900 -3017.9381 -3017.9381 4.8604367 6.7648955 3.0303247 4.78609 -3017.9381 0 1960000 -3017.9381 -3017.9381 2.401108 1.8308918 0.76597995 4.6064521 -3017.9381 0 1960100 -3017.9381 -3017.9381 -0.034231827 -0.31306605 -0.12588308 0.33625366 -3017.9381 0 1960155 -3017.9381 -3017.9381 -0.34537423 -0.43323045 -0.1085244 -0.49436783 -3017.9381 0 Loop time of 1.3697 on 1 procs for 611 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 = -3017.71871993 -3017.93809125 -3017.93809125 Force two-norm initial, final = 30.339 0.000754152 Force max component initial, final = 29.1431 0.000470297 Final line search alpha, max atom move = 1 0.000470297 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91084 | 0.91084 | 0.91084 | 0.0 | 66.50 Neigh | 0.29561 | 0.29561 | 0.29561 | 0.0 | 21.58 Comm | 0.04912 | 0.04912 | 0.04912 | 0.0 | 3.59 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.1132 | | | 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: 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 = 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 : 1960155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960155 -3019.9109 -3019.9109 -10981.47 -150.08645 341.30715 -33135.632 -3019.9109 0 1960200 -3020.1629 -3020.1629 -835.23505 -701.10648 -1481.2507 -323.34793 -3020.1629 0 1960300 -3020.1763 -3020.1763 -68.131049 316.51663 46.627288 -567.53707 -3020.1763 0 1960400 -3020.1769 -3020.1769 -137.66624 -227.61477 18.432836 -203.81677 -3020.1769 0 1960500 -3020.177 -3020.177 -4.0862519 0.96663868 -6.4354447 -6.7899497 -3020.177 0 1960600 -3020.177 -3020.177 -1.388804 -4.6579615 0.20195088 0.28959851 -3020.177 0 1960700 -3020.177 -3020.177 -0.34492341 1.0853547 -0.97935453 -1.1407704 -3020.177 0 1960800 -3020.177 -3020.177 -0.00061102489 -0.0054126804 -0.0037678453 0.007347451 -3020.177 0 1960900 -3020.177 -3020.177 2.7919877e-05 -0.00010907906 -3.0073742e-05 0.00022291243 -3020.177 0 1960938 -3020.177 -3020.177 -1.3519609e-06 -9.5997838e-07 6.0135635e-06 -9.109468e-06 -3020.177 0 Loop time of 3.06635 on 1 procs for 783 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 = -3019.91091949 -3020.17695715 -3020.17695715 Force two-norm initial, final = 32.8493 1.22591e-08 Force max component initial, final = 31.5036 8.66113e-09 Final line search alpha, max atom move = 1 8.66113e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1657 | 2.1657 | 2.1657 | 0.0 | 70.63 Neigh | 0.50055 | 0.50055 | 0.50055 | 0.0 | 16.32 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 3.72 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.03 Other | | 0.2848 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1960938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960938 -3022.328 -3022.328 -11826.023 -1153.3512 674.35932 -34999.076 -3022.328 0 1961000 -3022.6246 -3022.6246 406.64051 1450.6783 -834.26902 603.51225 -3022.6246 0 1961100 -3022.632 -3022.632 -11.173192 131.81032 -26.126852 -139.20305 -3022.632 0 1961200 -3022.6322 -3022.6322 -42.21122 -34.895936 -7.5206486 -84.217074 -3022.6322 0 1961300 -3022.6322 -3022.6322 -9.3275673 -13.103026 -56.359114 41.479439 -3022.6322 0 1961400 -3022.6322 -3022.6322 -8.048576 61.201876 -10.532069 -74.815535 -3022.6322 0 1961500 -3022.6322 -3022.6322 -4.6962719 -12.762312 7.0587607 -8.3852643 -3022.6322 0 1961600 -3022.6322 -3022.6322 1.0443407 1.3123911 1.1653185 0.65531251 -3022.6322 0 1961700 -3022.6322 -3022.6322 -0.1139003 0.11484776 0.027618125 -0.48416679 -3022.6322 0 1961800 -3022.6322 -3022.6322 0.00018281386 -0.015449775 0.012915485 0.0030827316 -3022.6322 0 1961869 -3022.6322 -3022.6322 -0.00021682461 -0.0098387488 0.0021720923 0.0070161827 -3022.6322 0 Loop time of 2.02117 on 1 procs for 931 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 = -3022.32799258 -3022.63222272 -3022.63222272 Force two-norm initial, final = 34.7429 1.17476e-05 Force max component initial, final = 33.2549 9.3414e-06 Final line search alpha, max atom move = 1 9.3414e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 66.56 Neigh | 0.41177 | 0.41177 | 0.41177 | 0.0 | 20.37 Comm | 0.070583 | 0.070583 | 0.070583 | 0.0 | 3.49 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.06 Other | | 0.1922 | | | 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 350 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 : 1961869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961869 -3024.8827 -3024.8827 -12124.095 -2437.0538 1457.1328 -35392.364 -3024.8827 0 1961900 -3025.1751 -3025.1751 -7385.677 -9031.1223 -6114.1543 -7011.7546 -3025.1751 0 1962000 -3025.2004 -3025.2004 183.6319 46.615504 -814.68319 1318.9634 -3025.2004 0 1962100 -3025.2021 -3025.2021 10.689541 24.151685 -19.177055 27.093994 -3025.2021 0 1962200 -3025.2022 -3025.2022 -96.684158 22.663805 -165.80273 -146.91355 -3025.2022 0 1962300 -3025.2022 -3025.2022 -6.4607489 -23.045757 19.849478 -16.185967 -3025.2022 0 1962400 -3025.2022 -3025.2022 -0.68616088 -2.6145835 2.015615 -1.4595141 -3025.2022 0 1962500 -3025.2022 -3025.2022 -0.094725068 -0.15864328 -0.2496711 0.12413917 -3025.2022 0 1962524 -3025.2022 -3025.2022 0.0016155255 0.01068924 -0.007236483 0.0013938196 -3025.2022 0 Loop time of 1.77639 on 1 procs for 655 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 = -3024.88265587 -3025.20220127 -3025.20220127 Force two-norm initial, final = 35.2454 1.93166e-05 Force max component initial, final = 33.6072 1.01424e-05 Final line search alpha, max atom move = 1 1.01424e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 63.85 Neigh | 0.39868 | 0.39868 | 0.39868 | 0.0 | 22.44 Comm | 0.091897 | 0.091897 | 0.091897 | 0.0 | 5.17 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.05 Other | | 0.1504 | | | 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: 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 = 307 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962524 -3027.4144 -3027.4144 -11763.912 -4127.0735 2477.603 -33642.266 -3027.4144 0 1962600 -3027.7021 -3027.7021 377.21365 -539.91701 1227.5732 443.98479 -3027.7021 0 1962700 -3027.7079 -3027.7079 -142.87838 -436.79203 -77.44553 85.602427 -3027.7079 0 1962800 -3027.708 -3027.708 18.737833 5.4162526 21.557826 29.239419 -3027.708 0 1962900 -3027.708 -3027.708 -90.556101 -53.893903 -101.75298 -116.02142 -3027.708 0 1963000 -3027.708 -3027.708 -1.2210326 0.51114875 -2.4766708 -1.6975757 -3027.708 0 1963100 -3027.708 -3027.708 -0.054883291 2.8758056 -3.6680514 0.6275959 -3027.708 0 1963200 -3027.708 -3027.708 0.31121298 0.56738984 0.79738882 -0.43113972 -3027.708 0 1963300 -3027.708 -3027.708 -0.0013946644 -0.00045384803 0.0027533023 -0.0064834476 -3027.708 0 1963400 -3027.708 -3027.708 -0.00040330502 -0.00016708698 0.00018214596 -0.001224974 -3027.708 0 1963500 -3027.708 -3027.708 -0.00019540003 -0.00022354496 -0.00011314637 -0.00024950877 -3027.708 0 1963600 -3027.708 -3027.708 5.5853201e-06 -6.0816486e-06 1.4170854e-05 8.6667551e-06 -3027.708 0 1963700 -3027.708 -3027.708 -3.9387678e-07 -2.770248e-07 -5.5364097e-07 -3.5096459e-07 -3027.708 0 1963800 -3027.708 -3027.708 -2.8690222e-08 6.9798823e-09 3.2527805e-08 -1.2557835e-07 -3027.708 0 1963823 -3027.708 -3027.708 -3.0176774e-08 3.3391852e-07 -1.5014856e-07 -2.7430028e-07 -3027.708 0 Loop time of 2.60994 on 1 procs for 1299 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 = -3027.41444828 -3027.70801596 -3027.70801596 Force two-norm initial, final = 33.7472 4.68759e-10 Force max component initial, final = 31.9251 3.16663e-10 Final line search alpha, max atom move = 1 3.16663e-10 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8526 | 1.8526 | 1.8526 | 0.0 | 70.98 Neigh | 0.40337 | 0.40337 | 0.40337 | 0.0 | 15.46 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 4.38 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.06 Other | | 0.2375 | | | 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: 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 = 310 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 : 1963823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963823 -3029.6686 -3029.6686 -10567.251 -6097.0877 3728.0129 -29332.679 -3029.6686 0 1963900 -3029.8848 -3029.8848 -906.84065 -1831.2645 -716.99681 -172.2606 -3029.8848 0 1964000 -3029.8882 -3029.8882 0.76637357 -42.051235 58.785613 -14.435257 -3029.8882 0 1964100 -3029.8883 -3029.8883 -12.342234 -41.553182 -9.0600191 13.586498 -3029.8883 0 1964200 -3029.8883 -3029.8883 -0.61839285 -1.2635334 -0.70931025 0.11766515 -3029.8883 0 1964300 -3029.8883 -3029.8883 0.64060153 1.2744188 0.43279784 0.21458791 -3029.8883 0 1964400 -3029.8883 -3029.8883 -0.060393458 0.058958186 -0.87150117 0.63136261 -3029.8883 0 1964481 -3029.8883 -3029.8883 -0.48923291 -0.546086 -0.70189615 -0.21971659 -3029.8883 0 Loop time of 1.56517 on 1 procs for 658 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 = -3029.66855136 -3029.88825841 -3029.88825841 Force two-norm initial, final = 29.9225 0.00101731 Force max component initial, final = 27.8193 0.000665288 Final line search alpha, max atom move = 1 0.000665288 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99362 | 0.99362 | 0.99362 | 0.0 | 63.48 Neigh | 0.39935 | 0.39935 | 0.39935 | 0.0 | 25.52 Comm | 0.055266 | 0.055266 | 0.055266 | 0.0 | 3.53 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.05 Other | | 0.116 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1964481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964481 -3031.3403 -3031.3403 -7953.2947 -8328.7908 5615.7574 -21146.851 -3031.3403 0 1964500 -3031.4362 -3031.4362 419.73741 -1698.0268 1582.0099 1375.2291 -3031.4362 0 1964600 -3031.4528 -3031.4528 301.4604 281.20588 286.95363 336.2217 -3031.4528 0 1964700 -3031.4535 -3031.4535 18.786572 71.70588 10.692904 -26.039067 -3031.4535 0 1964800 -3031.4535 -3031.4535 3.4166672 4.745225 4.3559001 1.1488765 -3031.4535 0 1964900 -3031.4535 -3031.4535 -0.76219791 -1.7098302 0.25621419 -0.83297776 -3031.4535 0 1965000 -3031.4535 -3031.4535 0.21288488 0.391029 0.60595228 -0.35832663 -3031.4535 0 1965100 -3031.4535 -3031.4535 0.37413117 0.54584991 0.47937664 0.097166962 -3031.4535 0 1965200 -3031.4535 -3031.4535 -0.20755254 -0.10732595 -0.07418313 -0.44114853 -3031.4535 0 1965300 -3031.4535 -3031.4535 -0.0058286119 -0.020272349 -0.0023921424 0.0051786559 -3031.4535 0 1965400 -3031.4535 -3031.4535 -0.013863721 1.5206996e-05 -0.024555958 -0.01705041 -3031.4535 0 1965500 -3031.4535 -3031.4535 -9.2102305e-05 -0.00060505961 -0.00020582618 0.00053457888 -3031.4535 0 1965600 -3031.4535 -3031.4535 -4.4715092e-05 -2.7407054e-05 -3.4387763e-05 -7.2350458e-05 -3031.4535 0 1965671 -3031.4535 -3031.4535 -6.6908976e-08 -4.579554e-08 4.388472e-08 -1.9881611e-07 -3031.4535 0 Loop time of 2.06692 on 1 procs for 1190 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 = -3031.34032875 -3031.45351463 -3031.45351463 Force two-norm initial, final = 23.0834 5.70729e-10 Force max component initial, final = 20.0461 1.88485e-10 Final line search alpha, max atom move = 1 1.88485e-10 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5291 | 1.5291 | 1.5291 | 0.0 | 73.98 Neigh | 0.26239 | 0.26239 | 0.26239 | 0.0 | 12.69 Comm | 0.081696 | 0.081696 | 0.081696 | 0.0 | 3.95 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.02 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.07 Other | | 0.1919 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1965671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965671 -3032.1815 -3032.1815 -3768.7686 -8773.1211 7618.5228 -10151.707 -3032.1815 0 1965700 -3032.2071 -3032.2071 1195.8774 2670.6096 963.53314 -46.510351 -3032.2071 0 1965800 -3032.209 -3032.209 -145.35953 6.5161928 -221.56198 -221.03281 -3032.209 0 1965900 -3032.209 -3032.209 -7.2858865 -9.5826082 -2.9495362 -9.3255151 -3032.209 0 1966000 -3032.209 -3032.209 15.635256 3.1403572 18.993746 24.771666 -3032.209 0 1966100 -3032.209 -3032.209 -0.49727603 -1.2474055 -2.4498692 2.2054466 -3032.209 0 1966200 -3032.209 -3032.209 0.99899714 1.6502509 -0.27384776 1.6205883 -3032.209 0 1966300 -3032.209 -3032.209 -0.11732289 0.062991108 -0.014428662 -0.4005311 -3032.209 0 1966400 -3032.209 -3032.209 0.0013897032 -0.017073659 0.034553583 -0.013310814 -3032.209 0 1966500 -3032.209 -3032.209 5.0837232e-05 7.6267883e-05 1.6324298e-05 5.9919514e-05 -3032.209 0 1966600 -3032.209 -3032.209 2.0681988e-06 1.6498991e-06 2.4607197e-06 2.0939778e-06 -3032.209 0 1966643 -3032.209 -3032.209 3.8342553e-07 -2.5239988e-08 5.795671e-07 5.9594948e-07 -3032.209 0 Loop time of 1.63888 on 1 procs for 972 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 = -3032.18145301 -3032.20901817 -3032.20901817 Force two-norm initial, final = 14.9522 8.33474e-10 Force max component initial, final = 9.62002 5.64767e-10 Final line search alpha, max atom move = 1 5.64767e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2138 | 1.2138 | 1.2138 | 0.0 | 74.06 Neigh | 0.21186 | 0.21186 | 0.21186 | 0.0 | 12.93 Comm | 0.06407 | 0.06407 | 0.06407 | 0.0 | 3.91 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.07 Other | | 0.1478 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 1966643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966643 -3032.1631 -3032.1631 235.18991 -8944.3413 9003.9642 645.94692 -3032.1631 0 1966700 -3032.1655 -3032.1655 35.034608 11.135367 86.391388 7.5770691 -3032.1655 0 1966800 -3032.1655 -3032.1655 -1.1174833 0.19372739 -0.66197847 -2.8841989 -3032.1655 0 1966900 -3032.1655 -3032.1655 -2.0795907 -1.6441249 -2.9398969 -1.6547503 -3032.1655 0 1967000 -3032.1655 -3032.1655 0.075062697 0.16079724 0.005114813 0.059276041 -3032.1655 0 1967018 -3032.1655 -3032.1655 0.016599769 -0.57016818 0.43143613 0.18853135 -3032.1655 0 Loop time of 0.675044 on 1 procs for 375 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 = -3032.16307471 -3032.16547387 -3032.16547387 Force two-norm initial, final = 12.0421 0.00072146 Force max component initial, final = 8.53109 0.000540376 Final line search alpha, max atom move = 1 0.000540376 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49612 | 0.49612 | 0.49612 | 0.0 | 73.49 Neigh | 0.093578 | 0.093578 | 0.093578 | 0.0 | 13.86 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 3.84 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.06 Other | | 0.05894 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 1967018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967018 -3032.3012 -3032.3012 -700.31051 -125.39998 -95.056188 -1880.4754 -3032.3012 0 1967100 -3032.3021 -3032.3021 11.394009 9.7133992 5.8282304 18.640397 -3032.3021 0 1967200 -3032.3021 -3032.3021 -1.8092156 -9.7818195 2.3162317 2.0379409 -3032.3021 0 1967300 -3032.3021 -3032.3021 0.42890212 5.6146013 1.0464608 -5.3743557 -3032.3021 0 1967400 -3032.3021 -3032.3021 0.1119721 0.28899002 0.21950474 -0.17257846 -3032.3021 0 1967500 -3032.3021 -3032.3021 0.09377661 -0.061608809 0.1962934 0.14664524 -3032.3021 0 1967600 -3032.3021 -3032.3021 0.026495806 0.024738452 0.0096404263 0.04510854 -3032.3021 0 1967697 -3032.3021 -3032.3021 -0.010248074 0.011271083 -0.00087637803 -0.041138926 -3032.3021 0 Loop time of 1.22761 on 1 procs for 679 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 = -3032.30122585 -3032.30208751 -3032.30208751 Force two-norm initial, final = 1.8804 4.31969e-05 Force max component initial, final = 1.78173 3.89791e-05 Final line search alpha, max atom move = 1 3.89791e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91409 | 0.91409 | 0.91409 | 0.0 | 74.46 Neigh | 0.15643 | 0.15643 | 0.15643 | 0.0 | 12.74 Comm | 0.047567 | 0.047567 | 0.047567 | 0.0 | 3.87 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1084 | | | 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: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 146 Dangerous builds = 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 : 1967697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967697 -3031.6688 -3031.6688 3289.6005 -8418.0059 9608.7574 8678.05 -3031.6688 0 1967700 -3031.6725 -3031.6725 1607.1257 -553.57961 1153.437 4221.5198 -3031.6725 0 1967800 -3031.6881 -3031.6881 26.788616 11.125933 38.793018 30.446896 -3031.6881 0 1967900 -3031.6883 -3031.6883 5.5655473 6.8835418 4.1966009 5.6164992 -3031.6883 0 1968000 -3031.6883 -3031.6883 3.9795599 2.5458646 4.4365156 4.9562995 -3031.6883 0 1968100 -3031.6883 -3031.6883 3.1552418 5.0034776 4.4654499 -0.0032020804 -3031.6883 0 1968170 -3031.6883 -3031.6883 0.27031343 0.038340548 0.41320699 0.35939276 -3031.6883 0 Loop time of 0.904414 on 1 procs for 473 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 = -3031.668769 -3031.68830223 -3031.68830223 Force two-norm initial, final = 14.8773 0.000663517 Force max component initial, final = 9.10396 0.000391457 Final line search alpha, max atom move = 1 0.000391457 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60646 | 0.60646 | 0.60646 | 0.0 | 67.06 Neigh | 0.18695 | 0.18695 | 0.18695 | 0.0 | 20.67 Comm | 0.037591 | 0.037591 | 0.037591 | 0.0 | 4.16 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.06 Other | | 0.07274 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 180 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968170 -3030.7004 -3030.7004 5374.9288 -6916.9325 9227.4766 13814.242 -3030.7004 0 1968200 -3030.7398 -3030.7398 12.336357 1993.9679 -1402.2224 -554.73638 -3030.7398 0 1968300 -3030.7437 -3030.7437 -52.734052 20.09102 -181.24687 2.9536918 -3030.7437 0 1968400 -3030.744 -3030.744 -30.862319 7.7514534 -53.068742 -47.26967 -3030.744 0 1968500 -3030.744 -3030.744 1.1358135 1.3621969 0.28221596 1.7630277 -3030.744 0 1968600 -3030.744 -3030.744 -0.71035608 -0.42863632 -0.39568751 -1.3067444 -3030.744 0 1968700 -3030.744 -3030.744 -0.0033410124 0.0063269076 -0.031842336 0.015492391 -3030.744 0 1968786 -3030.744 -3030.744 0.0015756213 0.0014039023 -3.0991974e-05 0.0033539537 -3030.744 0 Loop time of 2.40926 on 1 procs for 616 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 = -3030.70039664 -3030.74396348 -3030.74396348 Force two-norm initial, final = 17.5634 1.51321e-05 Force max component initial, final = 13.0901 3.17798e-06 Final line search alpha, max atom move = 1 3.17798e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7259 | 1.7259 | 1.7259 | 0.0 | 71.64 Neigh | 0.45417 | 0.45417 | 0.45417 | 0.0 | 18.85 Comm | 0.0598 | 0.0598 | 0.0598 | 0.0 | 2.48 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.03 Other | | 0.1684 | | | 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: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 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 : 1968786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968786 -3029.658 -3029.658 6205.287 -5634.6614 8378.1948 15872.328 -3029.658 0 1968800 -3029.7004 -3029.7004 -241.98623 -784.8853 511.37819 -452.45157 -3029.7004 0 1968900 -3029.7109 -3029.7109 -65.332301 -119.60946 -58.146828 -18.240612 -3029.7109 0 1969000 -3029.7111 -3029.7111 -6.0202197 -9.4307551 -6.4035637 -2.2263404 -3029.7111 0 1969100 -3029.7111 -3029.7111 -6.0337659 -6.3370871 -5.3894089 -6.3748016 -3029.7111 0 1969200 -3029.7111 -3029.7111 2.0387691 13.961682 6.8281371 -14.673512 -3029.7111 0 1969300 -3029.7111 -3029.7111 0.89739624 0.989677 1.9481274 -0.24561569 -3029.7111 0 1969400 -3029.7111 -3029.7111 0.021856209 0.042572804 -0.02080009 0.043795912 -3029.7111 0 1969500 -3029.7111 -3029.7111 3.6090778e-05 0.0010039257 0.00078308222 -0.0016787355 -3029.7111 0 1969600 -3029.7111 -3029.7111 3.2787282e-07 1.960131e-08 6.0109124e-07 3.629259e-07 -3029.7111 0 1969631 -3029.7111 -3029.7111 -9.8060272e-07 -4.5897143e-07 -1.7785328e-06 -7.0430391e-07 -3029.7111 0 Loop time of 2.67703 on 1 procs for 845 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 = -3029.65797094 -3029.71106673 -3029.71106673 Force two-norm initial, final = 18.4279 1.88006e-09 Force max component initial, final = 15.0434 1.68586e-09 Final line search alpha, max atom move = 1 1.68586e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8522 | 1.8522 | 1.8522 | 0.0 | 69.19 Neigh | 0.48748 | 0.48748 | 0.48748 | 0.0 | 18.21 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 5.41 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.05 Other | | 0.191 | | | 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: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 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 : 1969631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969631 -3028.7075 -3028.7075 5461.5174 -4597.0876 6809.1384 14172.502 -3028.7075 0 1969700 -3028.7516 -3028.7516 -687.52983 228.73364 -1556.96 -734.36315 -3028.7516 0 1969800 -3028.7522 -3028.7522 2.5342506 95.004899 -87.468183 0.06603593 -3028.7522 0 1969900 -3028.7522 -3028.7522 7.3958145 6.3363944 27.693268 -11.842219 -3028.7522 0 1970000 -3028.7522 -3028.7522 1.5187454 4.8390433 2.8428483 -3.1256554 -3028.7522 0 1970100 -3028.7522 -3028.7522 -6.1968238 -5.4347334 -7.3123419 -5.8433961 -3028.7522 0 1970200 -3028.7522 -3028.7522 -0.31899791 0.060029241 -0.28180727 -0.73521569 -3028.7522 0 1970300 -3028.7522 -3028.7522 -0.18902567 0.1821149 0.17744012 -0.92663203 -3028.7522 0 1970400 -3028.7522 -3028.7522 -0.051330262 -0.078155589 -0.020205959 -0.055629238 -3028.7522 0 1970500 -3028.7522 -3028.7522 6.2400478e-05 -0.00064539024 0.0012160389 -0.00038344723 -3028.7522 0 1970600 -3028.7522 -3028.7522 8.8885189e-07 -1.336164e-05 2.4621927e-05 -8.5937307e-06 -3028.7522 0 1970694 -3028.7522 -3028.7522 1.042277e-06 2.975472e-07 1.2118609e-06 1.6174228e-06 -3028.7522 0 Loop time of 2.15829 on 1 procs for 1063 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 = -3028.7075248 -3028.75217324 -3028.75217324 Force two-norm initial, final = 16.1173 1.93898e-09 Force max component initial, final = 13.4355 1.53325e-09 Final line search alpha, max atom move = 1 1.53325e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6276 | 1.6276 | 1.6276 | 0.0 | 75.41 Neigh | 0.26012 | 0.26012 | 0.26012 | 0.0 | 12.05 Comm | 0.077059 | 0.077059 | 0.077059 | 0.0 | 3.57 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.07 Other | | 0.1917 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 188 Dangerous builds = 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 : 1970694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970694 -3027.9358 -3027.9358 4552.3824 -3348.3777 5199.7408 11805.784 -3027.9358 0 1970700 -3027.9558 -3027.9558 -220.12144 -2973.389 4263.9396 -1950.915 -3027.9558 0 1970800 -3027.9657 -3027.9657 -112.58429 -107.29718 -120.81132 -109.64436 -3027.9657 0 1970900 -3027.9661 -3027.9661 -16.448504 -24.147964 -2.7566223 -22.440926 -3027.9661 0 1971000 -3027.9661 -3027.9661 -3.5701945 -6.8520305 -8.6399014 4.7813483 -3027.9661 0 1971100 -3027.9661 -3027.9661 -0.34495357 -1.480877 -0.77887352 1.2248898 -3027.9661 0 1971200 -3027.9661 -3027.9661 0.14649358 1.2555692 0.187687 -1.0037754 -3027.9661 0 1971300 -3027.9661 -3027.9661 0.011682198 -0.052588056 -0.030270865 0.11790551 -3027.9661 0 1971400 -3027.9661 -3027.9661 -0.12366725 -0.12086167 -0.13458624 -0.11555385 -3027.9661 0 1971500 -3027.9661 -3027.9661 0.0001385442 0.00011078881 -1.307792e-06 0.0003061516 -3027.9661 0 1971600 -3027.9661 -3027.9661 2.1960042e-06 5.1557156e-06 9.870254e-07 4.4527148e-07 -3027.9661 0 1971700 -3027.9661 -3027.9661 5.7391836e-07 6.2421917e-07 6.1990712e-07 4.7762878e-07 -3027.9661 0 1971710 -3027.9661 -3027.9661 6.0145758e-08 -5.5663827e-08 -3.1961367e-08 2.6806247e-07 -3027.9661 0 Loop time of 2.21069 on 1 procs for 1016 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 = -3027.93581291 -3027.96614204 -3027.96614204 Force two-norm initial, final = 13.12 2.75069e-10 Force max component initial, final = 11.1943 2.5417e-10 Final line search alpha, max atom move = 1 2.5417e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6069 | 1.6069 | 1.6069 | 0.0 | 72.69 Neigh | 0.29921 | 0.29921 | 0.29921 | 0.0 | 13.53 Comm | 0.074434 | 0.074434 | 0.074434 | 0.0 | 3.37 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.06 Other | | 0.2285 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1971710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971710 -3027.3927 -3027.3927 3164.4766 -2147.3578 3370.5501 8270.2375 -3027.3927 0 1971800 -3027.4077 -3027.4077 -88.638125 -411.54904 -766.20455 911.83922 -3027.4077 0 1971900 -3027.4079 -3027.4079 57.118342 17.413304 65.930435 88.011287 -3027.4079 0 1972000 -3027.4079 -3027.4079 0.62917858 0.025789363 1.7182049 0.14354149 -3027.4079 0 1972100 -3027.4079 -3027.4079 0.66173835 2.4960255 -0.20050599 -0.31030447 -3027.4079 0 1972200 -3027.4079 -3027.4079 -0.56168399 1.4129908 -0.7824092 -2.3156335 -3027.4079 0 1972300 -3027.4079 -3027.4079 -0.2363515 0.24776802 -0.35144338 -0.60537915 -3027.4079 0 1972400 -3027.4079 -3027.4079 0.012372304 0.092109017 -0.1765272 0.1215351 -3027.4079 0 1972428 -3027.4079 -3027.4079 0.013324574 -0.047722232 0.078370445 0.0093255097 -3027.4079 0 Loop time of 1.29592 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 = -3027.39271212 -3027.40791602 -3027.40791602 Force two-norm initial, final = 9.05844 0.000113774 Force max component initial, final = 7.84329 7.43326e-05 Final line search alpha, max atom move = 1 7.43326e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89753 | 0.89753 | 0.89753 | 0.0 | 69.26 Neigh | 0.23134 | 0.23134 | 0.23134 | 0.0 | 17.85 Comm | 0.0539 | 0.0539 | 0.0539 | 0.0 | 4.16 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.07 Other | | 0.112 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1972428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972428 -3027.1036 -3027.1036 1672.581 -1155.4149 1752.4843 4420.6738 -3027.1036 0 1972500 -3027.1079 -3027.1079 684.86934 1270.4898 1156.9848 -372.86649 -3027.1079 0 1972600 -3027.108 -3027.108 -1.952331 -43.796942 24.218913 13.721037 -3027.108 0 1972700 -3027.108 -3027.108 -6.003519 -3.3646504 -5.2814748 -9.3644319 -3027.108 0 1972800 -3027.108 -3027.108 0.16092386 0.095233935 0.40553548 -0.017997836 -3027.108 0 1972900 -3027.108 -3027.108 -0.052833821 -0.072793838 -0.11778685 0.03207922 -3027.108 0 1973000 -3027.108 -3027.108 -0.00018911973 -0.011135896 0.0055500248 0.005018512 -3027.108 0 1973100 -3027.108 -3027.108 -2.4000254e-05 1.6446534e-05 4.0914364e-05 -0.00012936166 -3027.108 0 1973178 -3027.108 -3027.108 -2.300405e-07 -7.5532939e-06 6.7737047e-06 8.9467733e-08 -3027.108 0 Loop time of 2.32261 on 1 procs for 750 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 = -3027.10356073 -3027.10799638 -3027.10799638 Force two-norm initial, final = 4.82975 1.23499e-08 Force max component initial, final = 4.193 7.16494e-09 Final line search alpha, max atom move = 1 7.16494e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 76.72 Neigh | 0.27712 | 0.27712 | 0.27712 | 0.0 | 11.93 Comm | 0.061866 | 0.061866 | 0.061866 | 0.0 | 2.66 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.04 Other | | 0.2005 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59842 ave 59842 max 59842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59842 Ave neighs/atom = 515.879 Neighbor list builds = 168 Dangerous builds = 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 : 1973178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973178 -3027.0774 -3027.0774 85.3304 -325.5944 148.79975 432.78585 -3027.0774 0 1973200 -3027.0774 -3027.0774 7.6848795 12.536981 12.84629 -2.3286331 -3027.0774 0 1973300 -3027.0774 -3027.0774 -0.41749513 -0.83521055 -3.0383991 2.6211243 -3027.0774 0 1973400 -3027.0774 -3027.0774 -0.98184085 -0.42230434 -0.24319344 -2.2800248 -3027.0774 0 1973500 -3027.0774 -3027.0774 -0.59213647 -1.7932611 0.073321461 -0.056469817 -3027.0774 0 1973600 -3027.0774 -3027.0774 -0.0068602586 -0.0030888522 -0.016551556 -0.00094036745 -3027.0774 0 1973700 -3027.0774 -3027.0774 -0.00038582509 -0.00043880755 0.00061375476 -0.0013324225 -3027.0774 0 1973800 -3027.0774 -3027.0774 0.00024857124 0.00025644635 0.00031487265 0.00017439472 -3027.0774 0 1973828 -3027.0774 -3027.0774 3.3807285e-06 -2.0560152e-06 -2.5876353e-05 3.8074554e-05 -3027.0774 0 Loop time of 1.92572 on 1 procs for 650 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 = -3027.0773761 -3027.07743004 -3027.07743004 Force two-norm initial, final = 0.554087 1.11632e-07 Force max component initial, final = 0.410525 3.6116e-08 Final line search alpha, max atom move = 1 3.6116e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5292 | 1.5292 | 1.5292 | 0.0 | 79.41 Neigh | 0.062174 | 0.062174 | 0.062174 | 0.0 | 3.23 Comm | 0.04653 | 0.04653 | 0.04653 | 0.0 | 2.42 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.05 Other | | 0.2867 | | | 14.89 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: 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 = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973828 -3027.3138 -3027.3138 -1267.2516 866.16516 -1307.2476 -3360.6723 -3027.3138 0 1973900 -3027.3163 -3027.3163 146.36997 265.80621 22.746111 150.55758 -3027.3163 0 1974000 -3027.3164 -3027.3164 -4.9149712 51.170144 -31.877758 -34.037299 -3027.3164 0 1974100 -3027.3164 -3027.3164 -1.1517202 -0.39414462 -2.0278424 -1.0331736 -3027.3164 0 1974200 -3027.3164 -3027.3164 -0.083418116 -0.33740087 -0.49547152 0.58261805 -3027.3164 0 1974300 -3027.3164 -3027.3164 0.0058677402 0.33480537 -0.13153496 -0.18566719 -3027.3164 0 1974400 -3027.3164 -3027.3164 -0.00027834015 -0.00054926242 -0.00037336412 8.760611e-05 -3027.3164 0 1974485 -3027.3164 -3027.3164 2.1210264e-06 2.148806e-06 4.6670435e-07 3.7475689e-06 -3027.3164 0 Loop time of 1.66027 on 1 procs for 657 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 = -3027.31378719 -3027.31637755 -3027.31637755 Force two-norm initial, final = 3.65679 6.48043e-09 Force max component initial, final = 3.18783 3.55486e-09 Final line search alpha, max atom move = 1 3.55486e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 64.57 Neigh | 0.37557 | 0.37557 | 0.37557 | 0.0 | 22.62 Comm | 0.066741 | 0.066741 | 0.066741 | 0.0 | 4.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.1448 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 140 Dangerous builds = 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 : 1974485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974485 -3027.8059 -3027.8059 -2741.2825 1826.3746 -2860.0414 -7190.1807 -3027.8059 0 1974500 -3027.8156 -3027.8156 1487.5512 1700.4689 2560.9418 201.24286 -3027.8156 0 1974600 -3027.8175 -3027.8175 90.860858 77.180182 166.26174 29.14065 -3027.8175 0 1974700 -3027.8176 -3027.8176 -4.2408614 -5.383075 -4.1703186 -3.1691906 -3027.8176 0 1974800 -3027.8176 -3027.8176 0.46187224 1.1864244 0.30907909 -0.1098868 -3027.8176 0 1974900 -3027.8176 -3027.8176 0.087766987 -0.79018511 0.1706998 0.88278627 -3027.8176 0 1974986 -3027.8176 -3027.8176 -0.039961673 -0.001396264 -0.1152669 -0.0032218529 -3027.8176 0 Loop time of 1.25889 on 1 procs for 501 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 = -3027.80588944 -3027.81755879 -3027.81755879 Force two-norm initial, final = 7.82604 0.000178846 Force max component initial, final = 6.82001 0.000109322 Final line search alpha, max atom move = 1 0.000109322 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78917 | 0.78917 | 0.78917 | 0.0 | 62.69 Neigh | 0.26728 | 0.26728 | 0.26728 | 0.0 | 21.23 Comm | 0.05933 | 0.05933 | 0.05933 | 0.0 | 4.71 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.1423 | | | 11.30 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: 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 = 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 : 1974986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974986 -3028.5339 -3028.5339 -3796.0425 2990.2154 -4237.7902 -10140.553 -3028.5339 0 1975000 -3028.5546 -3028.5546 2878.7022 3047.6838 3017.3781 2571.0448 -3028.5546 0 1975100 -3028.5586 -3028.5586 -113.36703 -114.37193 -159.77073 -65.958422 -3028.5586 0 1975200 -3028.5586 -3028.5586 -5.5387025 -6.6661525 -4.1812524 -5.7687026 -3028.5586 0 1975300 -3028.5586 -3028.5586 -11.80941 -15.203317 -19.024843 -1.2000702 -3028.5586 0 1975400 -3028.5586 -3028.5586 -0.10283746 -0.173226 -0.08628352 -0.04900286 -3028.5586 0 1975500 -3028.5586 -3028.5586 -0.071214683 -0.21602572 -0.011237633 0.013619309 -3028.5586 0 1975600 -3028.5586 -3028.5586 -0.18356365 -0.22034398 -0.080187222 -0.25015976 -3028.5586 0 1975700 -3028.5586 -3028.5586 0.30658523 0.88755861 0.089333202 -0.057136125 -3028.5586 0 1975800 -3028.5586 -3028.5586 -0.016436377 -0.010086995 -0.027343524 -0.011878612 -3028.5586 0 1975900 -3028.5586 -3028.5586 9.2050768e-06 6.170446e-05 -5.8120357e-06 -2.8277194e-05 -3028.5586 0 1976000 -3028.5586 -3028.5586 -3.268917e-07 3.7730427e-07 -2.1886715e-06 8.3069214e-07 -3028.5586 0 1976060 -3028.5586 -3028.5586 -3.3379462e-08 -6.0197346e-09 4.4607258e-09 -9.8579377e-08 -3028.5586 0 Loop time of 2.71935 on 1 procs for 1074 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.53390452 -3028.55861813 -3028.55861813 Force two-norm initial, final = 11.2245 2.20788e-10 Force max component initial, final = 9.61736 9.34962e-11 Final line search alpha, max atom move = 1 9.34962e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9167 | 1.9167 | 1.9167 | 0.0 | 70.48 Neigh | 0.37159 | 0.37159 | 0.37159 | 0.0 | 13.66 Comm | 0.15437 | 0.15437 | 0.15437 | 0.0 | 5.68 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0015142 | 0.0015142 | 0.0015142 | 0.0 | 0.06 Other | | 0.2749 | | | 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976060 -3029.4509 -3029.4509 -4772.1488 3938.2846 -5648.5129 -12606.218 -3029.4509 0 1976100 -3029.4878 -3029.4878 399.59627 899.95783 38.232561 260.59844 -3029.4878 0 1976200 -3029.4897 -3029.4897 -35.684424 -48.695308 -54.672612 -3.68535 -3029.4897 0 1976300 -3029.4898 -3029.4898 -3.1871399 -7.1365096 -13.480624 11.055714 -3029.4898 0 1976400 -3029.4898 -3029.4898 -7.4102356 0.31922318 -13.8202 -8.7297303 -3029.4898 0 1976500 -3029.4898 -3029.4898 1.7149328 2.1773965 1.7714626 1.1959395 -3029.4898 0 1976600 -3029.4898 -3029.4898 0.59723284 0.83352591 0.66696103 0.29121158 -3029.4898 0 1976700 -3029.4898 -3029.4898 0.72644537 0.52590147 0.59881404 1.0546206 -3029.4898 0 1976800 -3029.4898 -3029.4898 -0.16943621 -0.03240131 -0.63659127 0.16068397 -3029.4898 0 1976900 -3029.4898 -3029.4898 0.43056326 0.35737664 0.7334328 0.20088033 -3029.4898 0 1977000 -3029.4898 -3029.4898 -0.099665954 -0.096680142 -0.077050316 -0.1252674 -3029.4898 0 1977100 -3029.4898 -3029.4898 0.087447113 0.17348154 -0.007170437 0.096030239 -3029.4898 0 1977200 -3029.4898 -3029.4898 -0.0037304364 -0.0020251242 -0.0058633528 -0.0033028324 -3029.4898 0 1977263 -3029.4898 -3029.4898 6.54359e-05 6.6718905e-05 -6.1878939e-06 0.00013577669 -3029.4898 0 Loop time of 2.49979 on 1 procs for 1203 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 = -3029.4508636 -3029.4897698 -3029.4897698 Force two-norm initial, final = 14.1422 1.85891e-07 Force max component initial, final = 11.9539 1.28756e-07 Final line search alpha, max atom move = 1 1.28756e-07 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8688 | 1.8688 | 1.8688 | 0.0 | 74.76 Neigh | 0.30705 | 0.30705 | 0.30705 | 0.0 | 12.28 Comm | 0.097574 | 0.097574 | 0.097574 | 0.0 | 3.90 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.08 Other | | 0.224 | | | 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: 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 = 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 : 1977263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977263 -3030.4763 -3030.4763 -5447.941 4981.7063 -6989.6883 -14335.841 -3030.4763 0 1977300 -3030.5224 -3030.5224 -1870.2436 -1998.4903 -1907.6553 -1704.5853 -3030.5224 0 1977400 -3030.5251 -3030.5251 -222.1644 113.40914 -302.34665 -477.55569 -3030.5251 0 1977500 -3030.5251 -3030.5251 -40.936148 -69.816967 27.259732 -80.251208 -3030.5251 0 1977600 -3030.5251 -3030.5251 9.3672783 -25.742697 34.825812 19.01872 -3030.5251 0 1977700 -3030.5251 -3030.5251 -11.829654 6.0966669 -18.935983 -22.649647 -3030.5251 0 1977800 -3030.5251 -3030.5251 -0.49556956 1.6445988 -1.5655222 -1.5657853 -3030.5251 0 1977900 -3030.5251 -3030.5251 0.33938117 0.41941265 0.19977575 0.39895511 -3030.5251 0 1978000 -3030.5251 -3030.5251 -0.00082467918 -0.0021838634 -0.0017506981 0.001460524 -3030.5251 0 1978100 -3030.5251 -3030.5251 -1.837187e-05 -1.8176782e-05 -1.647576e-05 -2.0463069e-05 -3030.5251 0 1978175 -3030.5251 -3030.5251 2.20379e-08 6.5212479e-08 3.1060181e-07 -3.0970058e-07 -3030.5251 0 Loop time of 1.89992 on 1 procs for 912 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 = -3030.47634346 -3030.52512847 -3030.52512847 Force two-norm initial, final = 16.3917 6.42519e-10 Force max component initial, final = 13.5912 2.94429e-10 Final line search alpha, max atom move = 1 2.94429e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3297 | 1.3297 | 1.3297 | 0.0 | 69.99 Neigh | 0.30198 | 0.30198 | 0.30198 | 0.0 | 15.89 Comm | 0.072704 | 0.072704 | 0.072704 | 0.0 | 3.83 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.06 Other | | 0.194 | | | 10.21 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: 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 = 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 : 1978175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978175 -3031.4744 -3031.4744 -5048.5892 6220.6214 -8161.7962 -13204.593 -3031.4744 0 1978200 -3031.5137 -3031.5137 -288.50367 -772.16669 -109.82655 16.482235 -3031.5137 0 1978300 -3031.5189 -3031.5189 -24.809935 -2.5228817 -40.220943 -31.685979 -3031.5189 0 1978400 -3031.519 -3031.519 -3.9603469 2.3390026 -9.9360047 -4.2840384 -3031.519 0 1978500 -3031.519 -3031.519 5.7463124 10.261127 -3.9108236 10.888633 -3031.519 0 1978600 -3031.519 -3031.519 -0.36204897 -3.4739883 2.918286 -0.53044463 -3031.519 0 1978700 -3031.519 -3031.519 0.28786435 0.28291997 0.8644268 -0.28375372 -3031.519 0 1978800 -3031.519 -3031.519 -0.0041371516 0.0010281634 0.00093075629 -0.014370374 -3031.519 0 1978900 -3031.519 -3031.519 -0.00016769731 -0.00015547652 -0.00022378755 -0.00012382786 -3031.519 0 1978980 -3031.519 -3031.519 -2.3149747e-07 -1.7811824e-07 2.7880261e-07 -7.9517679e-07 -3031.519 0 Loop time of 1.68586 on 1 procs for 805 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 = -3031.47442535 -3031.51897039 -3031.51897039 Force two-norm initial, final = 16.3572 1.05545e-09 Force max component initial, final = 12.5158 7.53742e-10 Final line search alpha, max atom move = 1 7.53742e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1966 | 1.1966 | 1.1966 | 0.0 | 70.98 Neigh | 0.25116 | 0.25116 | 0.25116 | 0.0 | 14.90 Comm | 0.092305 | 0.092305 | 0.092305 | 0.0 | 5.48 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.06 Other | | 0.1445 | | | 8.57 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 198 Dangerous builds = 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 : 1978980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978980 -3032.2256 -3032.2256 -3685.4041 7624.9193 -8935.7009 -9745.4306 -3032.2256 0 1979000 -3032.2476 -3032.2476 519.41539 -109.09456 399.51169 1267.829 -3032.2476 0 1979100 -3032.2509 -3032.2509 347.89474 419.2702 215.18138 409.23263 -3032.2509 0 1979200 -3032.251 -3032.251 -3.6280193 -3.7726919 -2.4326585 -4.6787074 -3032.251 0 1979300 -3032.251 -3032.251 1.5174357 -9.6807361 2.9719064 11.261137 -3032.251 0 1979400 -3032.251 -3032.251 0.42471095 2.7386854 0.94097339 -2.4055259 -3032.251 0 1979500 -3032.251 -3032.251 -0.092839884 -0.35313955 -0.070273351 0.14489325 -3032.251 0 1979548 -3032.251 -3032.251 -0.11176469 0.016932124 -0.112109 -0.2401172 -3032.251 0 Loop time of 1.19945 on 1 procs for 568 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 = -3032.22555474 -3032.2510062 -3032.2510062 Force two-norm initial, final = 14.7718 0.000334258 Force max component initial, final = 9.23519 0.000227556 Final line search alpha, max atom move = 1 0.000227556 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85957 | 0.85957 | 0.85957 | 0.0 | 71.66 Neigh | 0.19291 | 0.19291 | 0.19291 | 0.0 | 16.08 Comm | 0.045064 | 0.045064 | 0.045064 | 0.0 | 3.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.101 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 170 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979548 -3032.4457 -3032.4457 -1007.8621 8792.2502 -9141.6482 -2674.1883 -3032.4457 0 1979600 -3032.4497 -3032.4497 -29.809046 -62.725563 53.3297 -80.031274 -3032.4497 0 1979700 -3032.4498 -3032.4498 -29.677463 -113.81394 45.949903 -21.168351 -3032.4498 0 1979800 -3032.4498 -3032.4498 1.2936802 1.2648611 1.2274027 1.3887769 -3032.4498 0 1979900 -3032.4498 -3032.4498 0.65335255 0.3249423 0.17980703 1.4553083 -3032.4498 0 1980000 -3032.4498 -3032.4498 -0.1294206 -0.033327418 -0.38301479 0.02808042 -3032.4498 0 1980100 -3032.4498 -3032.4498 0.0037405434 0.0097265754 0.0043242082 -0.0028291533 -3032.4498 0 1980200 -3032.4498 -3032.4498 -0.0012291457 -0.0018904869 -0.00170739 -8.9560288e-05 -3032.4498 0 1980300 -3032.4498 -3032.4498 -3.6957771e-06 -1.5259752e-05 -1.5146717e-05 1.9319137e-05 -3032.4498 0 1980382 -3032.4498 -3032.4498 4.068812e-07 1.6550094e-07 4.7574226e-07 5.7940039e-07 -3032.4498 0 Loop time of 1.78396 on 1 procs for 834 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 = -3032.44568095 -3032.44975677 -3032.44975677 Force two-norm initial, final = 12.3098 7.2991e-10 Force max component initial, final = 8.66174 5.48991e-10 Final line search alpha, max atom move = 1 5.48991e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 75.56 Neigh | 0.17029 | 0.17029 | 0.17029 | 0.0 | 9.55 Comm | 0.077141 | 0.077141 | 0.077141 | 0.0 | 4.32 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.07 Other | | 0.1871 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 140 Dangerous builds = 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 : 1980382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980382 -3031.8652 -3031.8652 3009.8987 9502.077 -8550.1436 8077.7628 -3031.8652 0 1980400 -3031.8803 -3031.8803 293.48819 57.039562 934.55844 -111.13342 -3031.8803 0 1980500 -3031.8825 -3031.8825 -11.501453 -52.873638 -144.5147 162.88398 -3031.8825 0 1980600 -3031.8825 -3031.8825 29.238443 34.65129 47.190947 5.8730926 -3031.8825 0 1980700 -3031.8825 -3031.8825 4.5483812 -6.0268449 7.3262031 12.345786 -3031.8825 0 1980800 -3031.8825 -3031.8825 0.24209537 0.026590648 0.35232233 0.34737313 -3031.8825 0 1980900 -3031.8825 -3031.8825 -0.19485118 -0.15780523 -0.46814266 0.041394353 -3031.8825 0 1981000 -3031.8825 -3031.8825 0.0040965367 0.00063787943 0.027335135 -0.015683404 -3031.8825 0 1981100 -3031.8825 -3031.8825 0.00014780657 -0.00082194493 0.00030567982 0.00095968481 -3031.8825 0 1981200 -3031.8825 -3031.8825 -9.0545908e-06 -5.0875482e-06 -1.7906066e-05 -4.1701579e-06 -3031.8825 0 1981286 -3031.8825 -3031.8825 -4.1331287e-08 -4.543369e-08 -7.8437145e-08 -1.2302507e-10 -3031.8825 0 Loop time of 2.08822 on 1 procs for 904 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 = -3031.8652198 -3031.88254441 -3031.88254441 Force two-norm initial, final = 14.5437 1.34536e-10 Force max component initial, final = 9.00289 7.43454e-11 Final line search alpha, max atom move = 1 7.43454e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5705 | 1.5705 | 1.5705 | 0.0 | 75.21 Neigh | 0.23267 | 0.23267 | 0.23267 | 0.0 | 11.14 Comm | 0.065747 | 0.065747 | 0.065747 | 0.0 | 3.15 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.06 Other | | 0.2178 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981286 -3030.3849 -3030.3849 7750.9886 9435.4828 -7137.3627 20954.846 -3030.3849 0 1981300 -3030.4639 -3030.4639 -3480.7224 -2012.7911 -3900.1592 -4529.217 -3030.4639 0 1981400 -3030.4816 -3030.4816 -148.926 -253.22787 -273.95037 80.400254 -3030.4816 0 1981500 -3030.4825 -3030.4825 43.33438 80.501963 24.959732 24.541443 -3030.4825 0 1981600 -3030.4825 -3030.4825 72.864524 38.658154 113.60726 66.328159 -3030.4825 0 1981700 -3030.4825 -3030.4825 3.8243441 2.9725495 4.0923127 4.40817 -3030.4825 0 1981800 -3030.4825 -3030.4825 0.49143887 -0.394311 2.0827574 -0.21412976 -3030.4825 0 1981900 -3030.4825 -3030.4825 -0.50788558 0.093501621 -0.94016739 -0.67699096 -3030.4825 0 1982000 -3030.4825 -3030.4825 -0.036595696 0.27172226 0.18239398 -0.56390332 -3030.4825 0 1982100 -3030.4825 -3030.4825 -0.00041589837 -0.0016739826 0.00076142532 -0.00033513787 -3030.4825 0 1982200 -3030.4825 -3030.4825 2.6684029e-06 1.7126411e-06 3.6738593e-06 2.6187082e-06 -3030.4825 0 1982240 -3030.4825 -3030.4825 -1.5962195e-07 1.9159756e-07 -7.6749065e-07 9.7027246e-08 -3030.4825 0 Loop time of 2.13433 on 1 procs for 954 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 = -3030.38491104 -3030.48250878 -3030.48250878 Force two-norm initial, final = 23.7025 7.70141e-10 Force max component initial, final = 19.8562 7.27627e-10 Final line search alpha, max atom move = 1 7.27627e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 70.28 Neigh | 0.34959 | 0.34959 | 0.34959 | 0.0 | 16.38 Comm | 0.07804 | 0.07804 | 0.07804 | 0.0 | 3.66 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.06 Other | | 0.205 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1982240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982240 -3028.1779 -3028.1779 11880.305 8101.9652 -5392.0525 32931.001 -3028.1779 0 1982300 -3028.3959 -3028.3959 831.12691 1200.7354 1057.848 234.79734 -3028.3959 0 1982400 -3028.4012 -3028.4012 6.686625 96.303073 47.3009 -123.5441 -3028.4012 0 1982500 -3028.4012 -3028.4012 -3.126039 207.62036 14.444127 -231.4426 -3028.4012 0 1982600 -3028.4012 -3028.4012 -8.9416713 2.0754129 -19.638945 -9.2614824 -3028.4012 0 1982700 -3028.4012 -3028.4012 -1.5830772 1.1244521 -1.6769336 -4.19675 -3028.4012 0 1982800 -3028.4012 -3028.4012 -0.0529327 0.0016409883 -0.022524708 -0.13791438 -3028.4012 0 1982900 -3028.4012 -3028.4012 0.0077422083 -0.0095323461 0.035618678 -0.0028597071 -3028.4012 0 1983000 -3028.4012 -3028.4012 1.4119581e-05 -0.00020651667 0.00018665046 6.2224951e-05 -3028.4012 0 1983100 -3028.4012 -3028.4012 8.3465306e-09 -3.1138039e-09 -1.0130161e-09 2.9166412e-08 -3028.4012 0 1983113 -3028.4012 -3028.4012 -9.2484356e-08 -2.0286466e-07 3.5150245e-08 -1.0973865e-07 -3028.4012 0 Loop time of 1.86843 on 1 procs for 873 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 = -3028.1779336 -3028.40124127 -3028.40124127 Force two-norm initial, final = 34.0705 2.26665e-10 Force max component initial, final = 31.2135 1.92369e-10 Final line search alpha, max atom move = 1 1.92369e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 68.32 Neigh | 0.33816 | 0.33816 | 0.33816 | 0.0 | 18.10 Comm | 0.073255 | 0.073255 | 0.073255 | 0.0 | 3.92 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.07 Other | | 0.1789 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1983113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983113 -3025.5923 -3025.5923 14581.312 6096.9885 -3646.9347 41293.883 -3025.5923 0 1983200 -3025.9212 -3025.9212 435.96674 -198.38463 145.27584 1361.009 -3025.9212 0 1983300 -3025.923 -3025.923 202.90578 261.70615 193.17078 153.84041 -3025.923 0 1983400 -3025.9231 -3025.9231 -213.59738 -85.916366 -367.77844 -187.09734 -3025.9231 0 1983500 -3025.9231 -3025.9231 7.9875596 7.240978 20.992364 -4.2706627 -3025.9231 0 1983600 -3025.9231 -3025.9231 -0.41628928 -0.44073416 -2.2631183 1.4549846 -3025.9231 0 1983700 -3025.9231 -3025.9231 0.052269214 0.29957502 -0.071527206 -0.071240174 -3025.9231 0 1983800 -3025.9231 -3025.9231 0.0043624583 0.0068184551 0.0088806031 -0.0026116834 -3025.9231 0 1983900 -3025.9231 -3025.9231 0.00077010444 0.00019869359 0.001219162 0.0008924577 -3025.9231 0 1984000 -3025.9231 -3025.9231 1.5056707e-06 1.6563225e-06 2.1937092e-06 6.6698057e-07 -3025.9231 0 1984053 -3025.9231 -3025.9231 1.6581958e-07 1.2199641e-07 1.3819192e-07 2.3727041e-07 -3025.9231 0 Loop time of 2.00139 on 1 procs for 940 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 = -3025.59233558 -3025.92313501 -3025.92313501 Force two-norm initial, final = 41.639 4.10913e-10 Force max component initial, final = 39.1579 2.24969e-10 Final line search alpha, max atom move = 1 2.24969e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 68.56 Neigh | 0.35984 | 0.35984 | 0.35984 | 0.0 | 17.98 Comm | 0.090725 | 0.090725 | 0.090725 | 0.0 | 4.53 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.06 Other | | 0.1771 | | | 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: 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 = 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 : 1984053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984053 -3022.9431 -3022.9431 15619.88 3887.5651 -2262.0331 45234.107 -3022.9431 0 1984100 -3023.3124 -3023.3124 166.98469 -1134.2064 2141.8196 -506.65912 -3023.3124 0 1984200 -3023.3259 -3023.3259 -22.153956 -55.988751 -59.574093 49.100978 -3023.3259 0 1984300 -3023.3261 -3023.3261 -98.684887 14.330393 -180.09041 -130.29465 -3023.3261 0 1984400 -3023.3261 -3023.3261 -18.820446 57.616197 -65.509845 -48.56769 -3023.3261 0 1984500 -3023.3261 -3023.3261 -0.81471103 -1.0028099 -0.47145318 -0.96986999 -3023.3261 0 1984600 -3023.3261 -3023.3261 0.030035662 -0.61180417 0.72879397 -0.026882817 -3023.3261 0 1984700 -3023.3261 -3023.3261 -0.35497121 -0.69201888 1.0570035 -1.4298982 -3023.3261 0 1984800 -3023.3261 -3023.3261 -0.016934926 -0.036203734 0.018158128 -0.03275917 -3023.3261 0 1984900 -3023.3261 -3023.3261 -0.037883883 -0.049486125 -0.023868246 -0.040297278 -3023.3261 0 1985000 -3023.3261 -3023.3261 -0.020639006 -0.025613471 -0.016334853 -0.019968693 -3023.3261 0 1985100 -3023.3261 -3023.3261 -0.0020620544 -0.0046039828 0.0053465151 -0.0069286954 -3023.3261 0 1985200 -3023.3261 -3023.3261 -2.7154955e-06 5.0652881e-06 9.7463494e-06 -2.2958124e-05 -3023.3261 0 1985300 -3023.3261 -3023.3261 3.5374105e-08 1.1362463e-07 -1.8183298e-08 1.0680982e-08 -3023.3261 0 1985351 -3023.3261 -3023.3261 1.0883404e-09 1.0734368e-08 2.4094919e-08 -3.1564265e-08 -3023.3261 0 Loop time of 2.63257 on 1 procs for 1298 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 = -3022.94308817 -3023.32611943 -3023.32611943 Force two-norm initial, final = 45.1671 8.00324e-11 Force max component initial, final = 42.9182 2.99453e-11 Final line search alpha, max atom move = 1 2.99453e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9419 | 1.9419 | 1.9419 | 0.0 | 73.76 Neigh | 0.35779 | 0.35779 | 0.35779 | 0.0 | 13.59 Comm | 0.09731 | 0.09731 | 0.09731 | 0.0 | 3.70 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.07 Other | | 0.2334 | | | 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: 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 = 292 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985351 -3020.4421 -3020.4421 15181.733 1674.2046 -1297.6221 45168.617 -3020.4421 0 1985400 -3020.8019 -3020.8019 181.34037 -298.36648 -169.6947 1012.0823 -3020.8019 0 1985500 -3020.8122 -3020.8122 596.28549 757.74722 961.36978 69.739481 -3020.8122 0 1985600 -3020.8133 -3020.8133 -12.114131 -61.936896 55.30162 -29.707118 -3020.8133 0 1985700 -3020.8134 -3020.8134 -35.428751 11.450172 -50.897219 -66.839208 -3020.8134 0 1985800 -3020.8134 -3020.8134 -0.7618773 -0.92689221 -0.57934354 -0.77939614 -3020.8134 0 1985900 -3020.8134 -3020.8134 1.3366048 1.7425087 1.5721734 0.6951323 -3020.8134 0 1986000 -3020.8134 -3020.8134 -0.0181042 -0.16719301 -0.0026156934 0.11549611 -3020.8134 0 1986100 -3020.8134 -3020.8134 -0.019092158 0.00025201497 -0.05015068 -0.0073778082 -3020.8134 0 Loop time of 1.79227 on 1 procs for 749 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 = -3020.44207279 -3020.8133607 -3020.8133607 Force two-norm initial, final = 44.9122 9.05831e-05 Force max component initial, final = 42.8834 4.76415e-05 Final line search alpha, max atom move = 1 4.76415e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 63.24 Neigh | 0.39613 | 0.39613 | 0.39613 | 0.0 | 22.10 Comm | 0.087404 | 0.087404 | 0.087404 | 0.0 | 4.88 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.06 Other | | 0.174 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1986100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986100 -3018.1724 -3018.1724 14082.062 173.80589 -680.96033 42753.341 -3018.1724 0 1986200 -3018.497 -3018.497 -34.840558 192.87614 -816.98102 519.5832 -3018.497 0 1986300 -3018.4999 -3018.4999 -184.0822 -238.7163 -166.68197 -146.84834 -3018.4999 0 1986400 -3018.5 -3018.5 -24.523792 -40.353434 -15.77705 -17.440894 -3018.5 0 1986500 -3018.5 -3018.5 -20.390845 -78.717897 -57.704863 75.250224 -3018.5 0 1986600 -3018.5 -3018.5 1.8714955 2.7806377 -5.365506 8.1993549 -3018.5 0 1986700 -3018.5 -3018.5 -0.73239542 -5.1470761 -0.61252742 3.5624173 -3018.5 0 1986800 -3018.5 -3018.5 -0.026823542 -0.0070698354 -0.047099676 -0.026301116 -3018.5 0 1986900 -3018.5 -3018.5 0.00067998477 0.0012358931 8.9187899e-05 0.00071487328 -3018.5 0 1987000 -3018.5 -3018.5 -5.152953e-07 -5.0762049e-07 -5.498251e-07 -4.8844031e-07 -3018.5 0 1987049 -3018.5 -3018.5 -2.8045966e-07 -1.1899868e-06 1.9033929e-07 1.5826849e-07 -3018.5 0 Loop time of 2.19099 on 1 procs for 949 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3018.17235567 -3018.49999542 -3018.49999542 Force two-norm initial, final = 42.4362 1.18969e-09 Force max component initial, final = 40.6162 1.13133e-09 Final line search alpha, max atom move = 1 1.13133e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 65.53 Neigh | 0.46478 | 0.46478 | 0.46478 | 0.0 | 21.21 Comm | 0.082751 | 0.082751 | 0.082751 | 0.0 | 3.78 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.06 Other | | 0.2061 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 373 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987049 -3016.1722 -3016.1722 12805.158 -414.57562 -259.32038 39089.37 -3016.1722 0 1987100 -3016.4314 -3016.4314 -810.48002 -298.46215 -2024.9269 -108.05098 -3016.4314 0 1987200 -3016.4432 -3016.4432 191.98018 148.39324 26.457527 401.08976 -3016.4432 0 1987300 -3016.4433 -3016.4433 -7.5527366 -0.064243489 -15.86834 -6.7256267 -3016.4433 0 1987400 -3016.4433 -3016.4433 3.4712276 4.3711795 0.98804954 5.0544539 -3016.4433 0 1987500 -3016.4433 -3016.4433 -5.7718393 0.67995947 -4.3825018 -13.612976 -3016.4433 0 1987600 -3016.4433 -3016.4433 0.47478728 1.7374632 1.3382616 -1.6513629 -3016.4433 0 1987700 -3016.4433 -3016.4433 0.74756705 0.34096846 0.41486844 1.4868642 -3016.4433 0 1987800 -3016.4433 -3016.4433 0.42268376 0.21454082 0.86005983 0.19345062 -3016.4433 0 1987900 -3016.4433 -3016.4433 0.0015968457 -0.0052712777 0.021730036 -0.011668221 -3016.4433 0 1987937 -3016.4433 -3016.4433 -0.035721952 -0.023910826 -0.0086143185 -0.074640712 -3016.4433 0 Loop time of 2.16604 on 1 procs for 888 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 = -3016.17221343 -3016.44333164 -3016.44333164 Force two-norm initial, final = 38.7549 7.74064e-05 Force max component initial, final = 37.1583 7.09519e-05 Final line search alpha, max atom move = 1 7.09519e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4538 | 1.4538 | 1.4538 | 0.0 | 67.12 Neigh | 0.42268 | 0.42268 | 0.42268 | 0.0 | 19.51 Comm | 0.082607 | 0.082607 | 0.082607 | 0.0 | 3.81 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.05 Other | | 0.2055 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 239 Dangerous builds = 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 : 1987937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987937 -3014.4519 -3014.4519 11150.512 -1086.0088 40.801063 34496.743 -3014.4519 0 1988000 -3014.6565 -3014.6565 358.82409 2066.2466 2571.1635 -3560.9379 -3014.6565 0 1988100 -3014.663 -3014.663 -43.244773 -48.529185 -58.820289 -22.384844 -3014.663 0 1988200 -3014.6632 -3014.6632 47.584993 -3.8784057 40.914066 105.71932 -3014.6632 0 1988300 -3014.6632 -3014.6632 8.8380797 28.246314 -13.417748 11.685672 -3014.6632 0 1988400 -3014.6632 -3014.6632 -0.84319146 0.91236872 -2.9568687 -0.48507441 -3014.6632 0 1988500 -3014.6632 -3014.6632 1.705704 0.67143015 4.0215757 0.42410615 -3014.6632 0 1988600 -3014.6632 -3014.6632 0.73906863 -0.56174108 0.98903181 1.7899152 -3014.6632 0 1988700 -3014.6632 -3014.6632 0.0042993088 0.005411449 0.0012157812 0.0062706964 -3014.6632 0 1988800 -3014.6632 -3014.6632 0.0002032969 0.00023535906 0.000197546 0.00017698564 -3014.6632 0 1988856 -3014.6632 -3014.6632 6.5983917e-07 9.2370934e-06 3.0061851e-06 -1.0263761e-05 -3014.6632 0 Loop time of 1.94739 on 1 procs for 919 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 = -3014.45190902 -3014.66318004 -3014.66318004 Force two-norm initial, final = 34.19 3.02234e-08 Force max component initial, final = 32.8119 9.76241e-09 Final line search alpha, max atom move = 1 9.76241e-09 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.354 | 1.354 | 1.354 | 0.0 | 69.53 Neigh | 0.34609 | 0.34609 | 0.34609 | 0.0 | 17.77 Comm | 0.075638 | 0.075638 | 0.075638 | 0.0 | 3.88 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.02 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.07 Other | | 0.1701 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 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 : 1988856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988856 -3012.9988 -3012.9988 9334.747 -1495.7655 13.285119 29486.722 -3012.9988 0 1988900 -3013.1483 -3013.1483 -501.54719 -156.12889 -563.3046 -785.20808 -3013.1483 0 1989000 -3013.1543 -3013.1543 -172.41923 -626.44012 -304.18029 413.36274 -3013.1543 0 1989100 -3013.155 -3013.155 -7.3974704 41.044545 71.317805 -134.55476 -3013.155 0 1989200 -3013.155 -3013.155 3.4539339 12.317815 10.75767 -12.713683 -3013.155 0 1989300 -3013.155 -3013.155 -0.30546803 -0.55204405 -1.7350061 1.370646 -3013.155 0 1989400 -3013.155 -3013.155 0.51751616 -0.83410044 -0.2838709 2.6705198 -3013.155 0 1989500 -3013.155 -3013.155 0.17703907 0.47665534 -0.41213766 0.46659953 -3013.155 0 1989600 -3013.155 -3013.155 -0.40797072 -0.73202368 -0.0055999164 -0.48628856 -3013.155 0 1989700 -3013.155 -3013.155 0.015352751 0.076193711 0.01832568 -0.048461137 -3013.155 0 1989800 -3013.155 -3013.155 -0.0018992354 0.0058221613 -0.029573029 0.018053162 -3013.155 0 1989900 -3013.155 -3013.155 -0.0032168217 -0.0041612218 0.0013840863 -0.0068733296 -3013.155 0 1989984 -3013.155 -3013.155 6.7533313e-07 2.8970618e-07 4.5553029e-07 1.2807629e-06 -3013.155 0 Loop time of 2.26813 on 1 procs for 1128 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 = -3012.99884004 -3013.15498659 -3013.15498659 Force two-norm initial, final = 29.2379 1.73229e-09 Force max component initial, final = 28.0615 1.21886e-09 Final line search alpha, max atom move = 1 1.21886e-09 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6464 | 1.6464 | 1.6464 | 0.0 | 72.59 Neigh | 0.32036 | 0.32036 | 0.32036 | 0.0 | 14.12 Comm | 0.089692 | 0.089692 | 0.089692 | 0.0 | 3.95 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.07 Other | | 0.2097 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 272 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 : 1989984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989984 -3011.7963 -3011.7963 7709.7179 -1545.0265 67.943793 24606.236 -3011.7963 0 1990000 -3011.8905 -3011.8905 -39.472653 831.00995 468.56015 -1417.9881 -3011.8905 0 1990100 -3011.9056 -3011.9056 -47.23049 -46.943958 -44.959263 -49.78825 -3011.9056 0 1990200 -3011.9061 -3011.9061 62.840206 31.893459 70.214436 86.412722 -3011.9061 0 1990300 -3011.9061 -3011.9061 -8.0897082 -13.291593 0.97661102 -11.954142 -3011.9061 0 1990400 -3011.9061 -3011.9061 -9.7896981 -4.6625186 -15.795442 -8.9111338 -3011.9061 0 1990500 -3011.9061 -3011.9061 -3.8938978 -2.5657995 -7.6066649 -1.5092289 -3011.9061 0 1990600 -3011.9061 -3011.9061 0.20255728 0.15367237 0.28904613 0.16495335 -3011.9061 0 1990700 -3011.9061 -3011.9061 -0.31227335 -0.65102053 -0.13980659 -0.14599294 -3011.9061 0 1990800 -3011.9061 -3011.9061 -0.046093542 -0.35047241 -0.016461771 0.22865355 -3011.9061 0 1990816 -3011.9061 -3011.9061 -0.087248505 -0.33312569 0.013213139 0.058167041 -3011.9061 0 Loop time of 1.7983 on 1 procs for 832 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 = -3011.79627917 -3011.90612685 -3011.90612685 Force two-norm initial, final = 24.404 0.000336894 Force max component initial, final = 23.4278 0.00031731 Final line search alpha, max atom move = 1 0.00031731 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 69.79 Neigh | 0.30535 | 0.30535 | 0.30535 | 0.0 | 16.98 Comm | 0.083005 | 0.083005 | 0.083005 | 0.0 | 4.62 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.07 Other | | 0.1535 | | | 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: 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 = 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 : 1990816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990816 -3010.8313 -3010.8313 6010.1224 -1688.6579 -40.061605 19759.087 -3010.8313 0 1990900 -3010.9025 -3010.9025 1396.7746 834.83125 1721.3762 1634.1164 -3010.9025 0 1991000 -3010.9033 -3010.9033 17.450226 -78.579986 43.029946 87.900718 -3010.9033 0 1991100 -3010.9033 -3010.9033 43.707457 -127.17751 228.15776 30.142121 -3010.9033 0 1991200 -3010.9033 -3010.9033 -0.13498146 -0.3549687 0.28163142 -0.33160709 -3010.9033 0 1991300 -3010.9033 -3010.9033 0.11786323 0.22452639 -0.022548521 0.15161181 -3010.9033 0 1991305 -3010.9033 -3010.9033 -0.094561068 -0.11757182 -0.19089314 0.024781755 -3010.9033 0 Loop time of 1.17215 on 1 procs for 489 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 = -3010.83133958 -3010.90330972 -3010.90330972 Force two-norm initial, final = 19.6246 0.000385221 Force max component initial, final = 18.8202 0.000181875 Final line search alpha, max atom move = 1 0.000181875 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76621 | 0.76621 | 0.76621 | 0.0 | 65.37 Neigh | 0.27098 | 0.27098 | 0.27098 | 0.0 | 23.12 Comm | 0.04384 | 0.04384 | 0.04384 | 0.0 | 3.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.09025 | | | 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: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 196 Dangerous builds = 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 : 1991305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991305 -3010.0902 -3010.0902 4656.106 -1250.5598 -22.381151 15241.259 -3010.0902 0 1991400 -3010.1331 -3010.1331 71.608953 -4.2847578 163.29508 55.816541 -3010.1331 0 1991500 -3010.1335 -3010.1335 -61.506054 -124.08301 -35.796766 -24.638389 -3010.1335 0 1991600 -3010.1335 -3010.1335 -8.3931293 -25.46616 -0.95821033 1.2449823 -3010.1335 0 1991700 -3010.1335 -3010.1335 0.63443832 10.287854 -12.6035 4.2189609 -3010.1335 0 1991800 -3010.1335 -3010.1335 -0.018322844 0.042049447 -0.092418458 -0.0045995209 -3010.1335 0 1991900 -3010.1335 -3010.1335 -0.0025099325 0.0018457703 -0.013319694 0.0039441266 -3010.1335 0 1991946 -3010.1335 -3010.1335 -0.001686982 -0.0018144676 -0.002218951 -0.0010275274 -3010.1335 0 Loop time of 1.55995 on 1 procs for 641 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 = -3010.09020709 -3010.13347638 -3010.13347638 Force two-norm initial, final = 15.1268 3.69492e-06 Force max component initial, final = 14.5217 2.11469e-06 Final line search alpha, max atom move = 1 2.11469e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 68.06 Neigh | 0.29597 | 0.29597 | 0.29597 | 0.0 | 18.97 Comm | 0.070056 | 0.070056 | 0.070056 | 0.0 | 4.49 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.06 Other | | 0.131 | | | 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: 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 = 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 : 1991946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991946 -3009.5613 -3009.5613 3333.1776 -904.28002 127.13907 10776.674 -3009.5613 0 1992000 -3009.5828 -3009.5828 -437.39174 -182.56493 55.820444 -1185.4307 -3009.5828 0 1992100 -3009.5836 -3009.5836 15.67065 15.418665 79.301079 -47.707793 -3009.5836 0 1992200 -3009.5836 -3009.5836 -3.2830311 -1.5251279 -29.888821 21.564855 -3009.5836 0 1992300 -3009.5836 -3009.5836 5.0679658 17.355928 19.935181 -22.087212 -3009.5836 0 1992400 -3009.5836 -3009.5836 -0.23196097 -0.01258813 -0.39498325 -0.28831153 -3009.5836 0 1992500 -3009.5836 -3009.5836 -0.092716108 -0.16163832 -0.14222468 0.025714682 -3009.5836 0 1992600 -3009.5836 -3009.5836 -0.025585398 0.010179304 -0.042721853 -0.044213645 -3009.5836 0 1992700 -3009.5836 -3009.5836 0.0011250251 0.0050005471 -0.0035587432 0.0019332713 -3009.5836 0 1992800 -3009.5836 -3009.5836 5.6781312e-06 5.3501907e-06 6.525604e-06 5.1585987e-06 -3009.5836 0 1992893 -3009.5836 -3009.5836 8.8595611e-08 1.1351085e-07 6.0920174e-07 -4.5692576e-07 -3009.5836 0 Loop time of 2.04096 on 1 procs for 947 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 = -3009.56131109 -3009.58358314 -3009.58358314 Force two-norm initial, final = 10.7002 7.38451e-10 Force max component initial, final = 10.2705 5.80688e-10 Final line search alpha, max atom move = 1 5.80688e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 73.74 Neigh | 0.26573 | 0.26573 | 0.26573 | 0.0 | 13.02 Comm | 0.082408 | 0.082408 | 0.082408 | 0.0 | 4.04 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.06 Other | | 0.1864 | | | 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: 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 = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992893 -3009.2402 -3009.2402 1890.7049 -717.79379 21.911582 6367.9968 -3009.2402 0 1992900 -3009.2455 -3009.2455 565.36684 444.02665 281.61291 970.46095 -3009.2455 0 1993000 -3009.2483 -3009.2483 103.80969 35.568638 168.903 106.95743 -3009.2483 0 1993100 -3009.2483 -3009.2483 0.96294777 7.0172453 -0.88970604 -3.2386959 -3009.2483 0 1993200 -3009.2483 -3009.2483 0.75798335 1.934634 -1.4734488 1.8127649 -3009.2483 0 1993300 -3009.2483 -3009.2483 1.4259542 4.1104752 -4.6653825 4.8327699 -3009.2483 0 1993400 -3009.2483 -3009.2483 0.20300913 0.66053508 0.20318099 -0.25468868 -3009.2483 0 1993500 -3009.2483 -3009.2483 0.19917039 0.12331873 0.23198339 0.24220903 -3009.2483 0 1993600 -3009.2483 -3009.2483 -0.011313038 -0.25652151 0.22119791 0.0013844901 -3009.2483 0 1993700 -3009.2483 -3009.2483 -0.0047787129 0.02394755 -0.014739178 -0.023544511 -3009.2483 0 1993800 -3009.2483 -3009.2483 -0.0040971726 -0.0015869802 -0.0005713197 -0.010133218 -3009.2483 0 1993900 -3009.2483 -3009.2483 -0.00041136733 -0.00063473373 -0.00098296695 0.00038359871 -3009.2483 0 1994000 -3009.2483 -3009.2483 2.566865e-06 6.6863786e-07 4.0367913e-06 2.9951657e-06 -3009.2483 0 1994100 -3009.2483 -3009.2483 -3.7495604e-08 -4.1929029e-08 -8.2787661e-08 1.2229878e-08 -3009.2483 0 1994111 -3009.2483 -3009.2483 -1.7910039e-08 -1.3406094e-07 4.3262307e-08 3.7068518e-08 -3009.2483 0 Loop time of 2.15275 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.24016297 -3009.24832478 -3009.24832478 Force two-norm initial, final = 6.35029 1.78112e-10 Force max component initial, final = 6.07006 1.27804e-10 Final line search alpha, max atom move = 1 1.27804e-10 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 78.39 Neigh | 0.16767 | 0.16767 | 0.16767 | 0.0 | 7.79 Comm | 0.08024 | 0.08024 | 0.08024 | 0.0 | 3.73 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.02 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.07 Other | | 0.2156 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 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 : 1994111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994111 -3009.1178 -3009.1178 871.29068 0.94402502 29.147153 2583.7809 -3009.1178 0 1994200 -3009.1191 -3009.1191 -39.828575 -102.94934 -13.611073 -2.9253177 -3009.1191 0 1994300 -3009.1191 -3009.1191 0.12398171 0.011782335 -0.22838586 0.58854867 -3009.1191 0 1994400 -3009.1191 -3009.1191 2.0447729 0.44035551 2.3377 3.3562631 -3009.1191 0 1994500 -3009.1191 -3009.1191 -0.023359979 0.22861318 -0.30992414 0.011231021 -3009.1191 0 1994600 -3009.1191 -3009.1191 2.1805873e-05 4.1898091e-06 -0.00012998483 0.00019121264 -3009.1191 0 1994700 -3009.1191 -3009.1191 4.8043498e-05 3.780305e-05 6.8436265e-05 3.7891178e-05 -3009.1191 0 1994800 -3009.1191 -3009.1191 9.0415936e-09 4.3497133e-08 6.6824653e-08 -8.3197005e-08 -3009.1191 0 1994805 -3009.1191 -3009.1191 3.8027089e-08 4.996933e-09 8.0681011e-08 2.8403324e-08 -3009.1191 0 Loop time of 1.24179 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.11783854 -3009.11911122 -3009.11911122 Force two-norm initial, final = 2.55185 1.33253e-10 Force max component initial, final = 2.46317 7.69182e-11 Final line search alpha, max atom move = 1 7.69182e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93692 | 0.93692 | 0.93692 | 0.0 | 75.45 Neigh | 0.13318 | 0.13318 | 0.13318 | 0.0 | 10.73 Comm | 0.049229 | 0.049229 | 0.049229 | 0.0 | 3.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.08 Other | | 0.1213 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1994805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994805 -3009.1939 -3009.1939 -546.96579 30.056637 -143.55994 -1527.3941 -3009.1939 0 1994900 -3009.1943 -3009.1943 -1.698625 0.16734196 12.317992 -17.58121 -3009.1943 0 1995000 -3009.1943 -3009.1943 -0.41450474 -1.5591284 1.222501 -0.90688685 -3009.1943 0 1995100 -3009.1943 -3009.1943 0.22818201 0.059409038 -0.32629547 0.95143247 -3009.1943 0 1995200 -3009.1943 -3009.1943 -0.56420479 -1.8530366 0.73141012 -0.57098789 -3009.1943 0 1995300 -3009.1943 -3009.1943 -0.0046060078 0.040854596 -0.0021991673 -0.052473452 -3009.1943 0 1995400 -3009.1943 -3009.1943 0.006141123 0.020714047 -0.013210843 0.010920165 -3009.1943 0 1995433 -3009.1943 -3009.1943 0.013692829 -0.010438814 -0.011855609 0.063372909 -3009.1943 0 Loop time of 1.09722 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.19387055 -3009.19431621 -3009.19431621 Force two-norm initial, final = 1.51345 6.6218e-05 Force max component initial, final = 1.45616 6.04172e-05 Final line search alpha, max atom move = 1 6.04172e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84103 | 0.84103 | 0.84103 | 0.0 | 76.65 Neigh | 0.10334 | 0.10334 | 0.10334 | 0.0 | 9.42 Comm | 0.043071 | 0.043071 | 0.043071 | 0.0 | 3.93 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.08 Other | | 0.1087 | | | 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: 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 = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1995433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995433 -3009.4693 -3009.4693 -1732.5783 432.27828 -236.46353 -5393.5497 -3009.4693 0 1995500 -3009.475 -3009.475 -29.303894 -5.3403532 -39.625655 -42.945672 -3009.475 0 1995600 -3009.4751 -3009.4751 -0.40126782 -7.1289185 20.293792 -14.368677 -3009.4751 0 1995700 -3009.4751 -3009.4751 0.95646743 0.40519502 1.4744093 0.98979801 -3009.4751 0 1995800 -3009.4751 -3009.4751 0.51567096 0.57011396 -0.12723383 1.1041327 -3009.4751 0 1995900 -3009.4751 -3009.4751 -0.1191862 -0.13833182 -0.13256484 -0.086661932 -3009.4751 0 1996000 -3009.4751 -3009.4751 -0.080693871 -0.097210496 0.014046846 -0.15891796 -3009.4751 0 1996031 -3009.4751 -3009.4751 0.11993443 0.35040971 0.075073955 -0.065680359 -3009.4751 0 Loop time of 1.30913 on 1 procs for 598 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3009.46930952 -3009.47514514 -3009.47514514 Force two-norm initial, final = 5.35137 0.000362785 Force max component initial, final = 5.14186 0.000334022 Final line search alpha, max atom move = 1 0.000334022 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89078 | 0.89078 | 0.89078 | 0.0 | 68.04 Neigh | 0.25146 | 0.25146 | 0.25146 | 0.0 | 19.21 Comm | 0.046072 | 0.046072 | 0.046072 | 0.0 | 3.52 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.1198 | | | 9.15 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: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 144 Dangerous builds = 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 : 1996031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996031 -3009.9509 -3009.9509 -2728.9495 774.812 -59.425902 -8902.2345 -3009.9509 0 1996100 -3009.9675 -3009.9675 -261.08327 -340.94937 -101.29993 -341.00051 -3009.9675 0 1996200 -3009.9679 -3009.9679 1.6093464 0.40161607 1.8403499 2.5860732 -3009.9679 0 1996300 -3009.9679 -3009.9679 -10.230434 -13.437066 -14.397999 -2.8562381 -3009.9679 0 1996400 -3009.9679 -3009.9679 -3.0085483 5.605791 -10.371224 -4.2602119 -3009.9679 0 1996500 -3009.9679 -3009.9679 0.36363313 0.13852662 0.89894789 0.053424884 -3009.9679 0 1996600 -3009.9679 -3009.9679 0.0094113889 -0.029421317 0.028601803 0.029053681 -3009.9679 0 1996658 -3009.9679 -3009.9679 0.0014817232 0.011823131 -0.0035856335 -0.0037923277 -3009.9679 0 Loop time of 1.55609 on 1 procs for 627 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 = -3009.95093097 -3009.96786374 -3009.96786374 Force two-norm initial, final = 8.85057 1.24836e-05 Force max component initial, final = 8.48596 1.12683e-05 Final line search alpha, max atom move = 1 1.12683e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 68.74 Neigh | 0.25373 | 0.25373 | 0.25373 | 0.0 | 16.31 Comm | 0.085303 | 0.085303 | 0.085303 | 0.0 | 5.48 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1463 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 150 Dangerous builds = 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 : 1996658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996658 -3010.6444 -3010.6444 -3975.5017 1000.9019 -73.262491 -12854.144 -3010.6444 0 1996700 -3010.6771 -3010.6771 -823.13003 -1264.68 -1564.446 359.73591 -3010.6771 0 1996800 -3010.6792 -3010.6792 126.18867 14.088224 49.314804 315.16298 -3010.6792 0 1996900 -3010.6793 -3010.6793 27.063648 14.342881 8.9312745 57.916789 -3010.6793 0 1997000 -3010.6793 -3010.6793 6.4985968 6.8145532 5.2697168 7.4115205 -3010.6793 0 1997100 -3010.6793 -3010.6793 0.16293859 0.28648735 0.17372873 0.028599686 -3010.6793 0 1997200 -3010.6793 -3010.6793 -0.037437159 0.062889706 -0.05879856 -0.11640262 -3010.6793 0 1997300 -3010.6793 -3010.6793 -0.064917202 -0.11834819 -0.018462319 -0.057941096 -3010.6793 0 1997400 -3010.6793 -3010.6793 -0.025930289 0.001259431 -0.0070175555 -0.072032744 -3010.6793 0 1997500 -3010.6793 -3010.6793 -7.2353512e-06 -6.7880995e-05 -1.1767886e-05 5.7942828e-05 -3010.6793 0 1997520 -3010.6793 -3010.6793 -2.9265195e-06 -4.5369015e-06 -3.8573943e-06 -3.8526281e-07 -3010.6793 0 Loop time of 1.78092 on 1 procs for 862 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 = -3010.64437086 -3010.67925695 -3010.67925695 Force two-norm initial, final = 12.7511 7.47758e-09 Force max component initial, final = 12.2511 4.32294e-09 Final line search alpha, max atom move = 1 4.32294e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2661 | 1.2661 | 1.2661 | 0.0 | 71.09 Neigh | 0.27302 | 0.27302 | 0.27302 | 0.0 | 15.33 Comm | 0.068272 | 0.068272 | 0.068272 | 0.0 | 3.83 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.07 Other | | 0.172 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1997520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997520 -3011.56 -3011.56 -5099.1515 1219.8078 20.294264 -16537.557 -3011.56 0 1997600 -3011.618 -3011.618 17.46093 133.20244 22.035616 -102.85526 -3011.618 0 1997700 -3011.619 -3011.619 12.825748 -23.847088 7.9034552 54.420876 -3011.619 0 1997800 -3011.619 -3011.619 3.3972177 40.883307 -46.94636 16.254706 -3011.619 0 1997900 -3011.619 -3011.619 -0.023197874 -1.0101534 -0.019243812 0.95980355 -3011.619 0 1998000 -3011.619 -3011.619 -0.28309153 -0.20551958 -1.2591413 0.61538628 -3011.619 0 1998100 -3011.619 -3011.619 -0.12881544 0.70175975 -0.31710481 -0.77110124 -3011.619 0 1998200 -3011.619 -3011.619 -0.57695483 -0.77833394 -0.4279494 -0.52458116 -3011.619 0 1998300 -3011.619 -3011.619 0.039389786 0.14714123 -0.07413443 0.045162558 -3011.619 0 1998400 -3011.619 -3011.619 0.037985028 0.074185718 -0.0047413422 0.044510707 -3011.619 0 1998432 -3011.619 -3011.619 0.014398086 0.037907667 0.039135652 -0.033849063 -3011.619 0 Loop time of 2.35738 on 1 procs for 912 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 = -3011.55999646 -3011.61897969 -3011.61897969 Force two-norm initial, final = 16.4031 7.64002e-05 Force max component initial, final = 15.7579 3.72803e-05 Final line search alpha, max atom move = 1 3.72803e-05 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7569 | 1.7569 | 1.7569 | 0.0 | 74.53 Neigh | 0.25998 | 0.25998 | 0.25998 | 0.0 | 11.03 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 4.96 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.05 Other | | 0.2221 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 226 Dangerous builds = 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 : 1998432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998432 -3012.7106 -3012.7106 -6234.9273 1406.3222 14.769496 -20125.874 -3012.7106 0 1998500 -3012.7969 -3012.7969 -490.34055 -111.426 -705.79352 -653.80212 -3012.7969 0 1998600 -3012.8001 -3012.8001 -452.06706 -877.14809 -181.40425 -297.64884 -3012.8001 0 1998700 -3012.8002 -3012.8002 12.007677 28.443033 -1.821621 9.4016171 -3012.8002 0 1998800 -3012.8002 -3012.8002 -1.0295357 -1.1031032 -1.1718217 -0.81368209 -3012.8002 0 1998900 -3012.8002 -3012.8002 -1.3440643 -2.5306966 -2.352319 0.85082267 -3012.8002 0 1999000 -3012.8002 -3012.8002 0.36061188 0.51222397 -0.0088174999 0.57842917 -3012.8002 0 1999068 -3012.8002 -3012.8002 -0.22859331 -0.26432912 -0.28460238 -0.13684842 -3012.8002 0 Loop time of 1.42674 on 1 procs for 636 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 = -3012.71059053 -3012.80020823 -3012.80020823 Force two-norm initial, final = 19.9656 0.000409562 Force max component initial, final = 19.1712 0.00027101 Final line search alpha, max atom move = 1 0.00027101 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90388 | 0.90388 | 0.90388 | 0.0 | 63.35 Neigh | 0.29213 | 0.29213 | 0.29213 | 0.0 | 20.48 Comm | 0.074886 | 0.074886 | 0.074886 | 0.0 | 5.25 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.06 Other | | 0.1548 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 246 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999068 -3014.1115 -3014.1115 -7436.261 1360.888 42.256561 -23711.927 -3014.1115 0 1999100 -3014.229 -3014.229 479.19451 473.32083 699.5456 264.7171 -3014.229 0 1999200 -3014.2385 -3014.2385 -133.53327 -76.157786 -228.52017 -95.921858 -3014.2385 0 1999300 -3014.2387 -3014.2387 44.626033 -25.07654 173.23505 -14.28041 -3014.2387 0 1999400 -3014.2387 -3014.2387 2.3057433 2.3936457 4.1289775 0.39460669 -3014.2387 0 1999500 -3014.2387 -3014.2387 0.79825063 0.38790745 6.048309 -4.0414645 -3014.2387 0 1999600 -3014.2387 -3014.2387 0.27551815 0.22224173 -0.62636397 1.2306767 -3014.2387 0 1999700 -3014.2387 -3014.2387 -1.0631828 -1.700657 0.2765011 -1.7653925 -3014.2387 0 1999800 -3014.2387 -3014.2387 0.45133397 1.1870549 0.38139078 -0.21444378 -3014.2387 0 1999900 -3014.2387 -3014.2387 0.28827195 0.36311751 0.17022934 0.33146901 -3014.2387 0 1999960 -3014.2387 -3014.2387 0.063148007 -0.0039074741 0.26376802 -0.070416525 -3014.2387 0 Loop time of 2.39568 on 1 procs for 892 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 = -3014.111519 -3014.23868948 -3014.23868948 Force two-norm initial, final = 23.5123 0.000261622 Force max component initial, final = 22.5786 0.000251062 Final line search alpha, max atom move = 1 0.000251062 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7279 | 1.7279 | 1.7279 | 0.0 | 72.12 Neigh | 0.38948 | 0.38948 | 0.38948 | 0.0 | 16.26 Comm | 0.074674 | 0.074674 | 0.074674 | 0.0 | 3.12 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.05 Other | | 0.2021 | | | 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: 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 = 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 : 1999960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999960 -3015.7739 -3015.7739 -8732.2454 1008.5545 22.813086 -27228.104 -3015.7739 0 2000000 -3015.9355 -3015.9355 -1285.3104 -264.90042 -2213.447 -1377.5837 -3015.9355 0 2000100 -3015.9451 -3015.9451 6.9187082 -24.191723 -73.569912 118.51776 -3015.9451 0 2000200 -3015.9452 -3015.9452 -83.72281 -110.5463 -45.925002 -94.697131 -3015.9452 0 2000300 -3015.9452 -3015.9452 11.783299 23.000474 17.125589 -4.7761661 -3015.9452 0 2000400 -3015.9452 -3015.9452 -5.2204277 -5.9587334 2.5046345 -12.207184 -3015.9452 0 2000500 -3015.9452 -3015.9452 2.1842791 -0.62913564 3.1958639 3.9861089 -3015.9452 0 2000600 -3015.9452 -3015.9452 0.053534011 0.052715908 -0.1688014 0.27668752 -3015.9452 0 2000700 -3015.9452 -3015.9452 -0.003801095 0.029445795 0.021175554 -0.062024634 -3015.9452 0 2000800 -3015.9452 -3015.9452 -0.012059228 -0.0034119044 0.0026319366 -0.035397715 -3015.9452 0 2000900 -3015.9452 -3015.9452 -0.023143567 -0.010190469 -0.03613064 -0.023109593 -3015.9452 0 2001000 -3015.9452 -3015.9452 0.0045106697 0.00012229442 0.0059111289 0.0074985857 -3015.9452 0 2001100 -3015.9452 -3015.9452 -1.75978e-06 -1.2053674e-05 -3.8324971e-06 1.0606831e-05 -3015.9452 0 2001185 -3015.9452 -3015.9452 -5.6393568e-08 -1.7130287e-08 -1.6835908e-08 -1.3521451e-07 -3015.9452 0 Loop time of 2.6668 on 1 procs for 1225 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 = -3015.77393129 -3015.94520737 -3015.94520737 Force two-norm initial, final = 26.9811 1.49362e-10 Force max component initial, final = 25.9152 1.28695e-10 Final line search alpha, max atom move = 1 1.28695e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9101 | 1.9101 | 1.9101 | 0.0 | 71.63 Neigh | 0.39766 | 0.39766 | 0.39766 | 0.0 | 14.91 Comm | 0.11035 | 0.11035 | 0.11035 | 0.0 | 4.14 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.07 Other | | 0.2465 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 268 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001185 -3017.7064 -3017.7064 -9996.069 544.93343 158.97167 -30692.112 -3017.7064 0 2001200 -3017.8873 -3017.8873 9117.3536 9997.8065 6776.847 10577.407 -3017.8873 0 2001300 -3017.9238 -3017.9238 -441.41224 -214.96652 -536.18925 -573.08095 -3017.9238 0 2001400 -3017.9266 -3017.9266 40.259458 -12.101962 4.7206078 128.15973 -3017.9266 0 2001500 -3017.9266 -3017.9266 9.1286204 5.2248894 9.6233747 12.537597 -3017.9266 0 2001600 -3017.9266 -3017.9266 2.0463773 9.2608178 11.384485 -14.506171 -3017.9266 0 2001700 -3017.9266 -3017.9266 0.32160082 0.16096762 0.31692688 0.48690796 -3017.9266 0 2001800 -3017.9266 -3017.9266 -0.050059512 -0.084722015 -0.048193925 -0.017262595 -3017.9266 0 2001900 -3017.9266 -3017.9266 -0.0016002499 -0.0014265462 -0.0011025845 -0.0022716191 -3017.9266 0 2001969 -3017.9266 -3017.9266 -5.248479e-06 -2.6934382e-06 -2.2612479e-06 -1.0790751e-05 -3017.9266 0 Loop time of 1.82078 on 1 procs for 784 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 = -3017.7063837 -3017.92660611 -3017.92660611 Force two-norm initial, final = 30.395 1.22619e-08 Force max component initial, final = 29.1972 1.02654e-08 Final line search alpha, max atom move = 1 1.02654e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 69.20 Neigh | 0.30815 | 0.30815 | 0.30815 | 0.0 | 16.92 Comm | 0.075115 | 0.075115 | 0.075115 | 0.0 | 4.13 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.06 Other | | 0.1762 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2001969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001969 -3019.9032 -3019.9032 -11056.093 -240.15945 311.56737 -33239.686 -3019.9032 0 2002000 -3020.1476 -3020.1476 -9290.8153 -6114.1169 -11367.324 -10391.005 -3020.1476 0 2002100 -3020.1703 -3020.1703 -466.21274 -300.49958 73.804311 -1171.943 -3020.1703 0 2002200 -3020.1706 -3020.1706 27.864364 129.00782 -26.857328 -18.5574 -3020.1706 0 2002300 -3020.1707 -3020.1707 -15.847188 -49.168689 10.281892 -8.6547681 -3020.1707 0 2002400 -3020.1707 -3020.1707 -4.4327858 -2.1896372 -5.6970158 -5.4117043 -3020.1707 0 2002500 -3020.1707 -3020.1707 -0.00060364393 0.049042793 0.0064583051 -0.05731203 -3020.1707 0 2002600 -3020.1707 -3020.1707 0.012655172 0.042605805 0.071530933 -0.07617122 -3020.1707 0 2002639 -3020.1707 -3020.1707 -0.019641985 -0.030640638 -0.021545863 -0.0067394526 -3020.1707 0 Loop time of 1.44976 on 1 procs for 670 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 = -3019.90317604 -3020.17067662 -3020.17067662 Force two-norm initial, final = 32.9505 5.81303e-05 Force max component initial, final = 31.6026 2.91107e-05 Final line search alpha, max atom move = 1 2.91107e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92997 | 0.92997 | 0.92997 | 0.0 | 64.15 Neigh | 0.33219 | 0.33219 | 0.33219 | 0.0 | 22.91 Comm | 0.0582 | 0.0582 | 0.0582 | 0.0 | 4.01 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.07 Other | | 0.1282 | | | 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: 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 = 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 : 2002639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002639 -3022.3277 -3022.3277 -11782.759 -1102.3855 812.87752 -35058.769 -3022.3277 0 2002700 -3022.6213 -3022.6213 -1164.9195 -2036.1376 -2222.7108 764.08998 -3022.6213 0 2002800 -3022.6332 -3022.6332 77.037935 311.24463 -381.92951 301.79868 -3022.6332 0 2002900 -3022.6334 -3022.6334 -28.93761 -13.876738 9.8629073 -82.799 -3022.6334 0 2003000 -3022.6334 -3022.6334 6.1738156 17.668881 0.38949664 0.46306934 -3022.6334 0 2003100 -3022.6334 -3022.6334 2.7891 -1.4363374 4.5927666 5.2108709 -3022.6334 0 2003200 -3022.6334 -3022.6334 0.61746298 0.48220882 0.36791128 1.0022688 -3022.6334 0 2003300 -3022.6334 -3022.6334 -0.0040334987 0.0077628071 -0.02905172 0.0091884166 -3022.6334 0 2003400 -3022.6334 -3022.6334 -0.00036077336 -0.0026451571 0.0018847323 -0.00032189536 -3022.6334 0 2003434 -3022.6334 -3022.6334 -0.00019859025 0.00067065687 -0.00094489712 -0.00032153051 -3022.6334 0 Loop time of 1.78083 on 1 procs for 795 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 = -3022.32773663 -3022.63335885 -3022.63335885 Force two-norm initial, final = 34.8052 1.15544e-06 Force max component initial, final = 33.3116 8.97285e-07 Final line search alpha, max atom move = 1 8.97285e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2281 | 1.2281 | 1.2281 | 0.0 | 68.96 Neigh | 0.34729 | 0.34729 | 0.34729 | 0.0 | 19.50 Comm | 0.077113 | 0.077113 | 0.077113 | 0.0 | 4.33 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.06 Other | | 0.1271 | | | 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: 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 = 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 : 2003434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003434 -3024.8922 -3024.8922 -12170.225 -2470.3362 1481.4843 -35521.824 -3024.8922 0 2003500 -3025.2012 -3025.2012 -812.42779 -2659.8908 328.68438 -106.07694 -3025.2012 0 2003600 -3025.2128 -3025.2128 -24.876323 268.23301 -468.39414 125.53216 -3025.2128 0 2003700 -3025.2136 -3025.2136 -17.014674 -10.757855 -25.88633 -14.399838 -3025.2136 0 2003800 -3025.2136 -3025.2136 -29.50043 -16.499123 -49.100539 -22.901629 -3025.2136 0 2003900 -3025.2136 -3025.2136 20.895769 1.2214648 6.6863114 54.779532 -3025.2136 0 2004000 -3025.2136 -3025.2136 0.31577175 0.54707397 0.56284995 -0.16260867 -3025.2136 0 2004005 -3025.2136 -3025.2136 -0.098188463 -1.2114493 -0.17120992 1.0880938 -3025.2136 0 Loop time of 1.2295 on 1 procs for 571 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 = -3024.89216342 -3025.21364639 -3025.21364639 Force two-norm initial, final = 35.3765 0.00194141 Force max component initial, final = 33.7301 0.00114947 Final line search alpha, max atom move = 1 0.00114947 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74811 | 0.74811 | 0.74811 | 0.0 | 60.85 Neigh | 0.30753 | 0.30753 | 0.30753 | 0.0 | 25.01 Comm | 0.049665 | 0.049665 | 0.049665 | 0.0 | 4.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.1233 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 276 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 : 2004005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004005 -3027.4386 -3027.4386 -11832.074 -4174.774 2509.4107 -33830.857 -3027.4386 0 2004100 -3027.7319 -3027.7319 587.90394 -596.2768 266.42427 2093.5644 -3027.7319 0 2004200 -3027.7357 -3027.7357 -32.273653 -205.98262 -21.319837 130.4815 -3027.7357 0 2004300 -3027.7357 -3027.7357 -0.73729626 -89.54753 72.113622 15.222019 -3027.7357 0 2004400 -3027.7358 -3027.7358 2.7234509 3.1803009 8.2363545 -3.2463027 -3027.7358 0 2004500 -3027.7358 -3027.7358 -0.72426691 -9.7981129 12.964742 -5.3394297 -3027.7358 0 2004600 -3027.7358 -3027.7358 -0.75811811 -0.48211243 -0.45338419 -1.3388577 -3027.7358 0 2004700 -3027.7358 -3027.7358 -0.0080245905 -0.012927161 -0.042719506 0.031572896 -3027.7358 0 2004800 -3027.7358 -3027.7358 -0.0022096464 -0.0050489907 0.00035738121 -0.0019373297 -3027.7358 0 2004814 -3027.7358 -3027.7358 -6.9770926e-05 -7.5947985e-05 -2.2200319e-05 -0.00011116448 -3027.7358 0 Loop time of 1.51426 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.43857221 -3027.73576385 -3027.73576385 Force two-norm initial, final = 33.9404 2.54862e-07 Force max component initial, final = 32.1039 1.05502e-07 Final line search alpha, max atom move = 1 1.05502e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 66.61 Neigh | 0.31422 | 0.31422 | 0.31422 | 0.0 | 20.75 Comm | 0.064999 | 0.064999 | 0.064999 | 0.0 | 4.29 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.07 Other | | 0.1251 | | | 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: 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 = 304 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 : 2004814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004814 -3029.7145 -3029.7145 -10610.35 -6120.5791 3920.5927 -29631.063 -3029.7145 0 2004900 -3029.9343 -3029.9343 320.65955 998.86207 -158.40039 121.51698 -3029.9343 0 2005000 -3029.9382 -3029.9382 -4.7952972 30.148584 -35.978353 -8.5561218 -3029.9382 0 2005100 -3029.9383 -3029.9383 -99.489028 -90.353635 -43.461219 -164.65223 -3029.9383 0 2005200 -3029.9383 -3029.9383 -2.7088176 -3.3970587 -4.6781724 -0.051221781 -3029.9383 0 2005300 -3029.9383 -3029.9383 0.30426821 1.332759 7.3294918 -7.7494462 -3029.9383 0 2005400 -3029.9383 -3029.9383 0.85431872 -0.79947201 1.0809627 2.2814655 -3029.9383 0 2005500 -3029.9383 -3029.9383 0.00056104966 0.0067048738 0.012198514 -0.017220239 -3029.9383 0 2005600 -3029.9383 -3029.9383 -0.00015818074 0.00053986266 -0.00034958226 -0.00066482261 -3029.9383 0 2005636 -3029.9383 -3029.9383 -0.00013403923 -0.00075544517 6.7578236e-05 0.00028574925 -3029.9383 0 Loop time of 1.58107 on 1 procs for 822 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 = -3029.71449842 -3029.93827344 -3029.93827344 Force two-norm initial, final = 30.2342 1.03387e-06 Force max component initial, final = 28.1021 7.16101e-07 Final line search alpha, max atom move = 1 7.16101e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 66.61 Neigh | 0.29204 | 0.29204 | 0.29204 | 0.0 | 18.47 Comm | 0.073466 | 0.073466 | 0.073466 | 0.0 | 4.65 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.06 Other | | 0.1612 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 263 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 : 2005636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005636 -3031.4148 -3031.4148 -7997.8657 -8354.9871 5738.662 -21377.272 -3031.4148 0 2005700 -3031.5272 -3031.5272 -345.42066 573.29756 -1752.9464 143.38682 -3031.5272 0 2005800 -3031.5314 -3031.5314 38.512366 281.2367 -173.34124 7.6416385 -3031.5314 0 2005900 -3031.5314 -3031.5314 -113.03862 -42.166176 -219.04815 -77.901526 -3031.5314 0 2006000 -3031.5315 -3031.5315 9.6619644 6.2519967 18.767849 3.9660479 -3031.5315 0 2006100 -3031.5315 -3031.5315 -0.60501743 -0.54014862 0.19884841 -1.4737521 -3031.5315 0 2006200 -3031.5315 -3031.5315 0.060172655 1.0559814 -0.029754891 -0.84570859 -3031.5315 0 2006300 -3031.5315 -3031.5315 0.23651297 0.41305941 0.064187044 0.23229245 -3031.5315 0 2006400 -3031.5315 -3031.5315 0.14424306 0.42273746 -0.002846308 0.012838023 -3031.5315 0 2006405 -3031.5315 -3031.5315 -0.087964646 -0.54427445 0.067144624 0.21323589 -3031.5315 0 Loop time of 2.11875 on 1 procs for 769 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 = -3031.41480279 -3031.53146185 -3031.53146185 Force two-norm initial, final = 23.3359 0.000641595 Force max component initial, final = 20.2642 0.000515817 Final line search alpha, max atom move = 1 0.000515817 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 65.78 Neigh | 0.36602 | 0.36602 | 0.36602 | 0.0 | 17.28 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 5.28 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.05 Other | | 0.2459 | | | 11.61 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: 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 = 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 : 2006405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006405 -3032.2863 -3032.2863 -3903.723 -8872.7702 7689.672 -10528.071 -3032.2863 0 2006500 -3032.3156 -3032.3156 295.84199 132.94489 79.842222 674.73886 -3032.3156 0 2006600 -3032.316 -3032.316 9.0672583 9.7818359 8.5341836 8.8857554 -3032.316 0 2006700 -3032.316 -3032.316 -16.707548 -14.60976 -9.24112 -26.271763 -3032.316 0 2006800 -3032.316 -3032.316 -2.4544666 -2.9008462 -21.00465 16.542096 -3032.316 0 2006900 -3032.316 -3032.316 -0.57921897 -1.6267534 -0.043257004 -0.067646554 -3032.316 0 2007000 -3032.316 -3032.316 -0.012721096 -0.033161253 -0.12044955 0.11544752 -3032.316 0 2007100 -3032.316 -3032.316 -0.12034052 -0.090130324 -0.20681637 -0.064074872 -3032.316 0 2007108 -3032.316 -3032.316 -0.01581696 0.0073632265 -0.050469303 -0.0043448032 -3032.316 0 Loop time of 1.58173 on 1 procs for 703 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 = -3032.28633691 -3032.31596388 -3032.31596388 Force two-norm initial, final = 15.2925 7.98336e-05 Force max component initial, final = 9.97651 4.78049e-05 Final line search alpha, max atom move = 1 4.78049e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0852 | 1.0852 | 1.0852 | 0.0 | 68.61 Neigh | 0.28512 | 0.28512 | 0.28512 | 0.0 | 18.03 Comm | 0.07328 | 0.07328 | 0.07328 | 0.0 | 4.63 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1371 | | | 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: 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 : 2007108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007108 -3032.2955 -3032.2955 108.22991 -9051.6188 9098.6057 277.70283 -3032.2955 0 2007200 -3032.2979 -3032.2979 -3.5157335 -4.3696294 -5.5599595 -0.61761144 -3032.2979 0 2007300 -3032.2979 -3032.2979 0.12561651 0.15866451 0.17478557 0.043399438 -3032.2979 0 2007400 -3032.2979 -3032.2979 -0.076814778 -0.26955439 -0.10833401 0.14744407 -3032.2979 0 2007500 -3032.2979 -3032.2979 0.0059633753 0.0057596206 0.0038787587 0.0082517465 -3032.2979 0 2007600 -3032.2979 -3032.2979 -7.0076664e-05 -8.8638483e-05 -7.580857e-05 -4.578294e-05 -3032.2979 0 2007700 -3032.2979 -3032.2979 1.9920474e-07 4.6036456e-08 1.4925587e-07 4.023219e-07 -3032.2979 0 2007702 -3032.2979 -3032.2979 1.030665e-07 9.366251e-07 -4.7979232e-07 -1.4763328e-07 -3032.2979 0 Loop time of 1.03549 on 1 procs for 594 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 = -3032.29551386 -3032.29788903 -3032.29788903 Force two-norm initial, final = 12.1631 2.23412e-09 Force max component initial, final = 8.62058 8.87664e-10 Final line search alpha, max atom move = 1 8.87664e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83156 | 0.83156 | 0.83156 | 0.0 | 80.31 Neigh | 0.055239 | 0.055239 | 0.055239 | 0.0 | 5.33 Comm | 0.03893 | 0.03893 | 0.03893 | 0.0 | 3.76 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.07 Other | | 0.1088 | | | 10.51 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 = 46 Dangerous builds = 27 All done Total wall time: 1:39:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, 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 -2974.4643 -2974.4643 282441.19 -22291.721 -22291.721 891907.01 -2974.4643 0 100 -3020.4245 -3020.4245 6018.1532 9013.4754 14969.523 -5928.5384 -3020.4245 0 200 -3020.6143 -3020.6143 -3546.8193 -5882.9356 -2038.1575 -2719.3649 -3020.6143 0 300 -3020.7199 -3020.7199 48.137365 49.390867 16.020403 79.000823 -3020.7199 0 400 -3020.72 -3020.72 -67.470698 -35.723765 114.86819 -281.55652 -3020.72 0 500 -3020.7201 -3020.7201 -6.6320763 -9.0456457 -5.4684791 -5.3821042 -3020.7201 0 600 -3029.1296 -3029.1296 -4645.8413 1846.1193 -8032.8884 -7750.7548 -3029.1296 0 700 -3030.264 -3030.264 2841.0429 -1226.8965 -2960.071 12710.096 -3030.264 0 800 -3031.0758 -3031.0758 1860.0855 950.30304 3038.1004 1591.8531 -3031.0758 0 900 -3031.3428 -3031.3428 -3201.3558 -7431.1236 944.85866 -3117.8025 -3031.3428 0 1000 -3031.6274 -3031.6274 276.23003 -954.45385 -1258.2471 3041.391 -3031.6274 0 1100 -3031.6735 -3031.6735 392.72107 2666.6793 -5111.551 3623.0348 -3031.6735 0 1200 -3031.712 -3031.712 270.07451 52.747224 -453.03904 1210.5154 -3031.712 0 1300 -3031.7133 -3031.7133 -370.4524 -514.9529 -373.16167 -223.24261 -3031.7133 0 1400 -3031.7135 -3031.7135 33.946308 -50.484121 3.1884607 149.13458 -3031.7135 0 1500 -3031.7136 -3031.7136 18.300465 8.7926153 0.32490542 45.783875 -3031.7136 0 1600 -3031.7136 -3031.7136 23.661029 85.092929 -83.368345 69.258503 -3031.7136 0 1700 -3031.7136 -3031.7136 -3.2842914 35.909015 -24.400471 -21.361418 -3031.7136 0 1800 -3031.7136 -3031.7136 4.918638 6.2895068 -0.51167862 8.9780858 -3031.7136 0 1900 -3031.7136 -3031.7136 -8.7019785 -0.1271494 -15.930334 -10.048452 -3031.7136 0 2000 -3031.7136 -3031.7136 0.76942373 -0.0090558192 4.9510145 -2.6336875 -3031.7136 0 2100 -3031.7136 -3031.7136 0.20368476 1.0426529 -0.2527309 -0.17886777 -3031.7136 0 2200 -3031.7136 -3031.7136 -0.16217506 -0.34672195 -0.47175993 0.33195671 -3031.7136 0 2300 -3031.7136 -3031.7136 -1.2494054 -0.82751213 -1.2944478 -1.6262562 -3031.7136 0 2400 -3031.7136 -3031.7136 -0.50652615 -0.62970052 0.25113561 -1.1410135 -3031.7136 0 2500 -3031.7136 -3031.7136 -0.25925462 -0.30350898 -0.25351338 -0.22074152 -3031.7136 0 2600 -3031.7136 -3031.7136 0.090622754 0.037110696 0.043687424 0.19107014 -3031.7136 0 2700 -3031.7136 -3031.7136 0.0031046297 0.0019341253 0.0041165187 0.0032632452 -3031.7136 0 2756 -3031.7136 -3031.7136 0.0069448452 0.011716856 0.0014215011 0.0076961783 -3031.7136 0 Loop time of 5.98883 on 1 procs for 2756 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 = -2974.46428013 -3031.71363951 -3031.71363951 Force two-norm initial, final = 931.554 2.0178e-05 Force max component initial, final = 845.021 1.11273e-05 Final line search alpha, max atom move = 1 1.11273e-05 Iterations, force evaluations = 2756 5506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7044 | 3.7044 | 3.7044 | 0.0 | 61.86 Neigh | 1.585 | 1.585 | 1.585 | 0.0 | 26.47 Comm | 0.2416 | 0.2416 | 0.2416 | 0.0 | 4.03 Output | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.457 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 1295 Dangerous builds = 784 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2756 -2974.1269 -2974.1269 281002.09 58610.424 -100837.51 885233.35 -2974.1269 0 2800 -3018.6391 -3018.6391 34289.605 211.04497 47097.37 55560.399 -3018.6391 0 2900 -3019.5381 -3019.5381 -3644.5519 1225.2072 -15596.69 3437.8275 -3019.5381 0 3000 -3020.3944 -3020.3944 72609.451 61065.554 55281.726 101481.07 -3020.3944 0 3100 -3028.7593 -3028.7593 18916.803 57035.923 6954.8742 -7240.3875 -3028.7593 0 3200 -3030.4352 -3030.4352 -1742.4722 -3831.0952 -11252.453 9856.1311 -3030.4352 0 3300 -3030.9489 -3030.9489 2055.0904 1206.7313 5071.9883 -113.44827 -3030.9489 0 3400 -3031.9369 -3031.9369 -1889.0637 -1036.7259 -243.04378 -4387.4214 -3031.9369 0 3500 -3032.1454 -3032.1454 -419.37589 1356.9419 78.56464 -2693.6342 -3032.1454 0 3600 -3032.2605 -3032.2605 112.58153 355.30118 -23.062584 5.5059914 -3032.2605 0 3700 -3032.3188 -3032.3188 -2469.1428 -3055.4694 -1319.8988 -3032.0602 -3032.3188 0 3800 -3032.375 -3032.375 1280.2532 2465.2739 -502.36842 1877.8543 -3032.375 0 3900 -3032.392 -3032.392 3.631475 56.064209 -6.0904133 -39.079371 -3032.392 0 4000 -3032.3953 -3032.3953 68.50375 47.849282 340.30065 -182.63868 -3032.3953 0 4100 -3032.3969 -3032.3969 8.7648285 -19.543191 5.0098028 40.827874 -3032.3969 0 4200 -3032.3974 -3032.3974 -18.701131 -10.198217 -5.9762939 -39.928883 -3032.3974 0 4300 -3032.3982 -3032.3982 -782.92503 -1581.4845 -403.77378 -363.51682 -3032.3982 0 4400 -3032.3984 -3032.3984 -3.3457695 -2.1963209 -2.9179882 -4.9229994 -3032.3984 0 4500 -3032.3984 -3032.3984 49.062397 61.00043 128.11372 -41.926956 -3032.3984 0 4600 -3032.3985 -3032.3985 5.2714941 3.8656728 7.5691281 4.3796814 -3032.3985 0 4700 -3032.3985 -3032.3985 2.4930563 22.413055 -2.5870136 -12.346872 -3032.3985 0 4800 -3032.3985 -3032.3985 1.2235231 1.8313079 1.0750782 0.76418321 -3032.3985 0 4900 -3032.3985 -3032.3985 0.049152212 -0.15914482 1.2861544 -0.97955296 -3032.3985 0 5000 -3032.3985 -3032.3985 -0.56698167 -0.13524397 -0.42872913 -1.1369719 -3032.3985 0 5100 -3032.3985 -3032.3985 -0.26817699 0.071453427 -0.64656423 -0.22942017 -3032.3985 0 5200 -3032.3985 -3032.3985 -0.013895771 -0.0037930128 -0.018482164 -0.019412137 -3032.3985 0 5300 -3032.3985 -3032.3985 0.0032227305 0.001486508 0.0066474386 0.0015342449 -3032.3985 0 5400 -3032.3985 -3032.3985 0.013983154 0.025527565 -0.00080867553 0.017230571 -3032.3985 0 5500 -3032.3985 -3032.3985 0.00095570566 0.00061325732 0.0010240891 0.0012297706 -3032.3985 0 5600 -3032.3985 -3032.3985 4.0414179e-05 -9.3096985e-06 3.4967198e-05 9.5585038e-05 -3032.3985 0 5700 -3032.3985 -3032.3985 -3.7259684e-05 -2.4536073e-05 -5.1859989e-05 -3.5382991e-05 -3032.3985 0 5800 -3032.3985 -3032.3985 6.9460675e-07 2.992316e-07 9.217838e-07 8.6280485e-07 -3032.3985 0 5894 -3032.3985 -3032.3985 3.0450258e-07 6.3443546e-07 -2.330217e-07 5.12094e-07 -3032.3985 0 Loop time of 6.40171 on 1 procs for 3138 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 = -2974.12685578 -3032.39845697 -3032.39845697 Force two-norm initial, final = 929.707 8.47752e-10 Force max component initial, final = 838.814 5.99747e-10 Final line search alpha, max atom move = 1 5.99747e-10 Iterations, force evaluations = 3138 6270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1733 | 4.1733 | 4.1733 | 0.0 | 65.19 Neigh | 1.4478 | 1.4478 | 1.4478 | 0.0 | 22.62 Comm | 0.2593 | 0.2593 | 0.2593 | 0.0 | 4.05 Output | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5204 | | | 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: 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 = 1260 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5894 -3032.3887 -3032.3887 50.555487 -1486.7912 1504.1915 134.26615 -3032.3887 0 5900 -3032.3888 -3032.3888 42.702434 40.024743 154.19302 -66.110465 -3032.3888 0 6000 -3032.3888 -3032.3888 0.014925815 0.60299382 -0.25149651 -0.30671986 -3032.3888 0 6100 -3032.3888 -3032.3888 -0.016994679 0.08935526 -0.036917913 -0.10342138 -3032.3888 0 6124 -3032.3888 -3032.3888 -0.042611089 -0.042717912 -0.024881128 -0.060234227 -3032.3888 0 Loop time of 0.370705 on 1 procs for 230 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.3886887 -3032.38875711 -3032.38875711 Force two-norm initial, final = 2.0083 7.56859e-05 Force max component initial, final = 1.42514 5.70687e-05 Final line search alpha, max atom move = 1 5.70687e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28746 | 0.28746 | 0.28746 | 0.0 | 77.55 Neigh | 0.033288 | 0.033288 | 0.033288 | 0.0 | 8.98 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 3.95 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.08 Other | | 0.03495 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6124 -3032.3602 -3032.3602 147.63715 -1469.4384 1520.5351 391.81481 -3032.3602 0 6200 -3032.3603 -3032.3603 -7.1897446 -15.828615 -9.8927321 4.1521133 -3032.3603 0 6300 -3032.3603 -3032.3603 -1.1452446 -1.8509875 2.2223978 -3.8071441 -3032.3603 0 6400 -3032.3603 -3032.3603 1.1097359 -0.20744719 2.0627959 1.4738589 -3032.3603 0 6500 -3032.3603 -3032.3603 -0.29510536 1.282757 -0.075800672 -2.0922724 -3032.3603 0 6600 -3032.3603 -3032.3603 0.0062743671 0.003101676 -0.00024287591 0.015964301 -3032.3603 0 6700 -3032.3603 -3032.3603 -0.014045953 0.00067200598 -0.0049332871 -0.037876576 -3032.3603 0 6771 -3032.3603 -3032.3603 -0.00049609361 0.00058062307 0.00091798043 -0.0029868843 -3032.3603 0 Loop time of 1.04477 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.36022803 -3032.36032867 -3032.36032867 Force two-norm initial, final = 2.04114 3.05461e-06 Force max component initial, final = 1.44063 2.82991e-06 Final line search alpha, max atom move = 1 2.82991e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81817 | 0.81817 | 0.81817 | 0.0 | 78.31 Neigh | 0.086334 | 0.086334 | 0.086334 | 0.0 | 8.26 Comm | 0.039948 | 0.039948 | 0.039948 | 0.0 | 3.82 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.09937 | | | 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 = 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 : 6771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6771 -3032.3141 -3032.3141 239.55711 -1449.0971 1532.8201 634.94835 -3032.3141 0 6800 -3032.3142 -3032.3142 13.126317 19.512103 -5.1938302 25.060679 -3032.3142 0 6900 -3032.3142 -3032.3142 -27.523577 -33.60941 -18.831125 -30.130197 -3032.3142 0 7000 -3032.3142 -3032.3142 0.25566447 0.18188113 0.26052913 0.32458314 -3032.3142 0 7100 -3032.3142 -3032.3142 -0.077910658 -0.23618139 -0.10417506 0.10662447 -3032.3142 0 7164 -3032.3142 -3032.3142 0.48876799 0.73524837 0.33892185 0.39213376 -3032.3142 0 Loop time of 0.707923 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.31408146 -3032.31424112 -3032.31424112 Force two-norm initial, final = 2.09637 0.000870561 Force max component initial, final = 1.45228 0.000696652 Final line search alpha, max atom move = 1 0.000696652 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54441 | 0.54441 | 0.54441 | 0.0 | 76.90 Neigh | 0.063992 | 0.063992 | 0.063992 | 0.0 | 9.04 Comm | 0.02798 | 0.02798 | 0.02798 | 0.0 | 3.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.08 Other | | 0.07085 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7164 -3032.2514 -3032.2514 326.30101 -1425.4522 1541.3236 863.0317 -3032.2514 0 7200 -3032.2516 -3032.2516 -113.36604 -43.153115 -123.70756 -173.23745 -3032.2516 0 7300 -3032.2516 -3032.2516 -13.434705 -30.371014 -17.773258 7.8401565 -3032.2516 0 7400 -3032.2516 -3032.2516 -1.2160855 -1.1823761 -0.85970892 -1.6061715 -3032.2516 0 7500 -3032.2516 -3032.2516 -0.32099017 -0.73512215 -0.57403818 0.34618983 -3032.2516 0 7600 -3032.2516 -3032.2516 -0.63007272 -1.0193835 -0.65540315 -0.2154315 -3032.2516 0 7686 -3032.2516 -3032.2516 0.00400496 -0.007838454 0.0047450673 0.015108267 -3032.2516 0 Loop time of 0.860904 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.25139306 -3032.25163284 -3032.25163284 Force two-norm initial, final = 2.1672 3.44466e-05 Force max component initial, final = 1.46035 1.43144e-05 Final line search alpha, max atom move = 1 1.43144e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66289 | 0.66289 | 0.66289 | 0.0 | 77.00 Neigh | 0.082776 | 0.082776 | 0.082776 | 0.0 | 9.61 Comm | 0.033303 | 0.033303 | 0.033303 | 0.0 | 3.87 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.08115 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7686 -3032.1734 -3032.1734 406.16179 -1400.9738 1545.1315 1074.3276 -3032.1734 0 7700 -3032.1736 -3032.1736 -10.16343 88.509003 -91.432985 -27.566308 -3032.1736 0 7800 -3032.1737 -3032.1737 -2.1094193 5.8274591 -14.17557 2.0198529 -3032.1737 0 7900 -3032.1737 -3032.1737 0.34248558 1.0524534 0.56017842 -0.58517503 -3032.1737 0 8000 -3032.1737 -3032.1737 0.063731658 -0.42572918 0.39157961 0.22534454 -3032.1737 0 8100 -3032.1737 -3032.1737 -0.041588892 -0.027777203 -0.025781965 -0.071207508 -3032.1737 0 8200 -3032.1737 -3032.1737 -7.0479008e-05 0.00035937505 -0.00061408732 4.3275252e-05 -3032.1737 0 8300 -3032.1737 -3032.1737 -5.9905805e-07 1.3033332e-06 -2.3160909e-06 -7.844165e-07 -3032.1737 0 8393 -3032.1737 -3032.1737 -4.7132341e-08 1.1034606e-07 1.8417559e-07 -4.3591867e-07 -3032.1737 0 Loop time of 1.12473 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.17335713 -3032.17369306 -3032.17369306 Force two-norm initial, final = 2.24769 5.10114e-10 Force max component initial, final = 1.46397 4.13019e-10 Final line search alpha, max atom move = 1 4.13019e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88081 | 0.88081 | 0.88081 | 0.0 | 78.31 Neigh | 0.09335 | 0.09335 | 0.09335 | 0.0 | 8.30 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 3.82 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.09 Other | | 0.1064 | | | 9.46 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: 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 = 95 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 : 8393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8393 -3032.0812 -3032.0812 480.38976 -1373.7122 1545.3362 1269.5453 -3032.0812 0 8400 -3032.0815 -3032.0815 -183.61003 -271.8559 -99.960837 -179.01335 -3032.0815 0 8500 -3032.0816 -3032.0816 -2.0953516 -1.7079885 -0.49257704 -4.0854891 -3032.0816 0 8600 -3032.0816 -3032.0816 1.5161546 4.7599032 -4.8371282 4.625689 -3032.0816 0 8700 -3032.0816 -3032.0816 -0.083314529 -0.086854921 -0.032161522 -0.13092715 -3032.0816 0 8800 -3032.0816 -3032.0816 -0.044650552 -0.051369037 -0.064097222 -0.018485397 -3032.0816 0 8900 -3032.0816 -3032.0816 -3.0402496e-05 -0.00044404667 0.00079280866 -0.00043996948 -3032.0816 0 9000 -3032.0816 -3032.0816 -5.6868144e-06 -9.9131256e-06 -1.0374216e-05 3.2268983e-06 -3032.0816 0 9015 -3032.0816 -3032.0816 5.3544449e-07 1.484854e-06 1.5869224e-06 -1.465443e-06 -3032.0816 0 Loop time of 0.984401 on 1 procs for 622 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.08120199 -3032.08164454 -3032.08164454 Force two-norm initial, final = 2.33226 2.84194e-09 Force max component initial, final = 1.46419 1.50356e-09 Final line search alpha, max atom move = 1 1.50356e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76624 | 0.76624 | 0.76624 | 0.0 | 77.84 Neigh | 0.088255 | 0.088255 | 0.088255 | 0.0 | 8.97 Comm | 0.037506 | 0.037506 | 0.037506 | 0.0 | 3.81 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.07 Other | | 0.09153 | | | 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: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 86 Dangerous builds = 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 : 9015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9015 -3031.9762 -3031.9762 548.38714 -1344.706 1541.7489 1448.1185 -3031.9762 0 9100 -3031.9767 -3031.9767 3.5728217 3.3334339 3.4156298 3.9694013 -3031.9767 0 9200 -3031.9767 -3031.9767 -1.8358735 -4.047258 -1.3838228 -0.076539862 -3031.9767 0 9300 -3031.9767 -3031.9767 0.4684244 0.53774201 0.32704783 0.54048336 -3031.9767 0 9400 -3031.9767 -3031.9767 -0.050912308 -0.065457489 -0.056275222 -0.031004213 -3031.9767 0 9500 -3031.9767 -3031.9767 -0.010857835 -0.028084008 -0.0088499865 0.0043604877 -3031.9767 0 9600 -3031.9767 -3031.9767 -9.865465e-05 -0.00027661245 -0.00032420132 0.00030484983 -3031.9767 0 9700 -3031.9767 -3031.9767 -1.0964291e-06 -3.9491776e-06 8.5853288e-07 -1.9864264e-07 -3031.9767 0 9710 -3031.9767 -3031.9767 -3.8808146e-07 -7.3539182e-07 -2.3487695e-07 -1.939756e-07 -3031.9767 0 Loop time of 1.15357 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.97617245 -3031.97672743 -3031.97672743 Force two-norm initial, final = 2.4168 9.64076e-10 Force max component initial, final = 1.46082 6.96834e-10 Final line search alpha, max atom move = 1 6.96834e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92569 | 0.92569 | 0.92569 | 0.0 | 80.24 Neigh | 0.066573 | 0.066573 | 0.066573 | 0.0 | 5.77 Comm | 0.043899 | 0.043899 | 0.043899 | 0.0 | 3.81 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.09 Other | | 0.1162 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9710 -3031.8595 -3031.8595 610.10211 -1314.2094 1534.5242 1609.9916 -3031.8595 0 9800 -3031.8602 -3031.8602 27.303722 49.598611 -52.516509 84.829064 -3031.8602 0 9900 -3031.8602 -3031.8602 -1.041922 0.16505881 -2.6408417 -0.6499831 -3031.8602 0 10000 -3031.8602 -3031.8602 -0.31595896 1.5140687 0.89751794 -3.3594635 -3031.8602 0 10100 -3031.8602 -3031.8602 0.021455509 -0.7709206 1.4660722 -0.63078503 -3031.8602 0 10120 -3031.8602 -3031.8602 0.19207855 -0.21609047 0.28646307 0.50586305 -3031.8602 0 Loop time of 0.806084 on 1 procs for 410 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 = -3031.85951571 -3031.86018467 -3031.86018467 Force two-norm initial, final = 2.49798 0.000595748 Force max component initial, final = 1.52551 0.000479315 Final line search alpha, max atom move = 1 0.000479315 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57932 | 0.57932 | 0.57932 | 0.0 | 71.87 Neigh | 0.12636 | 0.12636 | 0.12636 | 0.0 | 15.68 Comm | 0.027254 | 0.027254 | 0.027254 | 0.0 | 3.38 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.05 Other | | 0.07266 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 107 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 : 10120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10120 -3031.7325 -3031.7325 665.74665 -1282.6859 1524.1319 1755.794 -3031.7325 0 10200 -3031.7332 -3031.7332 14.021279 136.45941 42.024447 -136.42002 -3031.7332 0 10300 -3031.7332 -3031.7332 10.059919 2.0975187 11.078345 17.003893 -3031.7332 0 10400 -3031.7332 -3031.7332 1.2840636 2.1122054 3.3520522 -1.6120669 -3031.7332 0 10500 -3031.7332 -3031.7332 0.0094625546 -0.13391404 0.089959047 0.072342657 -3031.7332 0 10600 -3031.7332 -3031.7332 0.017844736 0.060022211 -0.010695357 0.004207354 -3031.7332 0 10700 -3031.7332 -3031.7332 -0.00022527231 0.0012015116 9.9181669e-05 -0.0019765102 -3031.7332 0 10800 -3031.7332 -3031.7332 -0.00022655115 -0.00034530651 0.00023696856 -0.00057131551 -3031.7332 0 10891 -3031.7332 -3031.7332 -2.8182501e-07 -2.9340264e-07 -2.2212579e-07 -3.299466e-07 -3031.7332 0 Loop time of 1.21129 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.732468 -3031.73324898 -3031.73324898 Force two-norm initial, final = 2.57392 6.57868e-10 Force max component initial, final = 1.6637 3.12638e-10 Final line search alpha, max atom move = 1 3.12638e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96956 | 0.96956 | 0.96956 | 0.0 | 80.04 Neigh | 0.077232 | 0.077232 | 0.077232 | 0.0 | 6.38 Comm | 0.045541 | 0.045541 | 0.045541 | 0.0 | 3.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.08 Other | | 0.1179 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10891 -3031.5962 -3031.5962 714.81917 -1249.7086 1509.9034 1884.2628 -3031.5962 0 10900 -3031.5969 -3031.5969 122.01606 134.02972 199.09073 32.927732 -3031.5969 0 11000 -3031.5971 -3031.5971 9.518787 7.3502283 -31.275716 52.481849 -3031.5971 0 11100 -3031.5971 -3031.5971 -2.3625877 32.21028 8.5789373 -47.87698 -3031.5971 0 11200 -3031.5971 -3031.5971 0.57470045 0.23604044 1.167234 0.32082687 -3031.5971 0 11300 -3031.5971 -3031.5971 -0.55292464 -0.46733539 -0.83144544 -0.35999309 -3031.5971 0 11400 -3031.5971 -3031.5971 -0.0011856692 -0.00077961919 -0.001692175 -0.0010852133 -3031.5971 0 11416 -3031.5971 -3031.5971 -0.0023308781 -0.0020487094 -0.005335479 0.00039155405 -3031.5971 0 Loop time of 0.873588 on 1 procs for 525 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 = -3031.59624422 -3031.59713154 -3031.59713154 Force two-norm initial, final = 2.64117 5.50075e-06 Force max component initial, final = 1.78548 5.05573e-06 Final line search alpha, max atom move = 1 5.05573e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65209 | 0.65209 | 0.65209 | 0.0 | 74.64 Neigh | 0.10825 | 0.10825 | 0.10825 | 0.0 | 12.39 Comm | 0.034597 | 0.034597 | 0.034597 | 0.0 | 3.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.07788 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 11416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11416 -3031.452 -3031.452 758.02411 -1216.1402 1492.9076 1997.3049 -3031.452 0 11500 -3031.453 -3031.453 16.796874 13.75492 46.848714 -10.213012 -3031.453 0 11600 -3031.453 -3031.453 -1.7121965 -0.53307866 -0.60486846 -3.9986425 -3031.453 0 11700 -3031.453 -3031.453 0.39399852 3.9872422 0.5253457 -3.3305923 -3031.453 0 11800 -3031.453 -3031.453 -0.42640747 -0.21598079 -0.52479272 -0.5384489 -3031.453 0 11900 -3031.453 -3031.453 0.0039724083 0.01760422 -0.0040763372 -0.0016106576 -3031.453 0 12000 -3031.453 -3031.453 0.0005702124 0.00096480453 0.001199942 -0.00045410937 -3031.453 0 12100 -3031.453 -3031.453 5.5807862e-05 -0.00023111454 7.48274e-05 0.00032371073 -3031.453 0 12200 -3031.453 -3031.453 -7.3085124e-09 -6.0036369e-08 9.7429806e-08 -5.9318974e-08 -3031.453 0 12262 -3031.453 -3031.453 6.2903303e-08 -2.0262234e-08 1.0216764e-07 1.0680451e-07 -3031.453 0 Loop time of 1.40669 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.45202651 -3031.45301256 -3031.45301256 Force two-norm initial, final = 2.70021 2.34751e-10 Force max component initial, final = 1.89264 1.01207e-10 Final line search alpha, max atom move = 1 1.01207e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 77.67 Neigh | 0.12409 | 0.12409 | 0.12409 | 0.0 | 8.82 Comm | 0.054414 | 0.054414 | 0.054414 | 0.0 | 3.87 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.08 Other | | 0.1342 | | | 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: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 Neighbor list builds = 116 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 : 12262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12262 -3031.301 -3031.301 846.90216 -1060.9475 1498.9922 2102.6618 -3031.301 0 12300 -3031.3021 -3031.3021 -197.33795 -160.99976 -102.71459 -328.2995 -3031.3021 0 12400 -3031.3021 -3031.3021 0.13665 -16.925079 24.462902 -7.1278737 -3031.3021 0 12500 -3031.3021 -3031.3021 -0.94637908 0.24852327 -0.84320614 -2.2444544 -3031.3021 0 12600 -3031.3021 -3031.3021 0.081297058 0.92208412 -0.90657311 0.22838016 -3031.3021 0 12700 -3031.3021 -3031.3021 0.35073153 0.725017 0.08835865 0.23881894 -3031.3021 0 12800 -3031.3021 -3031.3021 -0.0012563973 -0.02466617 0.015049213 0.0058477646 -3031.3021 0 12841 -3031.3021 -3031.3021 0.00025653437 0.00089250642 0.0017543743 -0.0018772776 -3031.3021 0 Loop time of 1.12544 on 1 procs for 579 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 = -3031.30104976 -3031.30212893 -3031.30212893 Force two-norm initial, final = 2.72373 5.42365e-06 Force max component initial, final = 1.99254 1.77895e-06 Final line search alpha, max atom move = 1 1.77895e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84658 | 0.84658 | 0.84658 | 0.0 | 75.22 Neigh | 0.12774 | 0.12774 | 0.12774 | 0.0 | 11.35 Comm | 0.0387 | 0.0387 | 0.0387 | 0.0 | 3.44 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.1115 | | | 9.91 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: 60154 ave 60154 max 60154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60154 Ave neighs/atom = 518.569 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 : 12841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12841 -3031.1444 -3031.1444 826.52866 -1148.1317 1450.2828 2177.4349 -3031.1444 0 12900 -3031.1455 -3031.1455 -78.706853 -93.512954 33.833116 -176.44072 -3031.1455 0 13000 -3031.1456 -3031.1456 5.8143276 6.9549963 32.977383 -22.489397 -3031.1456 0 13100 -3031.1456 -3031.1456 -1.5286982 -8.798767 -4.6101577 8.82283 -3031.1456 0 13200 -3031.1456 -3031.1456 -1.8439568 -1.2961546 -1.914952 -2.3207638 -3031.1456 0 13300 -3031.1456 -3031.1456 -0.1708343 -0.31737502 -0.088944433 -0.10618346 -3031.1456 0 13400 -3031.1456 -3031.1456 -0.025185708 -0.035249242 -0.010433173 -0.029874708 -3031.1456 0 13500 -3031.1456 -3031.1456 0.096317734 0.13376228 0.097308916 0.057882009 -3031.1456 0 13600 -3031.1456 -3031.1456 0.0010462343 -0.0055728634 0.027455556 -0.01874399 -3031.1456 0 13700 -3031.1456 -3031.1456 2.6711553e-05 2.6009637e-05 2.280445e-05 3.1320573e-05 -3031.1456 0 13800 -3031.1456 -3031.1456 1.931329e-08 -2.8852877e-08 1.385016e-08 7.2942588e-08 -3031.1456 0 13801 -3031.1456 -3031.1456 -2.0851253e-07 -1.8140727e-07 -3.0423974e-07 -1.3989059e-07 -3031.1456 0 Loop time of 1.58123 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.14444138 -3031.145594 -3031.145594 Force two-norm initial, final = 2.78927 3.7426e-10 Force max component initial, final = 2.06346 2.88317e-10 Final line search alpha, max atom move = 1 2.88317e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2153 | 1.2153 | 1.2153 | 0.0 | 76.86 Neigh | 0.15569 | 0.15569 | 0.15569 | 0.0 | 9.85 Comm | 0.060652 | 0.060652 | 0.060652 | 0.0 | 3.84 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.08 Other | | 0.1481 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 140 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 : 13801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13801 -3030.9836 -3030.9836 1007.037 -866.49345 1434.051 2453.5534 -3030.9836 0 13900 -3030.9848 -3030.9848 -6.4755315 -47.556883 58.490632 -30.360343 -3030.9848 0 14000 -3030.9848 -3030.9848 6.3196088 4.2479464 6.0483666 8.6625135 -3030.9848 0 14100 -3030.9848 -3030.9848 -0.5715593 -0.016182991 -0.1532217 -1.5452732 -3030.9848 0 14200 -3030.9848 -3030.9848 0.48738192 0.40947634 0.093120726 0.95954869 -3030.9848 0 14300 -3030.9848 -3030.9848 -0.41646106 -0.137278 -0.48646695 -0.62563824 -3030.9848 0 14400 -3030.9848 -3030.9848 0.031391723 -0.077040709 -0.066848054 0.23806393 -3030.9848 0 14500 -3030.9848 -3030.9848 0.00062304276 0.060088425 0.055316352 -0.11353565 -3030.9848 0 14600 -3030.9848 -3030.9848 -0.00071275693 -0.0018783127 -0.0018899156 0.0016299575 -3030.9848 0 14700 -3030.9848 -3030.9848 -8.2795835e-06 -1.4356885e-05 3.9107473e-05 -4.9589338e-05 -3030.9848 0 14800 -3030.9848 -3030.9848 -1.1745327e-05 -6.1030802e-06 -1.8969001e-05 -1.0163901e-05 -3030.9848 0 14900 -3030.9848 -3030.9848 -6.7172304e-08 1.4642367e-07 -2.7401716e-07 -7.3923422e-08 -3030.9848 0 14942 -3030.9848 -3030.9848 -7.3887314e-08 -1.1492098e-07 -6.0805739e-08 -4.5935222e-08 -3030.9848 0 Loop time of 1.77579 on 1 procs for 1141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.98355427 -3030.98484368 -3030.98484368 Force two-norm initial, final = 2.90086 1.77531e-10 Force max component initial, final = 2.3252 1.08917e-10 Final line search alpha, max atom move = 1 1.08917e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 80.29 Neigh | 0.11059 | 0.11059 | 0.11059 | 0.0 | 6.23 Comm | 0.066594 | 0.066594 | 0.066594 | 0.0 | 3.75 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.08 Other | | 0.1711 | | | 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: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14942 -3030.8192 -3030.8192 872.28108 -1078.6695 1397.6419 2297.8709 -3030.8192 0 15000 -3030.8204 -3030.8204 32.376886 109.18898 38.164533 -50.222856 -3030.8204 0 15100 -3030.8204 -3030.8204 -1.2410086 3.4873261 0.23862526 -7.4489771 -3030.8204 0 15200 -3030.8204 -3030.8204 2.880728 4.0137315 -0.94732933 5.5757818 -3030.8204 0 15300 -3030.8204 -3030.8204 0.57948033 0.78579498 0.56744078 0.38520523 -3030.8204 0 15338 -3030.8204 -3030.8204 -0.71301798 -0.28335487 -1.164476 -0.69122307 -3030.8204 0 Loop time of 0.807102 on 1 procs for 396 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 = -3030.81916785 -3030.82043769 -3030.82043769 Force two-norm initial, final = 2.83571 0.0013185 Force max component initial, final = 2.17775 0.00110362 Final line search alpha, max atom move = 1 0.00110362 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60787 | 0.60787 | 0.60787 | 0.0 | 75.31 Neigh | 0.097081 | 0.097081 | 0.097081 | 0.0 | 12.03 Comm | 0.03939 | 0.03939 | 0.03939 | 0.0 | 4.88 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.06 Other | | 0.06213 | | | 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: 60074 ave 60074 max 60074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60074 Ave neighs/atom = 517.879 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15338 -3030.6519 -3030.6519 887.602 -1043.7483 1367.4814 2339.0729 -3030.6519 0 15400 -3030.6532 -3030.6532 -32.314671 -85.829323 -28.965679 17.850988 -3030.6532 0 15500 -3030.6532 -3030.6532 -0.20338352 -17.555036 -27.810115 44.755001 -3030.6532 0 15600 -3030.6532 -3030.6532 -0.62712834 1.7788765 -2.6336522 -1.0266092 -3030.6532 0 15700 -3030.6532 -3030.6532 0.70388377 0.94361481 0.69915237 0.46888415 -3030.6532 0 15733 -3030.6532 -3030.6532 0.37641114 0.27705658 0.74343302 0.10874382 -3030.6532 0 Loop time of 1.36492 on 1 procs for 395 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 = -3030.65193326 -3030.65324283 -3030.65324283 Force two-norm initial, final = 2.84412 0.000760784 Force max component initial, final = 2.21688 0.000704604 Final line search alpha, max atom move = 1 0.000704604 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80016 | 0.80016 | 0.80016 | 0.0 | 58.62 Neigh | 0.38581 | 0.38581 | 0.38581 | 0.0 | 28.27 Comm | 0.068148 | 0.068148 | 0.068148 | 0.0 | 4.99 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.04 Other | | 0.1102 | | | 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: 60138 ave 60138 max 60138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60138 Ave neighs/atom = 518.431 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15733 -3030.4829 -3030.4829 1003.2581 -904.73062 1482.7327 2431.7721 -3030.4829 0 15800 -3030.4843 -3030.4843 63.838311 2.9243514 162.36219 26.228394 -3030.4843 0 15900 -3030.4843 -3030.4843 -0.35288848 0.27426207 -0.56323474 -0.76969275 -3030.4843 0 16000 -3030.4843 -3030.4843 -0.56458172 -0.92970303 -0.85890519 0.094863066 -3030.4843 0 16100 -3030.4843 -3030.4843 0.014551546 0.018943358 0.059236287 -0.034525006 -3030.4843 0 16200 -3030.4843 -3030.4843 0.0062935899 0.011173295 0.011711061 -0.0040035862 -3030.4843 0 16300 -3030.4843 -3030.4843 0.0066165411 0.0062165358 0.0024030389 0.011230049 -3030.4843 0 16400 -3030.4843 -3030.4843 0.0056191995 0.0036872563 0.0095435688 0.0036267733 -3030.4843 0 16417 -3030.4843 -3030.4843 -0.00047113232 0.0001516985 -5.82282e-06 -0.0015592726 -3030.4843 0 Loop time of 1.30753 on 1 procs for 684 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 = -3030.4829383 -3030.48431157 -3030.48431157 Force two-norm initial, final = 2.92535 2.67172e-06 Force max component initial, final = 2.30481 1.47786e-06 Final line search alpha, max atom move = 1 1.47786e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97483 | 0.97483 | 0.97483 | 0.0 | 74.56 Neigh | 0.15523 | 0.15523 | 0.15523 | 0.0 | 11.87 Comm | 0.059009 | 0.059009 | 0.059009 | 0.0 | 4.51 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.1174 | | | 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: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 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 : 16417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16417 -3030.3131 -3030.3131 905.91008 -973.19627 1304.1609 2386.7656 -3030.3131 0 16500 -3030.3145 -3030.3145 -23.927829 -20.886088 -35.91641 -14.980989 -3030.3145 0 16600 -3030.3145 -3030.3145 2.0893984 -2.2733383 -9.710989 18.252523 -3030.3145 0 16700 -3030.3145 -3030.3145 0.94317049 -0.11543548 1.2923719 1.6525751 -3030.3145 0 16800 -3030.3145 -3030.3145 0.13427075 -0.14397982 0.38166361 0.16512847 -3030.3145 0 16900 -3030.3145 -3030.3145 0.046996058 0.044694859 0.090712753 0.0055805602 -3030.3145 0 17000 -3030.3145 -3030.3145 0.00072951058 0.0058876703 -0.0039326368 0.00023349817 -3030.3145 0 17100 -3030.3145 -3030.3145 -8.0471384e-05 -0.00031681263 0.00021554818 -0.00014014971 -3030.3145 0 17190 -3030.3145 -3030.3145 2.9876344e-06 4.046422e-06 2.9532448e-06 1.9632363e-06 -3030.3145 0 Loop time of 1.40993 on 1 procs for 773 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 = -3030.31308034 -3030.31448312 -3030.31448312 Force two-norm initial, final = 2.83399 5.14317e-09 Force max component initial, final = 2.26225 3.83558e-09 Final line search alpha, max atom move = 1 3.83558e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 78.49 Neigh | 0.10849 | 0.10849 | 0.10849 | 0.0 | 7.69 Comm | 0.05305 | 0.05305 | 0.05305 | 0.0 | 3.76 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.08 Other | | 0.1403 | | | 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: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 93 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 : 17190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17190 -3030.1434 -3030.1434 907.62624 -937.85041 1268.8679 2391.8612 -3030.1434 0 17200 -3030.1444 -3030.1444 404.37926 -575.84291 1431.0177 357.963 -3030.1444 0 17300 -3030.1447 -3030.1447 -8.4240934 -10.951502 -9.2071913 -5.1135869 -3030.1447 0 17400 -3030.1447 -3030.1447 -3.0578906 5.112322 -13.424956 -0.8610384 -3030.1447 0 17500 -3030.1447 -3030.1447 1.037119 1.9754031 1.5485284 -0.41257461 -3030.1447 0 17507 -3030.1447 -3030.1447 -0.6946504 -0.60821035 -0.81870906 -0.65703178 -3030.1447 0 Loop time of 0.679651 on 1 procs for 317 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.14336667 -3030.14472029 -3030.14472029 Force two-norm initial, final = 2.81306 0.00140778 Force max component initial, final = 2.26717 0.000776043 Final line search alpha, max atom move = 1 0.000776043 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44951 | 0.44951 | 0.44951 | 0.0 | 66.14 Neigh | 0.14267 | 0.14267 | 0.14267 | 0.0 | 20.99 Comm | 0.027897 | 0.027897 | 0.027897 | 0.0 | 4.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.07 Other | | 0.059 | | | 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: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17507 -3029.9741 -3029.9741 1112.7374 -791.77123 1244.6231 2885.3604 -3029.9741 0 17600 -3029.9756 -3029.9756 20.563234 82.348122 -6.5196883 -14.138732 -3029.9756 0 17700 -3029.9756 -3029.9756 -7.1457301 -3.1315521 -8.8220753 -9.4835629 -3029.9756 0 17800 -3029.9756 -3029.9756 -2.4055271 -3.6258722 -2.348981 -1.2417281 -3029.9756 0 17900 -3029.9756 -3029.9756 -0.16003042 -0.26391576 -0.052684148 -0.16349137 -3029.9756 0 17926 -3029.9756 -3029.9756 -0.044666498 0.13982062 0.043491076 -0.31731119 -3029.9756 0 Loop time of 0.831202 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 = -3029.97408594 -3029.97558945 -3029.97558945 Force two-norm initial, final = 3.15984 0.000332577 Force max component initial, final = 2.73504 0.000300777 Final line search alpha, max atom move = 1 0.000300777 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59771 | 0.59771 | 0.59771 | 0.0 | 71.91 Neigh | 0.12213 | 0.12213 | 0.12213 | 0.0 | 14.69 Comm | 0.033038 | 0.033038 | 0.033038 | 0.0 | 3.97 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.07753 | | | 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: 60090 ave 60090 max 60090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60090 Ave neighs/atom = 518.017 Neighbor list builds = 102 Dangerous builds = 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 : 17926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17926 -3029.8065 -3029.8065 900.48006 -867.70604 1196.6393 2372.5069 -3029.8065 0 18000 -3029.8078 -3029.8078 9.6363601 -14.081286 16.294503 26.695864 -3029.8078 0 18100 -3029.8078 -3029.8078 -4.4186882 -2.8192591 -4.952466 -5.4843394 -3029.8078 0 18200 -3029.8078 -3029.8078 0.64115677 -2.625322 0.61070946 3.9380829 -3029.8078 0 18300 -3029.8078 -3029.8078 -0.75792124 -0.66320307 -0.90925152 -0.70130913 -3029.8078 0 18400 -3029.8078 -3029.8078 -0.026423187 -0.031237993 -0.021246988 -0.02678458 -3029.8078 0 18500 -3029.8078 -3029.8078 -5.364344e-06 -3.8288562e-05 -2.1707641e-05 4.3903171e-05 -3029.8078 0 18600 -3029.8078 -3029.8078 1.4751829e-05 2.5492895e-05 -5.3509892e-06 2.4113582e-05 -3029.8078 0 18700 -3029.8078 -3029.8078 3.5221397e-07 3.3146324e-09 1.2152081e-06 -1.6188081e-07 -3029.8078 0 18781 -3029.8078 -3029.8078 -2.2952136e-09 -2.0437016e-09 9.3408339e-09 -1.4182773e-08 -3029.8078 0 Loop time of 1.62992 on 1 procs for 855 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 = -3029.80650319 -3029.80782943 -3029.80782943 Force two-norm initial, final = 2.74734 3.70604e-11 Force max component initial, final = 2.24901 1.34444e-11 Final line search alpha, max atom move = 1 1.34444e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2934 | 1.2934 | 1.2934 | 0.0 | 79.35 Neigh | 0.092375 | 0.092375 | 0.092375 | 0.0 | 5.67 Comm | 0.057113 | 0.057113 | 0.057113 | 0.0 | 3.50 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.08 Other | | 0.1855 | | | 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: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18781 -3029.6404 -3029.6404 892.63015 -833.82394 1159.5581 2352.1563 -3029.6404 0 18800 -3029.6416 -3029.6416 32.305339 187.40423 127.59037 -218.07859 -3029.6416 0 18900 -3029.6417 -3029.6417 3.763013 -7.5018847 13.930512 4.8604118 -3029.6417 0 19000 -3029.6417 -3029.6417 5.0749209 15.431267 -6.2504897 6.0439853 -3029.6417 0 19100 -3029.6417 -3029.6417 1.3464081 -3.0796483 3.8148214 3.3040513 -3029.6417 0 19200 -3029.6417 -3029.6417 0.092268384 0.081289442 0.00051622927 0.19499948 -3029.6417 0 19300 -3029.6417 -3029.6417 0.020229406 0.031569778 0.023795232 0.0053232088 -3029.6417 0 19400 -3029.6417 -3029.6417 0.015216271 0.021522106 0.01008789 0.014038819 -3029.6417 0 19500 -3029.6417 -3029.6417 0.01919939 0.018833228 0.019513071 0.019251871 -3029.6417 0 19600 -3029.6417 -3029.6417 5.9551348e-07 1.4653731e-05 1.7803193e-05 -3.0670384e-05 -3029.6417 0 19700 -3029.6417 -3029.6417 1.8206738e-07 7.1350551e-08 -1.4826482e-07 6.2311641e-07 -3029.6417 0 19800 -3029.6417 -3029.6417 -1.920021e-08 -3.4780726e-07 2.2545946e-07 6.474717e-08 -3029.6417 0 19839 -3029.6417 -3029.6417 1.5072637e-08 2.1340574e-08 7.5430529e-08 -5.1553192e-08 -3029.6417 0 Loop time of 1.90253 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 = -3029.64044513 -3029.6417446 -3029.6417446 Force two-norm initial, final = 2.7058 1.07376e-10 Force max component initial, final = 2.2298 7.15081e-11 Final line search alpha, max atom move = 1 7.15081e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4792 | 1.4792 | 1.4792 | 0.0 | 77.75 Neigh | 0.15865 | 0.15865 | 0.15865 | 0.0 | 8.34 Comm | 0.072192 | 0.072192 | 0.072192 | 0.0 | 3.79 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.001497 | 0.001497 | 0.001497 | 0.0 | 0.08 Other | | 0.1907 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 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 : 19839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19839 -3029.4766 -3029.4766 881.6528 -800.1351 1121.6884 2323.405 -3029.4766 0 19900 -3029.4779 -3029.4779 -51.09409 -223.87595 222.53293 -151.93925 -3029.4779 0 20000 -3029.4779 -3029.4779 -7.1432382 0.36125997 -24.233143 2.442168 -3029.4779 0 20100 -3029.4779 -3029.4779 -0.02133086 2.8825034 -6.7570177 3.8105217 -3029.4779 0 20177 -3029.4779 -3029.4779 0.31421433 0.41597359 -0.022194386 0.54886378 -3029.4779 0 Loop time of 0.709091 on 1 procs for 338 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 = -3029.47663418 -3029.47789863 -3029.47789863 Force two-norm initial, final = 2.65711 0.000682029 Force max component initial, final = 2.20262 0.000520326 Final line search alpha, max atom move = 1 0.000520326 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4572 | 0.4572 | 0.4572 | 0.0 | 64.48 Neigh | 0.16403 | 0.16403 | 0.16403 | 0.0 | 23.13 Comm | 0.029109 | 0.029109 | 0.029109 | 0.0 | 4.11 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.06 Other | | 0.05825 | | | 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: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 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 : 20177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20177 -3029.3156 -3029.3156 868.14154 -766.38314 1083.083 2287.7248 -3029.3156 0 20200 -3029.3167 -3029.3167 -253.97258 -112.00452 -293.46084 -356.45238 -3029.3167 0 20300 -3029.3168 -3029.3168 70.876195 165.93061 -11.526736 58.224706 -3029.3168 0 20400 -3029.3168 -3029.3168 -0.5243603 2.6791681 -10.052208 5.7999589 -3029.3168 0 20500 -3029.3168 -3029.3168 0.05663506 0.22712059 0.1312915 -0.18850691 -3029.3168 0 20600 -3029.3168 -3029.3168 0.12854242 0.12277283 0.14101131 0.12184313 -3029.3168 0 20700 -3029.3168 -3029.3168 0.028132479 -0.063273276 -0.0037092952 0.15138001 -3029.3168 0 20800 -3029.3168 -3029.3168 0.16492854 0.25314424 0.088172224 0.15346917 -3029.3168 0 20900 -3029.3168 -3029.3168 -0.0038397268 -0.022189281 0.021466965 -0.010796865 -3029.3168 0 20907 -3029.3168 -3029.3168 0.0028984899 0.013384866 -0.0088665205 0.004177124 -3029.3168 0 Loop time of 1.32982 on 1 procs for 730 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 = -3029.31558708 -3029.31680932 -3029.31680932 Force two-norm initial, final = 2.60235 4.76595e-05 Force max component initial, final = 2.16887 1.26902e-05 Final line search alpha, max atom move = 1 1.26902e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 75.90 Neigh | 0.14175 | 0.14175 | 0.14175 | 0.0 | 10.66 Comm | 0.051059 | 0.051059 | 0.051059 | 0.0 | 3.84 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.09 Other | | 0.1263 | | | 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: 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 = 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 : 20907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20907 -3029.1578 -3029.1578 851.38019 -733.81632 1043.9071 2244.0498 -3029.1578 0 21000 -3029.1589 -3029.1589 3.4334608 5.9635751 -0.54349171 4.880299 -3029.1589 0 21100 -3029.159 -3029.159 1.7364251 2.0450419 0.11436702 3.0498662 -3029.159 0 21200 -3029.159 -3029.159 -0.10267154 0.1795716 -0.087797504 -0.39978871 -3029.159 0 21300 -3029.159 -3029.159 -0.0036042547 -0.00047442151 0.0050316059 -0.015369949 -3029.159 0 21400 -3029.159 -3029.159 -0.0047604398 -0.010925517 -0.0078602048 0.0045044021 -3029.159 0 21500 -3029.159 -3029.159 0.00036839363 -2.6685959e-05 0.00053230938 0.00059955745 -3029.159 0 21600 -3029.159 -3029.159 2.0545755e-06 0.00061662438 -0.00021161092 -0.00039884974 -3029.159 0 21652 -3029.159 -3029.159 -8.4075205e-07 1.7802506e-06 3.6000585e-06 -7.9025653e-06 -3029.159 0 Loop time of 1.30677 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.15777712 -3029.15895103 -3029.15895103 Force two-norm initial, final = 2.54102 9.66073e-09 Force max component initial, final = 2.12754 7.49221e-09 Final line search alpha, max atom move = 1 7.49221e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 76.93 Neigh | 0.12423 | 0.12423 | 0.12423 | 0.0 | 9.51 Comm | 0.049577 | 0.049577 | 0.049577 | 0.0 | 3.79 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.08 Other | | 0.1264 | | | 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: 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 = 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 : 21652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21652 -3029.0038 -3029.0038 935.65395 -662.1068 1211.6767 2257.3919 -3029.0038 0 21700 -3029.0049 -3029.0049 -62.108131 -174.92164 95.899096 -107.30185 -3029.0049 0 21800 -3029.0049 -3029.0049 41.356792 84.278753 51.836838 -12.045214 -3029.0049 0 21900 -3029.0049 -3029.0049 3.2166492 -0.41693378 1.6733458 8.3935356 -3029.0049 0 22000 -3029.0049 -3029.0049 -0.07183362 -0.097431423 -0.41320325 0.29513382 -3029.0049 0 22100 -3029.0049 -3029.0049 0.058405928 0.11263912 0.037813357 0.024765307 -3029.0049 0 22200 -3029.0049 -3029.0049 0.00014546586 -0.00078257578 0.00086488796 0.00035408539 -3029.0049 0 22249 -3029.0049 -3029.0049 -2.0305343e-05 5.9998148e-05 -9.8718004e-05 -2.2196174e-05 -3029.0049 0 Loop time of 1.15538 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 = -3029.00378196 -3029.0049373 -3029.0049373 Force two-norm initial, final = 2.59741 1.15052e-07 Force max component initial, final = 2.14026 9.3598e-08 Final line search alpha, max atom move = 1 9.3598e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84155 | 0.84155 | 0.84155 | 0.0 | 72.84 Neigh | 0.15572 | 0.15572 | 0.15572 | 0.0 | 13.48 Comm | 0.046524 | 0.046524 | 0.046524 | 0.0 | 4.03 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.09 Other | | 0.1104 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 22249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22249 -3028.8539 -3028.8539 810.91648 -668.70618 962.95334 2138.5023 -3028.8539 0 22300 -3028.855 -3028.855 -274.29246 -367.06637 -266.47255 -189.33847 -3028.855 0 22400 -3028.855 -3028.855 0.91232565 19.031585 -3.4083539 -12.886254 -3028.855 0 22465 -3028.855 -3028.855 1.0904784 1.2260715 1.4515178 0.593846 -3028.855 0 Loop time of 0.488664 on 1 procs for 216 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.85393891 -3028.85500081 -3028.85500081 Force two-norm initial, final = 2.4019 0.00215243 Force max component initial, final = 2.02762 0.00137629 Final line search alpha, max atom move = 1 0.00137629 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29626 | 0.29626 | 0.29626 | 0.0 | 60.63 Neigh | 0.13276 | 0.13276 | 0.13276 | 0.0 | 27.17 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 4.28 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.06 Other | | 0.03837 | | | 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: 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 = 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 : 22465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22465 -3028.7085 -3028.7085 788.88348 -635.62818 923.91828 2078.3603 -3028.7085 0 22500 -3028.7094 -3028.7094 96.739849 202.69476 64.8804 22.644383 -3028.7094 0 22600 -3028.7095 -3028.7095 4.6036723 0.99238366 20.847749 -8.0291161 -3028.7095 0 22700 -3028.7095 -3028.7095 -3.3259547 -1.585912 -3.9296751 -4.462277 -3028.7095 0 22800 -3028.7095 -3028.7095 0.12647391 -0.4632438 1.5288519 -0.68618632 -3028.7095 0 22900 -3028.7095 -3028.7095 0.2036699 0.31169921 0.23869534 0.060615155 -3028.7095 0 23000 -3028.7095 -3028.7095 0.21604573 0.13174467 0.046546523 0.46984601 -3028.7095 0 23100 -3028.7095 -3028.7095 0.0087435944 -0.0015736948 -0.014639968 0.042444446 -3028.7095 0 23114 -3028.7095 -3028.7095 -0.0015698527 -0.0082604821 -0.032021556 0.03557248 -3028.7095 0 Loop time of 1.23922 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.70848668 -3028.70948326 -3028.70948326 Force two-norm initial, final = 2.32636 5.51489e-05 Force max component initial, final = 1.97066 3.37289e-05 Final line search alpha, max atom move = 1 3.37289e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91774 | 0.91774 | 0.91774 | 0.0 | 74.06 Neigh | 0.15364 | 0.15364 | 0.15364 | 0.0 | 12.40 Comm | 0.048303 | 0.048303 | 0.048303 | 0.0 | 3.90 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.08 Other | | 0.1184 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 130 Dangerous builds = 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 : 23114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23114 -3028.5679 -3028.5679 917.81534 -568.52697 1098.3139 2223.6591 -3028.5679 0 23200 -3028.5689 -3028.5689 9.2072444 22.831234 33.181505 -28.391005 -3028.5689 0 23300 -3028.5689 -3028.5689 -0.75935284 -3.8765275 0.17130466 1.4271644 -3028.5689 0 23400 -3028.5689 -3028.5689 -0.36719874 -0.71366917 -0.42038011 0.032453048 -3028.5689 0 23500 -3028.5689 -3028.5689 0.024978081 0.024556463 0.0086853235 0.041692457 -3028.5689 0 23600 -3028.5689 -3028.5689 -0.00059951727 0.0026173262 -0.0025133513 -0.0019025266 -3028.5689 0 23700 -3028.5689 -3028.5689 -2.9310225e-06 -8.072536e-06 -1.2693163e-05 1.1972631e-05 -3028.5689 0 23800 -3028.5689 -3028.5689 -3.4449247e-07 -4.1694679e-07 -2.4043236e-07 -3.7609826e-07 -3028.5689 0 23819 -3028.5689 -3028.5689 4.2943836e-08 3.2983588e-08 7.2930408e-08 2.2917512e-08 -3028.5689 0 Loop time of 1.3575 on 1 procs for 705 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 = -3028.56786669 -3028.56887619 -3028.56887619 Force two-norm initial, final = 2.49046 2.79939e-10 Force max component initial, final = 2.1085 7.14077e-11 Final line search alpha, max atom move = 1 7.14077e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 76.03 Neigh | 0.13104 | 0.13104 | 0.13104 | 0.0 | 9.65 Comm | 0.050301 | 0.050301 | 0.050301 | 0.0 | 3.71 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.08 Other | | 0.1429 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 23819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23819 -3028.4325 -3028.4325 735.46143 -573.75917 839.61088 1940.5326 -3028.4325 0 23900 -3028.4334 -3028.4334 -70.100967 13.291918 -232.71043 9.115613 -3028.4334 0 24000 -3028.4334 -3028.4334 -0.068622169 1.8841309 -4.4084202 2.3184228 -3028.4334 0 24100 -3028.4334 -3028.4334 -0.32042525 -0.36030686 -0.2641304 -0.3368385 -3028.4334 0 24200 -3028.4334 -3028.4334 0.13569595 0.056336909 0.04386511 0.30688585 -3028.4334 0 24300 -3028.4334 -3028.4334 0.019286477 0.015927012 0.040310803 0.0016216161 -3028.4334 0 24400 -3028.4334 -3028.4334 0.00028572966 0.0015194211 3.9204329e-05 -0.0007014364 -3028.4334 0 24500 -3028.4334 -3028.4334 -2.0080727e-05 1.6221428e-05 -3.1536618e-05 -4.492699e-05 -3028.4334 0 24501 -3028.4334 -3028.4334 -0.00027630887 -0.00057423189 -0.00035771552 0.00010302081 -3028.4334 0 Loop time of 1.2381 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.43253655 -3028.43340753 -3028.43340753 Force two-norm initial, final = 2.15913 6.51134e-07 Force max component initial, final = 1.8401 5.44537e-07 Final line search alpha, max atom move = 1 5.44537e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94959 | 0.94959 | 0.94959 | 0.0 | 76.70 Neigh | 0.11732 | 0.11732 | 0.11732 | 0.0 | 9.48 Comm | 0.047732 | 0.047732 | 0.047732 | 0.0 | 3.86 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.08 Other | | 0.1222 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24501 -3028.3024 -3028.3024 707.28982 -543.04179 798.51385 1866.3974 -3028.3024 0 24600 -3028.3032 -3028.3032 8.7004062 8.6955161 -5.1268997 22.532602 -3028.3032 0 24700 -3028.3032 -3028.3032 -0.31625865 0.39627291 0.68849208 -2.0335409 -3028.3032 0 24732 -3028.3032 -3028.3032 -1.6991913 -2.1935319 -1.7521133 -1.1519289 -3028.3032 0 Loop time of 0.526563 on 1 procs for 231 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 = -3028.30244084 -3028.3032454 -3028.3032454 Force two-norm initial, final = 2.07134 0.0029578 Force max component initial, final = 1.76986 0.00208016 Final line search alpha, max atom move = 1 0.00208016 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33031 | 0.33031 | 0.33031 | 0.0 | 62.73 Neigh | 0.13027 | 0.13027 | 0.13027 | 0.0 | 24.74 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 4.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.06 Other | | 0.04365 | | | 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: 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 = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24732 -3028.1779 -3028.1779 676.01809 -514.86025 755.54052 1787.374 -3028.1779 0 24800 -3028.1786 -3028.1786 -29.00758 5.8568087 -63.251218 -29.628331 -3028.1786 0 24900 -3028.1786 -3028.1786 -0.3886136 -0.63077984 -0.38903892 -0.14602204 -3028.1786 0 25000 -3028.1786 -3028.1786 0.29394209 0.63690624 0.091622982 0.15329704 -3028.1786 0 25100 -3028.1786 -3028.1786 0.76129199 1.5234176 2.2662164 -1.5057581 -3028.1786 0 25200 -3028.1786 -3028.1786 8.8067124e-05 0.0013166238 -0.00023435197 -0.00081807047 -3028.1786 0 25300 -3028.1786 -3028.1786 1.3765717e-06 1.8356004e-06 3.8104088e-06 -1.5162941e-06 -3028.1786 0 25400 -3028.1786 -3028.1786 -1.7803443e-07 2.1302347e-07 5.3814057e-07 -1.2852673e-06 -3028.1786 0 25421 -3028.1786 -3028.1786 -1.0579405e-09 1.0141642e-07 -2.0547297e-07 1.0088273e-07 -3028.1786 0 Loop time of 1.27375 on 1 procs for 689 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.17789433 -3028.17863165 -3028.17863165 Force two-norm initial, final = 1.97925 2.67971e-10 Force max component initial, final = 1.69497 1.94855e-10 Final line search alpha, max atom move = 1 1.94855e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96163 | 0.96163 | 0.96163 | 0.0 | 75.50 Neigh | 0.13393 | 0.13393 | 0.13393 | 0.0 | 10.51 Comm | 0.050441 | 0.050441 | 0.050441 | 0.0 | 3.96 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.09 Other | | 0.1264 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25421 -3028.0591 -3028.0591 646.88506 -482.63342 716.0001 1707.2885 -3028.0591 0 25500 -3028.0598 -3028.0598 14.116665 -39.817632 40.364376 41.80325 -3028.0598 0 25600 -3028.0598 -3028.0598 -1.2689973 -0.62792302 -1.8073569 -1.371712 -3028.0598 0 25700 -3028.0598 -3028.0598 -0.49321975 -0.66141036 -0.56896434 -0.24928457 -3028.0598 0 25800 -3028.0598 -3028.0598 0.0067933757 0.018199853 0.006080205 -0.0038999307 -3028.0598 0 25900 -3028.0598 -3028.0598 0.0015300841 0.0079996721 -3.4204319e-06 -0.0034059994 -3028.0598 0 26000 -3028.0598 -3028.0598 6.6769282e-05 3.7624908e-05 5.3543145e-05 0.00010913979 -3028.0598 0 26100 -3028.0598 -3028.0598 1.5566043e-07 1.66492e-07 8.4320841e-08 2.1616844e-07 -3028.0598 0 26103 -3028.0598 -3028.0598 5.6193969e-08 6.2026877e-08 8.5789108e-08 2.0765922e-08 -3028.0598 0 Loop time of 1.29625 on 1 procs for 682 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 = -3028.05911195 -3028.05978371 -3028.05978371 Force two-norm initial, final = 1.88639 1.13861e-10 Force max component initial, final = 1.61907 8.13581e-11 Final line search alpha, max atom move = 1 8.13581e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98115 | 0.98115 | 0.98115 | 0.0 | 75.69 Neigh | 0.14232 | 0.14232 | 0.14232 | 0.0 | 10.98 Comm | 0.047605 | 0.047605 | 0.047605 | 0.0 | 3.67 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.1239 | | | 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: 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 = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26103 -3027.9463 -3027.9463 614.90324 -452.9176 674.65529 1622.972 -3027.9463 0 26200 -3027.9469 -3027.9469 28.394695 77.18352 -40.403721 48.404285 -3027.9469 0 26300 -3027.9469 -3027.9469 0.85745141 1.9705475 0.37524223 0.22656454 -3027.9469 0 26400 -3027.9469 -3027.9469 -0.32547091 -0.47444157 -0.3961195 -0.10585167 -3027.9469 0 26500 -3027.9469 -3027.9469 0.14334212 0.28641094 -0.08231685 0.22593227 -3027.9469 0 26600 -3027.9469 -3027.9469 -0.00061277356 -0.00022160923 -0.0010666051 -0.00055010637 -3027.9469 0 26700 -3027.9469 -3027.9469 -3.4498623e-05 -1.5202556e-05 -5.3137826e-05 -3.5155486e-05 -3027.9469 0 26800 -3027.9469 -3027.9469 -3.3461035e-06 -2.2517e-06 -3.5681066e-06 -4.218504e-06 -3027.9469 0 26859 -3027.9469 -3027.9469 -2.5638911e-07 -5.5241557e-08 -1.1900734e-06 4.7614762e-07 -3027.9469 0 Loop time of 1.57195 on 1 procs for 756 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 = -3027.94629078 -3027.94689726 -3027.94689726 Force two-norm initial, final = 1.7898 1.23002e-09 Force max component initial, final = 1.53915 1.12864e-09 Final line search alpha, max atom move = 1 1.12864e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2416 | 1.2416 | 1.2416 | 0.0 | 78.98 Neigh | 0.10364 | 0.10364 | 0.10364 | 0.0 | 6.59 Comm | 0.054101 | 0.054101 | 0.054101 | 0.0 | 3.44 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.08 Other | | 0.1712 | | | 10.89 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: 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 = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26859 -3027.8396 -3027.8396 581.88776 -423.508 633.29124 1535.88 -3027.8396 0 26900 -3027.8401 -3027.8401 -137.22159 -163.29974 -268.97245 20.607412 -3027.8401 0 27000 -3027.8401 -3027.8401 -12.545194 -5.0301633 -20.395022 -12.210395 -3027.8401 0 27100 -3027.8401 -3027.8401 -0.38130394 -1.0004203 0.3844908 -0.52798234 -3027.8401 0 27200 -3027.8401 -3027.8401 -0.0035419304 -0.024934532 0.13894953 -0.12464079 -3027.8401 0 27300 -3027.8401 -3027.8401 -0.079917768 -0.074644246 -0.08486567 -0.080243389 -3027.8401 0 27400 -3027.8401 -3027.8401 -0.00023125775 -2.5832249e-05 -0.00051238638 -0.00015555463 -3027.8401 0 27500 -3027.8401 -3027.8401 -1.4128807e-06 -1.4620533e-06 -1.5275828e-06 -1.2490059e-06 -3027.8401 0 27557 -3027.8401 -3027.8401 -3.8134269e-07 1.4748863e-06 1.5057898e-07 -2.7694933e-06 -3027.8401 0 Loop time of 1.38503 on 1 procs for 698 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 = -3027.83960498 -3027.84014768 -3027.84014768 Force two-norm initial, final = 1.69082 3.03264e-09 Force max component initial, final = 1.4566 2.62652e-09 Final line search alpha, max atom move = 1 2.62652e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 77.54 Neigh | 0.11603 | 0.11603 | 0.11603 | 0.0 | 8.38 Comm | 0.052623 | 0.052623 | 0.052623 | 0.0 | 3.80 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.08 Other | | 0.1412 | | | 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: 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 = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27557 -3027.7392 -3027.7392 547.94239 -394.38914 591.93131 1446.285 -3027.7392 0 27600 -3027.7397 -3027.7397 30.154741 -6.8051582 58.349558 38.919825 -3027.7397 0 27700 -3027.7397 -3027.7397 2.0630177 4.3684227 3.0094568 -1.1888264 -3027.7397 0 27800 -3027.7397 -3027.7397 0.16132466 0.070184709 0.11252464 0.30126463 -3027.7397 0 27900 -3027.7397 -3027.7397 0.012610209 0.006144946 0.027172638 0.0045130431 -3027.7397 0 28000 -3027.7397 -3027.7397 -0.00053541832 -0.00031008805 -0.00058547246 -0.00071069447 -3027.7397 0 28100 -3027.7397 -3027.7397 1.480296e-09 4.4663059e-08 1.0216366e-07 -1.4238583e-07 -3027.7397 0 28199 -3027.7397 -3027.7397 2.5627423e-07 1.4411418e-07 4.5897825e-07 1.6573026e-07 -3027.7397 0 Loop time of 1.25093 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.73921096 -3027.73969186 -3027.73969186 Force two-norm initial, final = 1.58968 4.99722e-10 Force max component initial, final = 1.37166 4.35304e-10 Final line search alpha, max atom move = 1 4.35304e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94781 | 0.94781 | 0.94781 | 0.0 | 75.77 Neigh | 0.125 | 0.125 | 0.125 | 0.0 | 9.99 Comm | 0.048725 | 0.048725 | 0.048725 | 0.0 | 3.90 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.08 Other | | 0.1283 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28199 -3027.6452 -3027.6452 513.16311 -365.54493 550.59453 1354.4397 -3027.6452 0 28200 -3027.6453 -3027.6453 -354.61328 -509.89418 -268.55256 -285.3931 -3027.6453 0 28300 -3027.6457 -3027.6457 2.7127209 -3.4092689 6.6497865 4.8976449 -3027.6457 0 28400 -3027.6457 -3027.6457 -1.9190065 -1.5619157 -3.7585349 -0.43656889 -3027.6457 0 28500 -3027.6457 -3027.6457 -0.80182142 -0.71210496 -1.9828818 0.28952252 -3027.6457 0 28600 -3027.6457 -3027.6457 -1.1094604 -1.0767448 -0.98716906 -1.2644673 -3027.6457 0 28614 -3027.6457 -3027.6457 0.014482085 0.038255736 0.035003456 -0.029812936 -3027.6457 0 Loop time of 0.87757 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.64524818 -3027.64566972 -3027.64566972 Force two-norm initial, final = 1.4866 0.000127621 Force max component initial, final = 1.28458 3.62837e-05 Final line search alpha, max atom move = 1 3.62837e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64065 | 0.64065 | 0.64065 | 0.0 | 73.00 Neigh | 0.11254 | 0.11254 | 0.11254 | 0.0 | 12.82 Comm | 0.035483 | 0.035483 | 0.035483 | 0.0 | 4.04 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.08796 | | | 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: 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 = 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 : 28614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28614 -3027.5579 -3027.5579 425.8624 -481.14993 506.43302 1252.3041 -3027.5579 0 28700 -3027.5582 -3027.5582 8.2150513 11.379475 6.0711097 7.1945695 -3027.5582 0 28800 -3027.5582 -3027.5582 -1.8689352 -3.5722958 -1.5038234 -0.53068658 -3027.5582 0 28900 -3027.5582 -3027.5582 -0.24339463 0.70774973 -1.1053384 -0.33259524 -3027.5582 0 29000 -3027.5582 -3027.5582 -2.3982903 -4.8983917 0.89012357 -3.1866027 -3027.5582 0 29100 -3027.5582 -3027.5582 -0.25588459 -0.30445664 -0.52226319 0.059066067 -3027.5582 0 29200 -3027.5582 -3027.5582 -0.34792286 0.22169351 -0.50046309 -0.76499901 -3027.5582 0 29238 -3027.5582 -3027.5582 -0.25455988 -0.56137137 -0.24125683 0.038948572 -3027.5582 0 Loop time of 1.18601 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.55788147 -3027.55824298 -3027.55824298 Force two-norm initial, final = 1.4115 0.000648607 Force max component initial, final = 1.18774 0.000532445 Final line search alpha, max atom move = 1 0.000532445 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92985 | 0.92985 | 0.92985 | 0.0 | 78.40 Neigh | 0.084255 | 0.084255 | 0.084255 | 0.0 | 7.10 Comm | 0.045104 | 0.045104 | 0.045104 | 0.0 | 3.80 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.08 Other | | 0.1257 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29238 -3027.4774 -3027.4774 440.74013 -310.48385 467.79857 1164.9057 -3027.4774 0 29300 -3027.4777 -3027.4777 -205.01548 -254.61252 -146.23383 -214.2001 -3027.4777 0 29400 -3027.4777 -3027.4777 -10.360572 -37.157627 3.0923237 2.9835864 -3027.4777 0 29500 -3027.4777 -3027.4777 -1.3812257 -0.42485209 -1.3710686 -2.3477563 -3027.4777 0 29600 -3027.4777 -3027.4777 -0.092943934 0.0073149596 -0.11516477 -0.17098199 -3027.4777 0 29700 -3027.4777 -3027.4777 0.0046629914 0.0037340822 0.090674376 -0.080419484 -3027.4777 0 29800 -3027.4777 -3027.4777 0.0023348294 -0.0091489952 0.0045456453 0.011607838 -3027.4777 0 29896 -3027.4777 -3027.4777 -0.015335092 -0.029339854 -0.007975592 -0.0086898301 -3027.4777 0 Loop time of 1.49385 on 1 procs for 658 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 = -3027.47735682 -3027.47767958 -3027.47767958 Force two-norm initial, final = 1.27576 3.10175e-05 Force max component initial, final = 1.10487 2.78284e-05 Final line search alpha, max atom move = 1 2.78284e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 70.35 Neigh | 0.21675 | 0.21675 | 0.21675 | 0.0 | 14.51 Comm | 0.054623 | 0.054623 | 0.054623 | 0.0 | 3.66 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.08 Other | | 0.1702 | | | 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: 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 = 120 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 : 29896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29896 -3027.404 -3027.404 403.29966 -283.31998 426.49321 1066.7258 -3027.404 0 29900 -3027.4041 -3027.4041 -818.80867 -1433.7558 -1198.9618 176.29162 -3027.4041 0 30000 -3027.4043 -3027.4043 -3.5993969 3.5725376 -8.28278 -6.0879484 -3027.4043 0 30100 -3027.4043 -3027.4043 -0.49833842 -0.69526522 -1.2493136 0.44956362 -3027.4043 0 30200 -3027.4043 -3027.4043 0.03675319 0.10419453 0.059627625 -0.053562585 -3027.4043 0 30300 -3027.4043 -3027.4043 0.049882068 0.011444459 0.087380911 0.050820834 -3027.4043 0 30400 -3027.4043 -3027.4043 0.00030054469 3.351732e-05 0.00061515518 0.00025296156 -3027.4043 0 30469 -3027.4043 -3027.4043 2.3491029e-06 1.6896522e-06 3.5231652e-06 1.8344914e-06 -3027.4043 0 Loop time of 1.13114 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.4040182 -3027.40427967 -3027.40427967 Force two-norm initial, final = 1.16746 4.37303e-09 Force max component initial, final = 1.01177 3.34171e-09 Final line search alpha, max atom move = 1 3.34171e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85623 | 0.85623 | 0.85623 | 0.0 | 75.70 Neigh | 0.11408 | 0.11408 | 0.11408 | 0.0 | 10.09 Comm | 0.043962 | 0.043962 | 0.043962 | 0.0 | 3.89 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.07 Other | | 0.1159 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30469 -3027.3375 -3027.3375 366.0344 -255.38247 385.38644 968.09923 -3027.3375 0 30500 -3027.3377 -3027.3377 -21.824218 3.9712847 17.360865 -86.804803 -3027.3377 0 30600 -3027.3377 -3027.3377 -2.6840102 -3.1814185 -0.64367353 -4.2269386 -3027.3377 0 30700 -3027.3377 -3027.3377 0.033808829 0.19664527 -0.20177984 0.10656105 -3027.3377 0 30800 -3027.3377 -3027.3377 -0.33161196 -0.11231196 -0.556794 -0.32572991 -3027.3377 0 30900 -3027.3377 -3027.3377 -0.014127958 0.042655392 -0.043884912 -0.041154352 -3027.3377 0 31000 -3027.3377 -3027.3377 -7.5712582e-06 3.0557086e-05 -5.1994819e-05 -1.2760413e-06 -3027.3377 0 31100 -3027.3377 -3027.3377 6.9773433e-07 6.3468122e-07 7.989982e-07 6.5952358e-07 -3027.3377 0 31156 -3027.3377 -3027.3377 -2.9282268e-08 2.7102079e-07 -8.4626079e-08 -2.7424152e-07 -3027.3377 0 Loop time of 1.3646 on 1 procs for 687 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 = -3027.33751274 -3027.33772812 -3027.33772812 Force two-norm initial, final = 1.0586 3.79519e-10 Force max component initial, final = 0.918241 2.60117e-10 Final line search alpha, max atom move = 1 2.60117e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 77.53 Neigh | 0.11341 | 0.11341 | 0.11341 | 0.0 | 8.31 Comm | 0.052379 | 0.052379 | 0.052379 | 0.0 | 3.84 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.08 Other | | 0.1394 | | | 10.22 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: 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 = 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 : 31156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31156 -3027.2779 -3027.2779 328.3036 -227.6632 344.33906 868.23493 -3027.2779 0 31200 -3027.2781 -3027.2781 17.259838 128.63952 -65.500422 -11.359583 -3027.2781 0 31300 -3027.2781 -3027.2781 -2.1332063 -6.8833079 -0.42167413 0.90536327 -3027.2781 0 31400 -3027.2781 -3027.2781 3.4286426 -2.5007171 5.4839724 7.3026724 -3027.2781 0 31500 -3027.2781 -3027.2781 0.026450041 0.47747231 -0.42762004 0.029497857 -3027.2781 0 31600 -3027.2781 -3027.2781 -0.010080969 0.0060542835 -0.049260155 0.012962963 -3027.2781 0 31700 -3027.2781 -3027.2781 -0.00336864 -0.0088609601 0.015244309 -0.016489268 -3027.2781 0 31800 -3027.2781 -3027.2781 -0.001279278 -0.0025991093 -0.001603624 0.00036489928 -3027.2781 0 31900 -3027.2781 -3027.2781 -8.2435204e-06 8.6833777e-05 4.4493959e-05 -0.0001560583 -3027.2781 0 32000 -3027.2781 -3027.2781 -1.130041e-07 -6.9119271e-08 -3.1634909e-07 4.6456075e-08 -3027.2781 0 32006 -3027.2781 -3027.2781 6.7171822e-08 2.1771579e-08 7.3066514e-08 1.0667737e-07 -3027.2781 0 Loop time of 1.60231 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.27792611 -3027.2780994 -3027.2780994 Force two-norm initial, final = 0.948697 1.7938e-10 Force max component initial, final = 0.823533 1.01185e-10 Final line search alpha, max atom move = 1 1.01185e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 77.60 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 8.11 Comm | 0.062087 | 0.062087 | 0.062087 | 0.0 | 3.87 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.08 Other | | 0.1653 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 32006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32006 -3027.2253 -3027.2253 290.18412 -200.11514 303.36031 767.30719 -3027.2253 0 32100 -3027.2255 -3027.2255 -1.3410128 -24.245592 15.286903 4.9356507 -3027.2255 0 32200 -3027.2255 -3027.2255 -1.0563475 -1.4183625 -1.1534183 -0.59726163 -3027.2255 0 32300 -3027.2255 -3027.2255 -1.2843845 -1.8157443 -1.5705184 -0.46689076 -3027.2255 0 32400 -3027.2255 -3027.2255 0.089759735 0.15175903 0.009682291 0.10783788 -3027.2255 0 32500 -3027.2255 -3027.2255 0.0063075098 -0.03055323 0.054968996 -0.005493236 -3027.2255 0 32600 -3027.2255 -3027.2255 -0.0018289324 0.00023250833 -0.0024144237 -0.0033048818 -3027.2255 0 32700 -3027.2255 -3027.2255 0.00010042918 0.0017948698 -0.00078420002 -0.00070938227 -3027.2255 0 32748 -3027.2255 -3027.2255 -0.0061656597 0.0017072269 -0.00048903271 -0.019715173 -3027.2255 0 Loop time of 1.56697 on 1 procs for 742 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 = -3027.22532248 -3027.22545791 -3027.22545791 Force two-norm initial, final = 0.837896 1.88246e-05 Force max component initial, final = 0.727812 1.87003e-05 Final line search alpha, max atom move = 1 1.87003e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.225 | 1.225 | 1.225 | 0.0 | 78.18 Neigh | 0.10802 | 0.10802 | 0.10802 | 0.0 | 6.89 Comm | 0.067898 | 0.067898 | 0.067898 | 0.0 | 4.33 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.08 Other | | 0.1646 | | | 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: 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 = 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 : 32748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32748 -3027.1798 -3027.1798 251.72747 -172.71883 262.44908 665.45217 -3027.1798 0 32800 -3027.1799 -3027.1799 -34.079806 -27.018833 -76.552123 1.3315387 -3027.1799 0 32900 -3027.1799 -3027.1799 0.96085115 -6.8764042 5.8996894 3.8592683 -3027.1799 0 32961 -3027.1799 -3027.1799 -0.68261663 0.18617289 -0.14189464 -2.0921281 -3027.1799 0 Loop time of 0.496238 on 1 procs for 213 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 = -3027.17975675 -3027.1798587 -3027.1798587 Force two-norm initial, final = 0.726318 0.00235186 Force max component initial, final = 0.631207 0.00198446 Final line search alpha, max atom move = 1 0.00198446 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33355 | 0.33355 | 0.33355 | 0.0 | 67.22 Neigh | 0.099053 | 0.099053 | 0.099053 | 0.0 | 19.96 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 3.98 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.08 Other | | 0.04344 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 32961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32961 -3027.1413 -3027.1413 212.32581 -145.27706 221.46513 560.78935 -3027.1413 0 33000 -3027.1413 -3027.1413 32.448222 18.958772 93.825162 -15.439268 -3027.1413 0 33100 -3027.1413 -3027.1413 -1.8926862 -0.97433731 -2.6211084 -2.0826129 -3027.1413 0 33200 -3027.1413 -3027.1413 -0.85207194 -1.6574024 -0.40085676 -0.49795662 -3027.1413 0 33289 -3027.1413 -3027.1413 -0.0060327051 0.1552299 -0.031138414 -0.1421896 -3027.1413 0 Loop time of 0.659293 on 1 procs for 328 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 = -3027.14127476 -3027.14134822 -3027.14134822 Force two-norm initial, final = 0.612525 0.000202783 Force max component initial, final = 0.531936 0.000147245 Final line search alpha, max atom move = 1 0.000147245 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48645 | 0.48645 | 0.48645 | 0.0 | 73.78 Neigh | 0.081458 | 0.081458 | 0.081458 | 0.0 | 12.36 Comm | 0.026283 | 0.026283 | 0.026283 | 0.0 | 3.99 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.08 Other | | 0.06448 | | | 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: 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 = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33289 -3027.1099 -3027.1099 174.04785 -118.16539 180.79073 459.51822 -3027.1099 0 33300 -3027.11 -3027.11 -29.469654 -57.564111 -25.503823 -5.3410287 -3027.11 0 33400 -3027.11 -3027.11 1.1316535 4.0350494 -8.1175534 7.4774646 -3027.11 0 33500 -3027.11 -3027.11 -0.2023365 -0.37258041 -0.13650394 -0.097925138 -3027.11 0 33542 -3027.11 -3027.11 -0.27998322 -0.36479716 0.049309153 -0.52446165 -3027.11 0 Loop time of 0.481561 on 1 procs for 253 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 = -3027.10991593 -3027.10996475 -3027.10996475 Force two-norm initial, final = 0.501273 0.000620922 Force max component initial, final = 0.435879 0.000497481 Final line search alpha, max atom move = 1 0.000497481 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35967 | 0.35967 | 0.35967 | 0.0 | 74.69 Neigh | 0.055346 | 0.055346 | 0.055346 | 0.0 | 11.49 Comm | 0.01854 | 0.01854 | 0.01854 | 0.0 | 3.85 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.09 Other | | 0.04751 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33542 -3027.0857 -3027.0857 134.64509 -91.644546 140.14605 355.43376 -3027.0857 0 33600 -3027.0857 -3027.0857 24.44069 19.062478 13.504551 40.755043 -3027.0857 0 33700 -3027.0857 -3027.0857 -0.1644094 -0.036489248 -0.42184831 -0.034890644 -3027.0857 0 33800 -3027.0857 -3027.0857 -0.084173768 -0.084389178 -0.069332201 -0.098799925 -3027.0857 0 33900 -3027.0857 -3027.0857 -0.0079630641 -0.018555625 -0.025301596 0.019968029 -3027.0857 0 34000 -3027.0857 -3027.0857 -0.00016586392 0.00028293428 5.8100744e-06 -0.00078633611 -3027.0857 0 34100 -3027.0857 -3027.0857 -5.1433257e-09 1.7970557e-07 2.8737454e-08 -2.23873e-07 -3027.0857 0 34155 -3027.0857 -3027.0857 -8.9784996e-08 -1.2387129e-07 3.7636296e-08 -1.8312e-07 -3027.0857 0 Loop time of 1.35702 on 1 procs for 613 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 = -3027.08570958 -3027.08573899 -3027.08573899 Force two-norm initial, final = 0.387999 2.52383e-10 Force max component initial, final = 0.337152 1.73701e-10 Final line search alpha, max atom move = 1 1.73701e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 80.73 Neigh | 0.10657 | 0.10657 | 0.10657 | 0.0 | 7.85 Comm | 0.039685 | 0.039685 | 0.039685 | 0.0 | 2.92 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.09 Other | | 0.1138 | | | 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: 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 = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34155 -3027.0689 -3027.0689 -8.2573071 -259.23833 47.012496 187.45391 -3027.0689 0 34200 -3027.0689 -3027.0689 2.6542123 4.8251495 3.5938119 -0.45632447 -3027.0689 0 34300 -3027.0689 -3027.0689 0.64474073 2.3431088 -1.871243 1.4623563 -3027.0689 0 34400 -3027.0689 -3027.0689 0.1982236 0.18859358 -0.10335105 0.50942827 -3027.0689 0 34500 -3027.0689 -3027.0689 0.035165528 -0.031819941 0.13722247 9.4055713e-05 -3027.0689 0 34600 -3027.0689 -3027.0689 -0.0014123131 -0.00099937575 -0.0016172932 -0.0016202704 -3027.0689 0 34700 -3027.0689 -3027.0689 -2.6938577e-06 -3.2499347e-07 -4.3818774e-06 -3.3747021e-06 -3027.0689 0 34709 -3027.0689 -3027.0689 7.6355937e-09 -3.4247611e-07 8.5501891e-08 2.79881e-07 -3027.0689 0 Loop time of 1.19795 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.06892972 -3027.0689416 -3027.0689416 Force two-norm initial, final = 0.315044 4.92304e-10 Force max component initial, final = 0.245906 3.24864e-10 Final line search alpha, max atom move = 1 3.24864e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99535 | 0.99535 | 0.99535 | 0.0 | 83.09 Neigh | 0.03797 | 0.03797 | 0.03797 | 0.0 | 3.17 Comm | 0.042578 | 0.042578 | 0.042578 | 0.0 | 3.55 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.09 Other | | 0.1202 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34709 -3027.0595 -3027.0595 55.555069 -38.605583 58.284203 146.98659 -3027.0595 0 34800 -3027.0595 -3027.0595 -0.11292341 -0.38204758 0.030264105 0.013013241 -3027.0595 0 34900 -3027.0595 -3027.0595 0.10436635 -0.057963118 0.18727615 0.183786 -3027.0595 0 35000 -3027.0595 -3027.0595 0.20230801 0.64790731 -0.095333048 0.054349782 -3027.0595 0 35100 -3027.0595 -3027.0595 0.0012174954 0.0074864531 0.00061816666 -0.0044521335 -3027.0595 0 35200 -3027.0595 -3027.0595 -2.4104165e-05 -1.7314031e-05 0.00013416876 -0.00018916723 -3027.0595 0 35300 -3027.0595 -3027.0595 4.8599628e-07 3.4718997e-07 3.5205811e-06 -2.4097822e-06 -3027.0595 0 35394 -3027.0595 -3027.0595 3.7931968e-07 -8.9126863e-08 7.5342097e-07 4.7366495e-07 -3027.0595 0 Loop time of 1.54577 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.05945743 -3027.05946257 -3027.05946257 Force two-norm initial, final = 0.160925 8.56266e-10 Force max component initial, final = 0.139427 7.14674e-10 Final line search alpha, max atom move = 1 7.14674e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 83.72 Neigh | 0.036854 | 0.036854 | 0.036854 | 0.0 | 2.38 Comm | 0.057549 | 0.057549 | 0.057549 | 0.0 | 3.72 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.07 Other | | 0.156 | | | 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: 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 = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35394 -3027.0572 -3027.0572 16.159012 -11.757325 17.679745 42.554617 -3027.0572 0 35400 -3027.0572 -3027.0572 1.1168925 -7.4272559 16.525225 -5.7472917 -3027.0572 0 35500 -3027.0572 -3027.0572 0.09013795 -0.39315305 -0.020286316 0.68385322 -3027.0572 0 35600 -3027.0572 -3027.0572 0.055908298 0.20488978 0.089405213 -0.12657009 -3027.0572 0 35700 -3027.0572 -3027.0572 0.0092900802 -0.028304679 0.0084279091 0.047747011 -3027.0572 0 35800 -3027.0572 -3027.0572 0.0049118657 0.0088870425 -0.00087378312 0.0067223376 -3027.0572 0 35900 -3027.0572 -3027.0572 1.8541829e-06 -2.8599506e-06 5.3418677e-06 3.0806317e-06 -3027.0572 0 35993 -3027.0572 -3027.0572 8.1464202e-08 5.6209474e-08 1.2133312e-07 6.6850016e-08 -3027.0572 0 Loop time of 1.22131 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.05719495 -3027.05719543 -3027.05719543 Force two-norm initial, final = 0.0472634 1.66538e-10 Force max component initial, final = 0.0403661 1.15093e-10 Final line search alpha, max atom move = 1 1.15093e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 85.47 Neigh | 0.0083473 | 0.0083473 | 0.0083473 | 0.0 | 0.68 Comm | 0.04114 | 0.04114 | 0.04114 | 0.0 | 3.37 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.09 Other | | 0.1268 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 35993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35993 -3027.0621 -3027.0621 -23.233477 15.062201 -22.893515 -61.869116 -3027.0621 0 36000 -3027.0621 -3027.0621 -1.5789369 -4.3021155 -3.8886986 3.4540034 -3027.0621 0 36100 -3027.0621 -3027.0621 -0.03496733 0.044280718 -0.057838746 -0.091343963 -3027.0621 0 36200 -3027.0621 -3027.0621 0.020136947 0.053329858 0.010187293 -0.0031063106 -3027.0621 0 36255 -3027.0621 -3027.0621 0.014921338 0.01280405 0.019141369 0.012818597 -3027.0621 0 Loop time of 0.524505 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.06214257 -3027.06214336 -3027.06214336 Force two-norm initial, final = 0.0664485 2.56724e-05 Force max component initial, final = 0.0586874 1.8157e-05 Final line search alpha, max atom move = 1 1.8157e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43833 | 0.43833 | 0.43833 | 0.0 | 83.57 Neigh | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.67 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 3.42 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.04857 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36255 -3027.0743 -3027.0743 -62.564195 41.883673 -63.423771 -166.15249 -3027.0743 0 36300 -3027.0743 -3027.0743 -1.1230029 -4.1680667 -0.062292 0.86134986 -3027.0743 0 36400 -3027.0743 -3027.0743 0.13189984 -0.023829522 0.28870554 0.13082351 -3027.0743 0 36500 -3027.0743 -3027.0743 -0.064930269 -0.13533366 -0.062045883 0.0025887398 -3027.0743 0 36600 -3027.0743 -3027.0743 0.0066962701 0.00094185068 -0.00079174121 0.019938701 -3027.0743 0 36670 -3027.0743 -3027.0743 -1.0401591e-05 5.8092422e-05 -0.00011632921 2.7032015e-05 -3027.0743 0 Loop time of 0.815775 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.07429688 -3027.07430297 -3027.07430297 Force two-norm initial, final = 0.179954 5.44164e-07 Force max component initial, final = 0.157608 1.10346e-07 Final line search alpha, max atom move = 1 1.10346e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65991 | 0.65991 | 0.65991 | 0.0 | 80.89 Neigh | 0.044183 | 0.044183 | 0.044183 | 0.0 | 5.42 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 3.88 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.11 Other | | 0.07909 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36670 -3027.0936 -3027.0936 -101.83455 68.686673 -103.9759 -270.21442 -3027.0936 0 36700 -3027.0937 -3027.0937 -3.9735598 -4.3310458 -6.8356224 -0.75401108 -3027.0937 0 36800 -3027.0937 -3027.0937 0.13163436 0.26597532 -0.043929551 0.17285732 -3027.0937 0 36900 -3027.0937 -3027.0937 -0.042573274 -0.21899112 0.28218739 -0.1909161 -3027.0937 0 37000 -3027.0937 -3027.0937 -6.5210077e-05 -0.00060531871 0.00019437385 0.00021531463 -3027.0937 0 37096 -3027.0937 -3027.0937 4.1666738e-07 1.3419519e-06 -3.6700052e-07 2.7505078e-07 -3027.0937 0 Loop time of 0.972386 on 1 procs for 426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.09364789 -3027.09366423 -3027.09366423 Force two-norm initial, final = 0.29327 1.56582e-09 Force max component initial, final = 0.256317 1.27293e-09 Final line search alpha, max atom move = 1 1.27293e-09 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76827 | 0.76827 | 0.76827 | 0.0 | 79.01 Neigh | 0.071313 | 0.071313 | 0.071313 | 0.0 | 7.33 Comm | 0.036994 | 0.036994 | 0.036994 | 0.0 | 3.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.06 Other | | 0.09504 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37096 -3027.1202 -3027.1202 -140.9558 95.527389 -144.49921 -373.8956 -3027.1202 0 37100 -3027.1202 -3027.1202 -89.131905 99.155994 125.19286 -491.74457 -3027.1202 0 37200 -3027.1202 -3027.1202 -10.767355 -18.063233 -17.494167 3.2553355 -3027.1202 0 37300 -3027.1202 -3027.1202 0.033156403 -0.031614802 0.055260408 0.075823604 -3027.1202 0 37379 -3027.1202 -3027.1202 -0.10481056 -0.17891846 -0.46756692 0.3320537 -3027.1202 0 Loop time of 0.691415 on 1 procs for 283 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 = -3027.12017883 -3027.12021034 -3027.12021034 Force two-norm initial, final = 0.406244 0.000606607 Force max component initial, final = 0.354664 0.000443515 Final line search alpha, max atom move = 1 0.000443515 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52263 | 0.52263 | 0.52263 | 0.0 | 75.59 Neigh | 0.080606 | 0.080606 | 0.080606 | 0.0 | 11.66 Comm | 0.027052 | 0.027052 | 0.027052 | 0.0 | 3.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.06037 | | | 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: 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 = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37379 -3027.1539 -3027.1539 -180.00291 122.23234 -185.4875 -476.75356 -3027.1539 0 37400 -3027.1539 -3027.1539 -15.295179 -67.128996 -56.737061 77.980521 -3027.1539 0 37500 -3027.1539 -3027.1539 -1.1880151 -7.6842591 9.4674336 -5.3472197 -3027.1539 0 37600 -3027.1539 -3027.1539 -0.63946414 -0.47315859 -0.94012984 -0.50510398 -3027.1539 0 37700 -3027.1539 -3027.1539 -0.066842589 -0.018964233 -0.11788766 -0.063675871 -3027.1539 0 37800 -3027.1539 -3027.1539 -0.0019436191 -0.0020235926 -0.0052927141 0.0014854495 -3027.1539 0 37900 -3027.1539 -3027.1539 -0.00017688926 0.0022405861 -0.00077806605 -0.0019931878 -3027.1539 0 38000 -3027.1539 -3027.1539 -1.2237919e-07 2.9353254e-07 -2.5736889e-07 -4.0330123e-07 -3027.1539 0 38071 -3027.1539 -3027.1539 -2.7273181e-07 -3.0426621e-07 -2.6438113e-07 -2.4954809e-07 -3027.1539 0 Loop time of 1.44606 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.15386601 -3027.15391751 -3027.15391751 Force two-norm initial, final = 0.518616 5.17211e-10 Force max component initial, final = 0.452229 2.88612e-10 Final line search alpha, max atom move = 1 2.88612e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 80.32 Neigh | 0.090123 | 0.090123 | 0.090123 | 0.0 | 6.23 Comm | 0.0528 | 0.0528 | 0.0528 | 0.0 | 3.65 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1405 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38071 -3027.1947 -3027.1947 -218.61505 149.3562 -225.54391 -579.65742 -3027.1947 0 38100 -3027.1947 -3027.1947 11.1955 11.451351 -5.8421299 27.97728 -3027.1947 0 38200 -3027.1948 -3027.1948 2.0074608 1.3744702 4.5452276 0.10268464 -3027.1948 0 38300 -3027.1948 -3027.1948 -0.39628953 -0.38249388 1.0710854 -1.8774601 -3027.1948 0 38333 -3027.1948 -3027.1948 0.21699949 1.047536 -0.065620787 -0.33091675 -3027.1948 0 Loop time of 0.653418 on 1 procs for 262 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 = -3027.19467844 -3027.19475469 -3027.19475469 Force two-norm initial, final = 0.630777 0.00125257 Force max component initial, final = 0.549835 0.000993631 Final line search alpha, max atom move = 1 0.000993631 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4812 | 0.4812 | 0.4812 | 0.0 | 73.64 Neigh | 0.087689 | 0.087689 | 0.087689 | 0.0 | 13.42 Comm | 0.025928 | 0.025928 | 0.025928 | 0.0 | 3.97 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.06 Other | | 0.05814 | | | 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 56 Dangerous builds = 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 : 38333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38333 -3027.2426 -3027.2426 -256.84399 177.42985 -266.14496 -681.81685 -3027.2426 0 38400 -3027.2427 -3027.2427 -27.627858 -74.22135 41.218283 -49.880508 -3027.2427 0 38500 -3027.2427 -3027.2427 -3.4628861 2.5712308 -3.5786675 -9.3812216 -3027.2427 0 38600 -3027.2427 -3027.2427 0.88275763 1.0210795 0.63903956 0.98815384 -3027.2427 0 38700 -3027.2427 -3027.2427 -0.018200924 0.06822024 -0.26312327 0.14030026 -3027.2427 0 38800 -3027.2427 -3027.2427 0.0016317124 0.0083589401 -0.0058289395 0.0023651365 -3027.2427 0 38900 -3027.2427 -3027.2427 1.7193883e-05 -6.2414243e-08 3.9202757e-05 1.2441307e-05 -3027.2427 0 39000 -3027.2427 -3027.2427 -1.5752129e-06 -1.849284e-06 -1.431548e-06 -1.4448069e-06 -3027.2427 0 39100 -3027.2427 -3027.2427 -1.3539101e-07 -3.5521347e-07 -9.1742617e-08 4.0783067e-08 -3027.2427 0 39135 -3027.2427 -3027.2427 -4.5770834e-08 -3.7210417e-07 7.7840752e-08 1.5695092e-07 -3027.2427 0 Loop time of 1.90236 on 1 procs for 802 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.24257798 -3027.24268322 -3027.24268322 Force two-norm initial, final = 0.742607 3.92708e-10 Force max component initial, final = 0.646733 3.52952e-10 Final line search alpha, max atom move = 1 3.52952e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5086 | 1.5086 | 1.5086 | 0.0 | 79.30 Neigh | 0.12821 | 0.12821 | 0.12821 | 0.0 | 6.74 Comm | 0.072259 | 0.072259 | 0.072259 | 0.0 | 3.80 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.06 Other | | 0.1919 | | | 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 76 Dangerous builds = 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 : 39135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39135 -3027.2975 -3027.2975 -295.17893 203.50233 -306.62237 -782.41674 -3027.2975 0 39200 -3027.2977 -3027.2977 49.766523 54.224345 1.2000527 93.875172 -3027.2977 0 39300 -3027.2977 -3027.2977 -7.2505763 -3.3053547 -4.4752241 -13.97115 -3027.2977 0 39400 -3027.2977 -3027.2977 -0.06490211 -0.12085173 -0.071015155 -0.0028394496 -3027.2977 0 39500 -3027.2977 -3027.2977 -0.00056372776 -0.0041944012 -0.0033039672 0.0058071851 -3027.2977 0 39600 -3027.2977 -3027.2977 -5.0308257e-07 -5.2207477e-06 -2.6324178e-06 6.3439177e-06 -3027.2977 0 39700 -3027.2977 -3027.2977 2.8975928e-07 1.6441209e-07 4.3648951e-07 2.6837623e-07 -3027.2977 0 39800 -3027.2977 -3027.2977 -1.5680622e-07 1.0000376e-07 -8.7790908e-07 3.0748665e-07 -3027.2977 0 39870 -3027.2977 -3027.2977 -1.3237978e-08 -8.771227e-09 -3.6043968e-09 -2.7338309e-08 -3027.2977 0 Loop time of 1.7475 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.29751658 -3027.29765616 -3027.29765616 Force two-norm initial, final = 0.852681 5.31921e-11 Force max component initial, final = 0.742148 2.59313e-11 Final line search alpha, max atom move = 1 2.59313e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 79.93 Neigh | 0.10528 | 0.10528 | 0.10528 | 0.0 | 6.02 Comm | 0.06399 | 0.06399 | 0.06399 | 0.0 | 3.66 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.11 Other | | 0.1792 | | | 10.26 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: 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 = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39870 -3027.3594 -3027.3594 -332.92263 230.74002 -347.1843 -882.3236 -3027.3594 0 39900 -3027.3596 -3027.3596 -23.293252 66.741454 24.748615 -161.36982 -3027.3596 0 40000 -3027.3596 -3027.3596 0.10722286 1.1813488 -2.2984048 1.4387246 -3027.3596 0 40100 -3027.3596 -3027.3596 -0.17592412 -0.17643336 -0.15402163 -0.19731738 -3027.3596 0 40200 -3027.3596 -3027.3596 0.021046534 -0.013301366 0.03139344 0.045047526 -3027.3596 0 40300 -3027.3596 -3027.3596 0.00070776838 0.000460583 0.00089431512 0.00076840702 -3027.3596 0 40306 -3027.3596 -3027.3596 0.00010902023 -0.0020641284 0.0028882883 -0.00049709925 -3027.3596 0 Loop time of 1.06298 on 1 procs for 436 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 = -3027.35944011 -3027.35961794 -3027.35961794 Force two-norm initial, final = 0.96235 3.48102e-06 Force max component initial, final = 0.836903 2.73957e-06 Final line search alpha, max atom move = 1 2.73957e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80405 | 0.80405 | 0.80405 | 0.0 | 75.64 Neigh | 0.11643 | 0.11643 | 0.11643 | 0.0 | 10.95 Comm | 0.039901 | 0.039901 | 0.039901 | 0.0 | 3.75 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.03 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.07 Other | | 0.1014 | | | 9.54 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: 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 = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40306 -3027.4283 -3027.4283 -370.23366 258.10989 -387.76126 -981.04962 -3027.4283 0 40400 -3027.4285 -3027.4285 -12.56774 -15.250947 -16.277266 -6.1750064 -3027.4285 0 40500 -3027.4285 -3027.4285 0.007443394 0.50951943 -0.87976692 0.39257767 -3027.4285 0 40600 -3027.4285 -3027.4285 0.41019299 1.30412 -0.36124941 0.28770842 -3027.4285 0 40700 -3027.4285 -3027.4285 -0.047902636 -0.070407207 -0.014053043 -0.059247659 -3027.4285 0 40800 -3027.4285 -3027.4285 2.640157e-05 -0.00023395933 -0.0003325134 0.00064567744 -3027.4285 0 40900 -3027.4285 -3027.4285 1.4524115e-07 -1.6341953e-06 4.8229853e-06 -2.7530665e-06 -3027.4285 0 41000 -3027.4285 -3027.4285 -2.0652222e-08 9.5183852e-08 -8.4474715e-08 -7.2665804e-08 -3027.4285 0 41100 -3027.4285 -3027.4285 -1.3240621e-07 -4.6865484e-07 2.5894402e-07 -1.875078e-07 -3027.4285 0 41101 -3027.4285 -3027.4285 -1.6373325e-07 -1.2506171e-07 -2.4080682e-07 -1.2533122e-07 -3027.4285 0 Loop time of 1.79594 on 1 procs for 795 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 = -3027.42828335 -3027.4285036 -3027.4285036 Force two-norm initial, final = 1.07099 2.90533e-10 Force max component initial, final = 0.930533 2.28404e-10 Final line search alpha, max atom move = 1 2.28404e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4033 | 1.4033 | 1.4033 | 0.0 | 78.14 Neigh | 0.16032 | 0.16032 | 0.16032 | 0.0 | 8.93 Comm | 0.066098 | 0.066098 | 0.066098 | 0.0 | 3.68 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.06 Other | | 0.1649 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 41101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41101 -3027.504 -3027.504 -407.05268 285.63652 -428.36197 -1078.4326 -3027.504 0 41200 -3027.5042 -3027.5042 -20.914386 10.114936 -57.630469 -15.227624 -3027.5042 0 41300 -3027.5042 -3027.5042 3.1295686 1.2314824 8.4686799 -0.31145641 -3027.5042 0 41400 -3027.5042 -3027.5042 0.0063102666 0.034696678 -0.037267404 0.021501526 -3027.5042 0 41500 -3027.5042 -3027.5042 -0.02459825 -0.027817302 -0.022279822 -0.023697626 -3027.5042 0 41600 -3027.5042 -3027.5042 -0.00026698721 -7.7199968e-05 -0.00050685546 -0.00021690619 -3027.5042 0 41700 -3027.5042 -3027.5042 -3.2396277e-06 -4.41995e-06 -6.0181371e-06 7.1920415e-07 -3027.5042 0 41747 -3027.5042 -3027.5042 1.7102705e-07 1.9764665e-07 1.4794489e-07 1.674896e-07 -3027.5042 0 Loop time of 1.52673 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.50397139 -3027.50423799 -3027.50423799 Force two-norm initial, final = 1.17846 4.07903e-10 Force max component initial, final = 1.02289 1.87462e-10 Final line search alpha, max atom move = 1 1.87462e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 77.97 Neigh | 0.12708 | 0.12708 | 0.12708 | 0.0 | 8.32 Comm | 0.059944 | 0.059944 | 0.059944 | 0.0 | 3.93 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.09 Other | | 0.1477 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 76 Dangerous builds = 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 : 41747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41747 -3027.5868 -3027.5868 -599.22471 138.65282 -547.60291 -1388.724 -3027.5868 0 41800 -3027.5871 -3027.5871 -3.8712439 -15.212046 -11.643471 15.241785 -3027.5871 0 41900 -3027.5872 -3027.5872 0.70931726 0.5990689 -2.0895152 3.618398 -3027.5872 0 42000 -3027.5872 -3027.5872 -2.0195421 -6.3786387 -3.4479206 3.7679329 -3027.5872 0 42100 -3027.5872 -3027.5872 -0.12410882 -0.048933908 -1.6439939 1.3206013 -3027.5872 0 42200 -3027.5872 -3027.5872 0.025109047 -0.02102243 0.10676567 -0.010416096 -3027.5872 0 42300 -3027.5872 -3027.5872 -4.4549751e-05 -0.0022709628 0.0030015774 -0.00086426379 -3027.5872 0 42400 -3027.5872 -3027.5872 -6.2689242e-05 -0.00024906172 0.00024235785 -0.00018136386 -3027.5872 0 42484 -3027.5872 -3027.5872 -5.4274882e-06 -5.2746829e-06 -6.2916153e-06 -4.7161664e-06 -3027.5872 0 Loop time of 1.67824 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.58679732 -3027.58715662 -3027.58715662 Force two-norm initial, final = 1.46657 2.94323e-08 Force max component initial, final = 1.31717 6.63557e-09 Final line search alpha, max atom move = 1 6.63557e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 77.86 Neigh | 0.15126 | 0.15126 | 0.15126 | 0.0 | 9.01 Comm | 0.062941 | 0.062941 | 0.062941 | 0.0 | 3.75 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.03 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.06 Other | | 0.1558 | | | 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: 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 = 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 : 42484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42484 -3027.6766 -3027.6766 -428.78908 483.79686 -507.61826 -1262.5458 -3027.6766 0 42500 -3027.6769 -3027.6769 -524.35181 -702.35473 -438.57423 -432.12649 -3027.6769 0 42600 -3027.677 -3027.677 -12.242614 -7.4605277 -41.430465 12.163152 -3027.677 0 42700 -3027.677 -3027.677 -0.39385274 -0.23189268 -0.36093327 -0.58873227 -3027.677 0 42800 -3027.677 -3027.677 -0.24652827 -0.14591941 -0.47746526 -0.11620013 -3027.677 0 42900 -3027.677 -3027.677 0.002855481 -0.0086961369 0.016896707 0.00036587234 -3027.677 0 43000 -3027.677 -3027.677 0.0027458593 0.0028710504 0.0035800454 0.0017864822 -3027.677 0 43100 -3027.677 -3027.677 0.00038277681 0.00045449803 0.00035121321 0.00034261919 -3027.677 0 43200 -3027.677 -3027.677 -1.404307e-06 -2.3256563e-06 1.0087902e-06 -2.8960551e-06 -3027.677 0 43300 -3027.677 -3027.677 2.2860259e-08 -2.001635e-07 6.9817734e-08 1.9892654e-07 -3027.677 0 43356 -3027.677 -3027.677 3.3578161e-08 6.2546637e-08 1.3509633e-07 -9.6908481e-08 -3027.677 0 Loop time of 2.15207 on 1 procs for 872 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 = -3027.67662017 -3027.67698721 -3027.67698721 Force two-norm initial, final = 1.42091 2.2438e-10 Force max component initial, final = 1.19747 1.28131e-10 Final line search alpha, max atom move = 1 1.28131e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 79.91 Neigh | 0.12511 | 0.12511 | 0.12511 | 0.0 | 5.81 Comm | 0.079422 | 0.079422 | 0.079422 | 0.0 | 3.69 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0024595 | 0.0024595 | 0.0024595 | 0.0 | 0.11 Other | | 0.225 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43356 -3027.773 -3027.773 -515.47889 367.78021 -551.14083 -1363.0761 -3027.773 0 43400 -3027.7734 -3027.7734 -55.510931 -139.19982 -136.67491 109.34193 -3027.7734 0 43500 -3027.7734 -3027.7734 3.4352424 -12.364413 -8.8799971 31.550137 -3027.7734 0 43600 -3027.7734 -3027.7734 0.3776372 0.14516583 0.37235959 0.61538619 -3027.7734 0 43700 -3027.7734 -3027.7734 -0.01258334 -0.078167373 -0.072768245 0.1131856 -3027.7734 0 43800 -3027.7734 -3027.7734 0.00013579223 -0.00047972489 0.00052880839 0.0003582932 -3027.7734 0 43900 -3027.7734 -3027.7734 1.6772742e-06 4.0170856e-06 -7.146225e-06 8.1609622e-06 -3027.7734 0 44000 -3027.7734 -3027.7734 -7.4299959e-08 3.16664e-09 -2.6317398e-07 3.7107469e-08 -3027.7734 0 44095 -3027.7734 -3027.7734 2.1713512e-08 1.6789632e-08 2.7508237e-08 2.0842666e-08 -3027.7734 0 Loop time of 1.78243 on 1 procs for 739 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 = -3027.7729689 -3027.77339614 -3027.77339614 Force two-norm initial, final = 1.49428 4.55906e-11 Force max component initial, final = 1.29279 2.60893e-11 Final line search alpha, max atom move = 1 2.60893e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 76.57 Neigh | 0.16539 | 0.16539 | 0.16539 | 0.0 | 9.28 Comm | 0.066207 | 0.066207 | 0.066207 | 0.0 | 3.71 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.07 Other | | 0.1846 | | | 10.36 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: 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 = 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 : 44095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44095 -3027.8757 -3027.8757 -549.65939 396.12802 -591.79526 -1453.3109 -3027.8757 0 44100 -3027.8761 -3027.8761 296.76864 1052.7276 80.933286 -243.35496 -3027.8761 0 44200 -3027.8762 -3027.8762 0.30627724 8.9128643 -3.9521027 -4.0419299 -3027.8762 0 44300 -3027.8762 -3027.8762 3.4874071 5.2339706 6.6015106 -1.37326 -3027.8762 0 44400 -3027.8762 -3027.8762 1.4795895 2.1456597 1.694577 0.59853198 -3027.8762 0 44500 -3027.8762 -3027.8762 0.86852223 0.19238048 0.59917525 1.814011 -3027.8762 0 44600 -3027.8762 -3027.8762 -0.22903563 -0.046941884 -0.6736552 0.033490185 -3027.8762 0 44700 -3027.8762 -3027.8762 -0.029538692 -0.089622445 0.14591394 -0.14490758 -3027.8762 0 44800 -3027.8762 -3027.8762 0.005178082 0.0074019547 -0.00013695401 0.0082692453 -3027.8762 0 44900 -3027.8762 -3027.8762 0.016672304 0.0079562712 0.03520152 0.0068591209 -3027.8762 0 44994 -3027.8762 -3027.8762 7.3603842e-05 8.4733117e-05 0.00010172842 3.4349986e-05 -3027.8762 0 Loop time of 1.56443 on 1 procs for 899 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 = -3027.8757497 -3027.87623628 -3027.87623628 Force two-norm initial, final = 1.59556 1.88694e-07 Force max component initial, final = 1.37834 9.64789e-08 Final line search alpha, max atom move = 1 9.64789e-08 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 79.28 Neigh | 0.10814 | 0.10814 | 0.10814 | 0.0 | 6.91 Comm | 0.054019 | 0.054019 | 0.054019 | 0.0 | 3.45 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.07 Other | | 0.1606 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44994 -3027.9848 -3027.9848 -582.97733 424.72028 -632.4339 -1541.2184 -3027.9848 0 45000 -3027.9852 -3027.9852 -256.03882 -163.81932 -401.81093 -202.48622 -3027.9852 0 45100 -3027.9854 -3027.9854 -6.3040799 -2.2725764 -11.083338 -5.5563255 -3027.9854 0 45200 -3027.9854 -3027.9854 0.27458308 0.32867805 0.16901998 0.32605121 -3027.9854 0 45300 -3027.9854 -3027.9854 -0.076029741 0.074261021 -0.57479029 0.27244005 -3027.9854 0 45344 -3027.9854 -3027.9854 -0.44086275 0.35754163 -0.5788446 -1.1012853 -3027.9854 0 Loop time of 0.626239 on 1 procs for 350 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 = -3027.98481822 -3027.98536645 -3027.98536645 Force two-norm initial, final = 1.69481 0.00130291 Force max component initial, final = 1.46168 0.00104446 Final line search alpha, max atom move = 1 0.00104446 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44359 | 0.44359 | 0.44359 | 0.0 | 70.83 Neigh | 0.10468 | 0.10468 | 0.10468 | 0.0 | 16.72 Comm | 0.024424 | 0.024424 | 0.024424 | 0.0 | 3.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.07 Other | | 0.05302 | | | 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: 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 = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45344 -3028.1001 -3028.1001 -564.32074 576.70918 -673.61852 -1596.0529 -3028.1001 0 45400 -3028.1007 -3028.1007 16.687043 0.74408887 22.425189 26.891852 -3028.1007 0 45500 -3028.1007 -3028.1007 3.1348888 22.249528 -22.240753 9.3958912 -3028.1007 0 45600 -3028.1007 -3028.1007 -0.38897277 -1.0588724 0.11517121 -0.22321711 -3028.1007 0 45700 -3028.1007 -3028.1007 0.27513843 -1.1776315 1.9148583 0.088188428 -3028.1007 0 45741 -3028.1007 -3028.1007 -0.049052567 0.020945092 -0.5031384 0.33503561 -3028.1007 0 Loop time of 0.680678 on 1 procs for 397 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 = -3028.10013481 -3028.10073598 -3028.10073598 Force two-norm initial, final = 1.79854 0.000681215 Force max component initial, final = 1.51365 0.000477153 Final line search alpha, max atom move = 1 0.000477153 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49574 | 0.49574 | 0.49574 | 0.0 | 72.83 Neigh | 0.099362 | 0.099362 | 0.099362 | 0.0 | 14.60 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 3.87 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.07 Other | | 0.05866 | | | 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: 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 = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45741 -3028.2215 -3028.2215 -647.07574 481.72802 -714.02096 -1708.9343 -3028.2215 0 45800 -3028.2221 -3028.2221 -64.382694 9.5736013 -175.68495 -27.036732 -3028.2221 0 45900 -3028.2221 -3028.2221 -0.78789959 -0.8406606 6.3266759 -7.849714 -3028.2221 0 46000 -3028.2221 -3028.2221 3.7548953 2.398536 6.0201471 2.8460029 -3028.2221 0 46100 -3028.2221 -3028.2221 -0.25024556 -0.32070071 -0.27204621 -0.15798975 -3028.2221 0 46200 -3028.2221 -3028.2221 0.013987996 -0.033858698 0.039114298 0.036708389 -3028.2221 0 46300 -3028.2221 -3028.2221 1.3937018e-05 4.9459969e-05 -3.9961189e-05 3.2312273e-05 -3028.2221 0 46320 -3028.2221 -3028.2221 1.6419789e-05 0.0002703113 -0.00017972696 -4.1324971e-05 -3028.2221 0 Loop time of 0.918113 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.22146935 -3028.22214557 -3028.22214557 Force two-norm initial, final = 1.88617 3.14416e-07 Force max component initial, final = 1.62066 2.56339e-07 Final line search alpha, max atom move = 1 2.56339e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68858 | 0.68858 | 0.68858 | 0.0 | 75.00 Neigh | 0.11641 | 0.11641 | 0.11641 | 0.0 | 12.68 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 3.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Other | | 0.07794 | | | 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: 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 = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46320 -3028.3486 -3028.3486 -677.16468 511.13866 -753.99014 -1788.6426 -3028.3486 0 46400 -3028.3493 -3028.3493 -4.0177275 -36.53138 18.004908 6.4732898 -3028.3493 0 46500 -3028.3493 -3028.3493 3.7915777 8.2365031 1.0827989 2.055431 -3028.3493 0 46600 -3028.3493 -3028.3493 -0.86635961 -1.5474419 -1.032067 -0.019569936 -3028.3493 0 46700 -3028.3493 -3028.3493 0.00330329 0.00085858068 0.020978317 -0.011927028 -3028.3493 0 46800 -3028.3493 -3028.3493 0.012046215 0.015370644 0.010099654 0.010668346 -3028.3493 0 46885 -3028.3493 -3028.3493 -7.7248937e-05 -8.2437122e-05 -6.1813204e-05 -8.7496484e-05 -3028.3493 0 Loop time of 0.905007 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.34856773 -3028.34931043 -3028.34931043 Force two-norm initial, final = 1.97812 2.07744e-07 Force max component initial, final = 1.69621 8.29752e-08 Final line search alpha, max atom move = 1 8.29752e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68199 | 0.68199 | 0.68199 | 0.0 | 75.36 Neigh | 0.11083 | 0.11083 | 0.11083 | 0.0 | 12.25 Comm | 0.034023 | 0.034023 | 0.034023 | 0.0 | 3.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.07 Other | | 0.07745 | | | 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: 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 = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46885 -3028.4812 -3028.4812 -706.02791 540.88462 -794.3617 -1864.6067 -3028.4812 0 46900 -3028.4819 -3028.4819 210.28853 96.996309 -112.89345 646.76274 -3028.4819 0 47000 -3028.482 -3028.482 -17.553703 -54.452618 33.846249 -32.054741 -3028.482 0 47100 -3028.482 -3028.482 -3.8140927 -5.3040952 -3.3989714 -2.7392114 -3028.482 0 47152 -3028.482 -3028.482 -0.15379278 0.19660306 -0.028318391 -0.62966301 -3028.482 0 Loop time of 0.503458 on 1 procs for 267 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 = -3028.48120221 -3028.48201096 -3028.48201096 Force two-norm initial, final = 2.06698 0.000994094 Force max component initial, final = 1.7682 0.000597109 Final line search alpha, max atom move = 1 0.000597109 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33339 | 0.33339 | 0.33339 | 0.0 | 66.22 Neigh | 0.11 | 0.11 | 0.11 | 0.0 | 21.85 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 4.00 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.06 Other | | 0.03955 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 47152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47152 -3028.6191 -3028.6191 -733.63781 571.15185 -834.61826 -1937.447 -3028.6191 0 47200 -3028.62 -3028.62 -52.238462 -74.307043 252.61717 -335.02551 -3028.62 0 47300 -3028.62 -3028.62 -7.1878538 -1.7391402 -22.53685 2.7124286 -3028.62 0 47400 -3028.62 -3028.62 0.011605609 -2.9550003 4.8589821 -1.869165 -3028.62 0 47500 -3028.62 -3028.62 1.4768035 -0.68530099 0.83929968 4.2764117 -3028.62 0 47600 -3028.62 -3028.62 -0.34140931 -0.38366108 -0.031271546 -0.60929531 -3028.62 0 47700 -3028.62 -3028.62 0.092568896 0.080893974 -0.092516484 0.2893292 -3028.62 0 47712 -3028.62 -3028.62 0.22596251 0.040656484 0.30890408 0.32832697 -3028.62 0 Loop time of 0.988564 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.61912826 -3028.62000368 -3028.62000368 Force two-norm initial, final = 2.15311 0.000438866 Force max component initial, final = 1.83722 0.000311343 Final line search alpha, max atom move = 1 0.000311343 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72454 | 0.72454 | 0.72454 | 0.0 | 73.29 Neigh | 0.13797 | 0.13797 | 0.13797 | 0.0 | 13.96 Comm | 0.037636 | 0.037636 | 0.037636 | 0.0 | 3.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.0876 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47712 -3028.7621 -3028.7621 -759.18463 601.4155 -874.34226 -2004.6271 -3028.7621 0 47800 -3028.763 -3028.763 -74.711402 -58.871457 -176.73645 11.473702 -3028.763 0 47900 -3028.763 -3028.763 -0.90528284 -1.5035701 -1.4162705 0.20399209 -3028.763 0 48000 -3028.763 -3028.763 -0.22442521 -0.059218549 -0.46365876 -0.15039834 -3028.763 0 48100 -3028.763 -3028.763 0.0076668307 0.077304583 -0.12920668 0.074902588 -3028.763 0 48200 -3028.763 -3028.763 -0.00029366592 -0.00024208766 -0.0010156106 0.00037670051 -3028.763 0 48300 -3028.763 -3028.763 7.938143e-05 6.3521472e-05 0.00011985122 5.4771597e-05 -3028.763 0 48400 -3028.763 -3028.763 3.719659e-07 4.5396147e-07 2.6343247e-07 3.9850376e-07 -3028.763 0 48465 -3028.763 -3028.763 -1.4400435e-08 -4.1189819e-08 -2.2585598e-08 2.0574111e-08 -3028.763 0 Loop time of 1.31726 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.76207932 -3028.76301829 -3028.76301829 Force two-norm initial, final = 2.23429 1.864e-10 Force max component initial, final = 1.90086 5.31274e-11 Final line search alpha, max atom move = 1 5.31274e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99923 | 0.99923 | 0.99923 | 0.0 | 75.86 Neigh | 0.14562 | 0.14562 | 0.14562 | 0.0 | 11.05 Comm | 0.049312 | 0.049312 | 0.049312 | 0.0 | 3.74 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.07 Other | | 0.122 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 124 Dangerous builds = 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 : 48465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48465 -3028.9098 -3028.9098 -783.646 632.14157 -914.47787 -2068.6017 -3028.9098 0 48500 -3028.9107 -3028.9107 -78.798804 -78.385026 -102.30769 -55.703695 -3028.9107 0 48600 -3028.9108 -3028.9108 -3.3920354 -5.3675095 -1.3412539 -3.4673426 -3028.9108 0 48700 -3028.9108 -3028.9108 -0.019084221 -0.27843994 -0.54039714 0.76158441 -3028.9108 0 48800 -3028.9108 -3028.9108 0.011873593 -0.0374154 0.020417677 0.052618502 -3028.9108 0 48876 -3028.9108 -3028.9108 -0.0061699222 0.044780402 -0.055379575 -0.0079105936 -3028.9108 0 Loop time of 0.699262 on 1 procs for 411 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.90975401 -3028.9107563 -3028.9107563 Force two-norm initial, final = 2.31282 6.85157e-05 Force max component initial, final = 1.96146 5.25101e-05 Final line search alpha, max atom move = 1 5.25101e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51649 | 0.51649 | 0.51649 | 0.0 | 73.86 Neigh | 0.095397 | 0.095397 | 0.095397 | 0.0 | 13.64 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 3.83 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.07 Other | | 0.06003 | | | 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: 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 = 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 : 48876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48876 -3029.0618 -3029.0618 -806.04929 663.31873 -954.08423 -2127.3824 -3029.0618 0 48900 -3029.0628 -3029.0628 23.21204 231.46705 -50.107734 -111.72319 -3029.0628 0 49000 -3029.0629 -3029.0629 3.5674716 3.8186036 13.604796 -6.7209844 -3029.0629 0 49100 -3029.0629 -3029.0629 -1.352668 -2.8340857 0.3810555 -1.6049739 -3029.0629 0 49200 -3029.0629 -3029.0629 0.9340747 2.8742966 -0.82867336 0.75660084 -3029.0629 0 49269 -3029.0629 -3029.0629 0.093506334 0.18406061 0.036666617 0.059791771 -3029.0629 0 Loop time of 0.732855 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.06182561 -3029.06288824 -3029.06288824 Force two-norm initial, final = 2.3868 0.000198311 Force max component initial, final = 2.01713 0.000174513 Final line search alpha, max atom move = 1 0.000174513 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50334 | 0.50334 | 0.50334 | 0.0 | 68.68 Neigh | 0.13975 | 0.13975 | 0.13975 | 0.0 | 19.07 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 3.96 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.06 Other | | 0.06016 | | | 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: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 130 Dangerous builds = 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 : 49269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49269 -3029.2179 -3029.2179 -826.3385 694.96194 -993.20348 -2180.774 -3029.2179 0 49300 -3029.219 -3029.219 -32.169305 -238.09921 247.0797 -105.48841 -3029.219 0 49400 -3029.219 -3029.219 -30.050867 -43.681087 -37.370876 -9.1006378 -3029.219 0 49500 -3029.2191 -3029.2191 2.7727599 4.2707386 2.0502695 1.9972717 -3029.2191 0 49600 -3029.2191 -3029.2191 0.29226475 -1.4186882 2.0174825 0.27799987 -3029.2191 0 49700 -3029.2191 -3029.2191 -0.42595828 -0.51060347 -0.33288541 -0.43438595 -3029.2191 0 49743 -3029.2191 -3029.2191 0.75737149 0.65354121 1.2319905 0.38658273 -3029.2191 0 Loop time of 0.819919 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.21793167 -3029.21905135 -3029.21905135 Force two-norm initial, final = 2.45609 0.00144842 Force max component initial, final = 2.06769 0.00116808 Final line search alpha, max atom move = 1 0.00116808 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5842 | 0.5842 | 0.5842 | 0.0 | 71.25 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 16.45 Comm | 0.031804 | 0.031804 | 0.031804 | 0.0 | 3.88 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.06 Other | | 0.06847 | | | 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: 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 = 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 : 49743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49743 -3029.3777 -3029.3777 -843.88045 727.31623 -1030.8169 -2228.1407 -3029.3777 0 49800 -3029.3788 -3029.3788 12.681162 -76.046596 164.33912 -50.249042 -3029.3788 0 49900 -3029.3788 -3029.3788 -11.806098 5.4344669 -13.435856 -27.416906 -3029.3788 0 50000 -3029.3788 -3029.3788 1.108818 -2.9543857 6.7658763 -0.48503664 -3029.3788 0 50100 -3029.3788 -3029.3788 0.53895271 1.9814687 -0.020315647 -0.34429491 -3029.3788 0 50200 -3029.3788 -3029.3788 -0.15811029 -0.27542614 -0.14308587 -0.05581887 -3029.3788 0 50300 -3029.3788 -3029.3788 3.0213406e-05 0.00037212596 4.4334775e-05 -0.00032582051 -3029.3788 0 50400 -3029.3788 -3029.3788 0.00016137492 0.00021463175 -0.00018717836 0.00045667138 -3029.3788 0 50500 -3029.3788 -3029.3788 2.2545441e-07 3.5613984e-07 2.3833267e-08 2.9639014e-07 -3029.3788 0 50542 -3029.3788 -3029.3788 1.6222606e-07 2.0574454e-07 6.0965009e-08 2.1996864e-07 -3029.3788 0 Loop time of 1.22495 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.37767532 -3029.37884699 -3029.37884699 Force two-norm initial, final = 2.51987 4.12659e-10 Force max component initial, final = 2.11253 2.08557e-10 Final line search alpha, max atom move = 1 2.08557e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97066 | 0.97066 | 0.97066 | 0.0 | 79.24 Neigh | 0.096973 | 0.096973 | 0.096973 | 0.0 | 7.92 Comm | 0.044884 | 0.044884 | 0.044884 | 0.0 | 3.66 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.1114 | | | 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: 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 = 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 : 50542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50542 -3029.5406 -3029.5406 -860.46055 758.9219 -1070.3655 -2269.9381 -3029.5406 0 50600 -3029.5418 -3029.5418 -13.781233 13.392871 -11.198103 -43.538466 -3029.5418 0 50700 -3029.5418 -3029.5418 2.1328056 -6.3852598 24.77581 -11.992133 -3029.5418 0 50800 -3029.5418 -3029.5418 -0.73859711 -1.7419563 -4.0244154 3.5505804 -3029.5418 0 50900 -3029.5418 -3029.5418 -0.24342862 0.088606445 -1.1500687 0.33117635 -3029.5418 0 51000 -3029.5418 -3029.5418 -0.022789285 -0.022151074 -0.02526984 -0.020946942 -3029.5418 0 51080 -3029.5418 -3029.5418 -0.0011280288 0.0020640255 -0.0033037773 -0.0021443347 -3029.5418 0 Loop time of 0.935773 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.54061859 -3029.54183811 -3029.54183811 Force two-norm initial, final = 2.57946 4.41176e-06 Force max component initial, final = 2.15208 3.13217e-06 Final line search alpha, max atom move = 1 3.13217e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68027 | 0.68027 | 0.68027 | 0.0 | 72.70 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 14.84 Comm | 0.035829 | 0.035829 | 0.035829 | 0.0 | 3.83 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.07 Other | | 0.08 | | | 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: 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 = 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 : 51080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51080 -3029.7063 -3029.7063 -873.70637 791.56316 -1108.1175 -2304.5647 -3029.7063 0 51100 -3029.7074 -3029.7074 71.039527 -63.176215 49.334105 226.96069 -3029.7074 0 51200 -3029.7075 -3029.7075 3.3637935 1.9460568 1.9274458 6.2178778 -3029.7075 0 51300 -3029.7075 -3029.7075 2.0821301 3.8061847 -2.557687 4.9978926 -3029.7075 0 51400 -3029.7075 -3029.7075 -0.32353933 -0.55338163 0.082375929 -0.49961229 -3029.7075 0 51500 -3029.7075 -3029.7075 -0.068246862 -0.11841467 0.048936143 -0.13526206 -3029.7075 0 51600 -3029.7075 -3029.7075 -0.047718584 -0.17358452 0.013251012 0.017177757 -3029.7075 0 51700 -3029.7075 -3029.7075 -0.0014564977 -0.0035254943 -0.00075238748 -9.161138e-05 -3029.7075 0 51800 -3029.7075 -3029.7075 0.0013182003 0.0016072089 0.0017706792 0.00057671295 -3029.7075 0 51900 -3029.7075 -3029.7075 1.1902316e-07 1.5827328e-06 -1.1521649e-06 -7.3498413e-08 -3029.7075 0 52000 -3029.7075 -3029.7075 7.3356895e-09 1.3071326e-07 -5.8045578e-08 -5.066061e-08 -3029.7075 0 52044 -3029.7075 -3029.7075 4.7307714e-08 5.0974993e-08 3.705619e-08 5.3891957e-08 -3029.7075 0 Loop time of 1.42915 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.70628591 -3029.70754659 -3029.70754659 Force two-norm initial, final = 2.63262 8.5116e-11 Force max component initial, final = 2.18483 5.10925e-11 Final line search alpha, max atom move = 1 5.10925e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 80.23 Neigh | 0.10059 | 0.10059 | 0.10059 | 0.0 | 7.04 Comm | 0.051489 | 0.051489 | 0.051489 | 0.0 | 3.60 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Other | | 0.1292 | | | 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: 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 = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52044 -3029.8742 -3029.8742 -884.15464 824.57134 -1145.1956 -2331.8396 -3029.8742 0 52100 -3029.8754 -3029.8754 101.09953 218.54495 101.51572 -16.762088 -3029.8754 0 52200 -3029.8755 -3029.8755 -2.6601137 -0.97161856 -4.9385307 -2.0701917 -3029.8755 0 52300 -3029.8755 -3029.8755 -2.6913496 -7.8812185 -2.2171096 2.0242794 -3029.8755 0 52400 -3029.8755 -3029.8755 -0.043071617 -0.22967618 0.11484194 -0.014380611 -3029.8755 0 52500 -3029.8755 -3029.8755 -0.00089742614 0.012992894 -0.0084231568 -0.0072620151 -3029.8755 0 52600 -3029.8755 -3029.8755 0.0043691479 0.01022487 0.0040873655 -0.0012047917 -3029.8755 0 52700 -3029.8755 -3029.8755 1.5873747e-05 1.8199637e-05 9.9795674e-06 1.9442035e-05 -3029.8755 0 52768 -3029.8755 -3029.8755 -1.2500879e-05 -1.1844455e-05 -7.4712073e-06 -1.8186974e-05 -3029.8755 0 Loop time of 1.20482 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.874156 -3029.87545063 -3029.87545063 Force two-norm initial, final = 2.67951 2.18481e-08 Force max component initial, final = 2.21061 1.72416e-08 Final line search alpha, max atom move = 1 1.72416e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92408 | 0.92408 | 0.92408 | 0.0 | 76.70 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 10.36 Comm | 0.044621 | 0.044621 | 0.044621 | 0.0 | 3.70 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.07 Other | | 0.1103 | | | 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: 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 = 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 : 52768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52768 -3030.0437 -3030.0437 -891.58232 857.94048 -1181.5032 -2351.1842 -3030.0437 0 52800 -3030.0449 -3030.0449 57.316868 122.68695 -19.03793 68.301584 -3030.0449 0 52900 -3030.045 -3030.045 -4.1125043 -3.4152991 -5.7704752 -3.1517386 -3030.045 0 53000 -3030.045 -3030.045 -0.50955164 2.6657904 0.070350432 -4.2647958 -3030.045 0 53100 -3030.045 -3030.045 -0.20670696 1.7275123 -0.35801336 -1.9896198 -3030.045 0 53200 -3030.045 -3030.045 0.04371889 0.065780139 -0.046664807 0.11204134 -3030.045 0 53300 -3030.045 -3030.045 0.000909968 0.026307399 -0.03835921 0.014781715 -3030.045 0 53400 -3030.045 -3030.045 -0.0012992218 0.0166544 -0.014568478 -0.0059835868 -3030.045 0 53500 -3030.045 -3030.045 0.0036014531 0.00093137721 0.00028978072 0.0095832015 -3030.045 0 53600 -3030.045 -3030.045 6.161332e-08 -7.7235045e-08 2.9536361e-07 -3.3288601e-08 -3030.045 0 53623 -3030.045 -3030.045 5.7034291e-08 8.8162345e-08 1.0379897e-07 -2.0858445e-08 -3030.045 0 Loop time of 1.31405 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.0436618 -3030.04498224 -3030.04498224 Force two-norm initial, final = 2.71969 1.8129e-10 Force max component initial, final = 2.22887 9.83972e-11 Final line search alpha, max atom move = 1 9.83972e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0357 | 1.0357 | 1.0357 | 0.0 | 78.82 Neigh | 0.11189 | 0.11189 | 0.11189 | 0.0 | 8.51 Comm | 0.047518 | 0.047518 | 0.047518 | 0.0 | 3.62 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.07 Other | | 0.1179 | | | 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: 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 = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53623 -3030.2144 -3030.2144 -1103.1169 780.05603 -1228.5241 -2860.8826 -3030.2144 0 53700 -3030.2159 -3030.2159 41.546453 3.2010913 99.895575 21.542692 -3030.2159 0 53800 -3030.2159 -3030.2159 6.9832288 2.3554748 15.759055 2.8351562 -3030.2159 0 53900 -3030.2159 -3030.2159 -2.1384439 -1.5440288 1.1857449 -6.0570478 -3030.2159 0 54000 -3030.2159 -3030.2159 0.37578286 0.36411562 0.096595369 0.66663758 -3030.2159 0 54100 -3030.2159 -3030.2159 0.99947102 1.0394631 -0.050265248 2.0092152 -3030.2159 0 54200 -3030.2159 -3030.2159 0.28845308 0.44172373 0.018096306 0.40553919 -3030.2159 0 54300 -3030.2159 -3030.2159 0.33298623 0.21758635 0.38165205 0.3997203 -3030.2159 0 54400 -3030.2159 -3030.2159 0.029223093 -0.13240796 0.15820245 0.061874793 -3030.2159 0 54500 -3030.2159 -3030.2159 -0.0004466516 -0.00090372393 -0.0015068649 0.001070634 -3030.2159 0 54600 -3030.2159 -3030.2159 -8.5502602e-06 -1.2094319e-05 -7.3750641e-06 -6.1813975e-06 -3030.2159 0 54700 -3030.2159 -3030.2159 -2.3790187e-07 7.3166411e-08 -2.2760043e-07 -5.5927159e-07 -3030.2159 0 54800 -3030.2159 -3030.2159 1.5315968e-08 1.7946045e-08 2.3200109e-08 4.8017497e-09 -3030.2159 0 54847 -3030.2159 -3030.2159 -9.1316276e-08 -1.1853132e-07 -7.6674806e-08 -7.8742698e-08 -3030.2159 0 Loop time of 1.85139 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.21439445 -3030.21588644 -3030.21588644 Force two-norm initial, final = 3.12903 1.57353e-10 Force max component initial, final = 2.71196 1.12353e-10 Final line search alpha, max atom move = 1 1.12353e-10 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 81.17 Neigh | 0.10812 | 0.10812 | 0.10812 | 0.0 | 5.84 Comm | 0.066174 | 0.066174 | 0.066174 | 0.0 | 3.57 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.07 Other | | 0.1726 | | | 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: 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 = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54847 -3030.386 -3030.386 -897.94771 926.73622 -1252.5142 -2368.0651 -3030.386 0 54900 -3030.3872 -3030.3872 17.613087 -103.44356 143.39488 12.887949 -3030.3872 0 55000 -3030.3873 -3030.3873 13.981613 15.009496 24.774639 2.1607025 -3030.3873 0 55100 -3030.3873 -3030.3873 -1.2714996 -1.3816718 -0.84519154 -1.5876354 -3030.3873 0 55200 -3030.3873 -3030.3873 0.29450473 0.39017117 0.24589572 0.24744731 -3030.3873 0 55300 -3030.3873 -3030.3873 -0.024525812 0.048119075 -0.014627747 -0.10706876 -3030.3873 0 55400 -3030.3873 -3030.3873 -0.0011392315 0.0048866721 -0.0056727327 -0.0026316338 -3030.3873 0 55500 -3030.3873 -3030.3873 -2.2662231e-05 -3.5836241e-05 -0.00017642378 0.00014427333 -3030.3873 0 55595 -3030.3873 -3030.3873 5.300554e-08 2.8331995e-06 -4.5047479e-06 1.830565e-06 -3030.3873 0 Loop time of 1.22454 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 = -3030.38596658 -3030.38731238 -3030.38731238 Force two-norm initial, final = 2.78239 5.37836e-09 Force max component initial, final = 2.24469 4.26998e-09 Final line search alpha, max atom move = 1 4.26998e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93856 | 0.93856 | 0.93856 | 0.0 | 76.65 Neigh | 0.12881 | 0.12881 | 0.12881 | 0.0 | 10.52 Comm | 0.045391 | 0.045391 | 0.045391 | 0.0 | 3.71 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.07 Other | | 0.1107 | | | 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 = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55595 -3030.557 -3030.557 -894.85081 961.07873 -1285.7896 -2359.8416 -3030.557 0 55600 -3030.5579 -3030.5579 485.41921 1739.8926 -346.1015 62.466523 -3030.5579 0 55700 -3030.5583 -3030.5583 -12.666827 -10.743983 -2.3737344 -24.882764 -3030.5583 0 55800 -3030.5584 -3030.5584 1.9543706 -3.5530254 14.153088 -4.7369507 -3030.5584 0 55900 -3030.5584 -3030.5584 0.3129948 0.20223315 0.81797917 -0.081227925 -3030.5584 0 56000 -3030.5584 -3030.5584 -0.17381677 -0.38205131 0.16622145 -0.30562045 -3030.5584 0 56100 -3030.5584 -3030.5584 -0.04001411 0.013345895 -0.057117572 -0.076270654 -3030.5584 0 56200 -3030.5584 -3030.5584 -0.07185073 -0.14154101 0.049378538 -0.12338972 -3030.5584 0 56300 -3030.5584 -3030.5584 -0.00043393083 0.017860357 -0.020686238 0.0015240886 -3030.5584 0 56400 -3030.5584 -3030.5584 2.4269472e-05 2.7641482e-05 1.477227e-05 3.0394664e-05 -3030.5584 0 56500 -3030.5584 -3030.5584 7.9439773e-07 1.2934991e-06 1.0665086e-06 2.3185486e-08 -3030.5584 0 56600 -3030.5584 -3030.5584 2.9692371e-09 2.3738819e-09 -9.9730444e-10 7.5311339e-09 -3030.5584 0 56605 -3030.5584 -3030.5584 2.0761322e-08 4.1751146e-08 1.2098527e-10 2.0411833e-08 -3030.5584 0 Loop time of 1.7329 on 1 procs for 1010 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 = -3030.55702144 -3030.55836304 -3030.55836304 Force two-norm initial, final = 2.79965 5.40359e-11 Force max component initial, final = 2.23682 3.9572e-11 Final line search alpha, max atom move = 1 3.9572e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3538 | 1.3538 | 1.3538 | 0.0 | 78.12 Neigh | 0.15106 | 0.15106 | 0.15106 | 0.0 | 8.72 Comm | 0.064193 | 0.064193 | 0.064193 | 0.0 | 3.70 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.02 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.07 Other | | 0.1623 | | | 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 130 Dangerous builds = 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 : 56605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56605 -3030.7269 -3030.7269 -887.72354 995.6573 -1317.7545 -2341.0735 -3030.7269 0 56700 -3030.7282 -3030.7282 -33.581223 70.299488 -95.100318 -75.942839 -3030.7282 0 56800 -3030.7283 -3030.7283 -5.9070197 0.6707304 -14.779913 -3.6118762 -3030.7283 0 56900 -3030.7283 -3030.7283 0.59380349 0.012786453 2.5829021 -0.81427807 -3030.7283 0 57000 -3030.7283 -3030.7283 -0.21277746 -0.2027455 -0.19501953 -0.24056735 -3030.7283 0 57100 -3030.7283 -3030.7283 0.0026568876 0.0101964 -0.021512184 0.019286447 -3030.7283 0 57200 -3030.7283 -3030.7283 9.3485177e-05 0.00010501339 0.0001118137 6.3628441e-05 -3030.7283 0 57300 -3030.7283 -3030.7283 7.2397776e-07 1.1399211e-06 6.0305531e-07 4.2895687e-07 -3030.7283 0 57400 -3030.7283 -3030.7283 -1.3274689e-09 -9.0884698e-10 1.3682769e-08 -1.6756329e-08 -3030.7283 0 57415 -3030.7283 -3030.7283 -1.4832309e-07 -2.3831601e-07 -3.3070175e-07 1.240485e-07 -3030.7283 0 Loop time of 1.87083 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 = -3030.72693693 -3030.72826273 -3030.72826273 Force two-norm initial, final = 2.80834 4.0692e-10 Force max component initial, final = 2.21895 3.13446e-10 Final line search alpha, max atom move = 1 3.13446e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 74.98 Neigh | 0.22247 | 0.22247 | 0.22247 | 0.0 | 11.89 Comm | 0.059984 | 0.059984 | 0.059984 | 0.0 | 3.21 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.06 Other | | 0.1842 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 57415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57415 -3030.8949 -3030.8949 -876.29691 1030.4164 -1348.2468 -2311.0603 -3030.8949 0 57500 -3030.8962 -3030.8962 19.723881 91.392316 -5.9033998 -26.317273 -3030.8962 0 57600 -3030.8962 -3030.8962 -26.829087 -36.333021 -36.908394 -7.2458461 -3030.8962 0 57700 -3030.8962 -3030.8962 0.084256549 0.33814765 -0.25815611 0.1727781 -3030.8962 0 57800 -3030.8962 -3030.8962 0.092586738 0.093869004 -0.031418821 0.21531003 -3030.8962 0 57900 -3030.8962 -3030.8962 0.0041994593 0.0043901299 0.0087596591 -0.00055141112 -3030.8962 0 58000 -3030.8962 -3030.8962 7.9148519e-06 -1.999403e-05 1.0584753e-05 3.3153833e-05 -3030.8962 0 58100 -3030.8962 -3030.8962 2.0724534e-06 2.3241814e-06 -2.0251921e-06 5.9183709e-06 -3030.8962 0 58200 -3030.8962 -3030.8962 -1.3475989e-07 -2.2834467e-07 3.7451683e-08 -2.1338669e-07 -3030.8962 0 58202 -3030.8962 -3030.8962 -2.5988789e-08 -8.7854266e-08 2.3687519e-08 -1.3799619e-08 -3030.8962 0 Loop time of 1.40793 on 1 procs for 787 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 = -3030.89488222 -3030.89618004 -3030.89618004 Force two-norm initial, final = 2.80807 1.1048e-10 Force max component initial, final = 2.19042 8.32627e-11 Final line search alpha, max atom move = 1 8.32627e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 79.06 Neigh | 0.11313 | 0.11313 | 0.11313 | 0.0 | 8.03 Comm | 0.051041 | 0.051041 | 0.051041 | 0.0 | 3.63 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.08 Other | | 0.1293 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58202 -3031.06 -3031.06 -860.29979 1065.2881 -1377.0937 -2269.0938 -3031.06 0 58300 -3031.0612 -3031.0612 -157.0727 -148.28315 -351.58941 28.654442 -3031.0612 0 58400 -3031.0612 -3031.0612 -1.4278236 -2.0453765 -1.4646736 -0.7734205 -3031.0612 0 58500 -3031.0612 -3031.0612 0.13897481 0.81353191 0.033712143 -0.43031962 -3031.0612 0 58600 -3031.0612 -3031.0612 0.00042023881 -0.0025793309 0.0027767774 0.0010632699 -3031.0612 0 58700 -3031.0612 -3031.0612 7.0103908e-05 9.0481315e-05 2.4586032e-05 9.5244378e-05 -3031.0612 0 58800 -3031.0612 -3031.0612 -2.9521417e-07 -2.7689674e-07 -2.7164621e-07 -3.3709955e-07 -3031.0612 0 58832 -3031.0612 -3031.0612 2.6330773e-08 -4.977514e-09 1.0691829e-07 -2.2948454e-08 -3031.0612 0 Loop time of 1.03698 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.05997005 -3031.06122733 -3031.06122733 Force two-norm initial, final = 2.79848 1.79863e-10 Force max component initial, final = 2.15057 1.01333e-10 Final line search alpha, max atom move = 1 1.01333e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77301 | 0.77301 | 0.77301 | 0.0 | 74.54 Neigh | 0.13404 | 0.13404 | 0.13404 | 0.0 | 12.93 Comm | 0.039314 | 0.039314 | 0.039314 | 0.0 | 3.79 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.07 Other | | 0.0898 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 130 Dangerous builds = 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 : 58832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58832 -3031.2213 -3031.2213 -839.46237 1100.1903 -1404.1122 -2214.4653 -3031.2213 0 58900 -3031.2224 -3031.2224 -235.49081 -199.07122 -86.884492 -420.51671 -3031.2224 0 59000 -3031.2225 -3031.2225 -22.084853 -17.586972 -24.412861 -24.254725 -3031.2225 0 59100 -3031.2225 -3031.2225 -0.1157031 3.749505 -4.4486276 0.35201328 -3031.2225 0 59200 -3031.2225 -3031.2225 -0.021916098 0.48807424 -0.14019435 -0.41362818 -3031.2225 0 59300 -3031.2225 -3031.2225 -0.22556197 -0.24065348 -0.29827366 -0.13775877 -3031.2225 0 59400 -3031.2225 -3031.2225 0.0025330957 -0.0083658379 -0.013915275 0.0298804 -3031.2225 0 59500 -3031.2225 -3031.2225 0.0091022178 -0.0086858172 -0.040574614 0.076567084 -3031.2225 0 59600 -3031.2225 -3031.2225 -0.00048545445 -0.0023807619 -0.0031197076 0.0040441061 -3031.2225 0 59700 -3031.2225 -3031.2225 -1.5789893e-06 -3.8883314e-06 3.459599e-06 -4.3082354e-06 -3031.2225 0 59780 -3031.2225 -3031.2225 2.4273054e-08 1.9978085e-07 -8.631117e-08 -4.0650516e-08 -3031.2225 0 Loop time of 1.5514 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.22125688 -3031.22246091 -3031.22246091 Force two-norm initial, final = 2.77929 4.35412e-10 Force max component initial, final = 2.09872 1.89326e-10 Final line search alpha, max atom move = 1 1.89326e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1992 | 1.1992 | 1.1992 | 0.0 | 77.30 Neigh | 0.15174 | 0.15174 | 0.15174 | 0.0 | 9.78 Comm | 0.057289 | 0.057289 | 0.057289 | 0.0 | 3.69 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.07 Other | | 0.1418 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59780 -3031.3777 -3031.3777 -813.52025 1135.0257 -1429.1101 -2146.4763 -3031.3777 0 59800 -3031.3788 -3031.3788 190.27489 330.76957 -198.09861 438.15372 -3031.3788 0 59900 -3031.3789 -3031.3789 6.3196754 7.0783568 7.1320885 4.748581 -3031.3789 0 60000 -3031.3789 -3031.3789 5.57878 3.6403001 3.0256691 10.070371 -3031.3789 0 60100 -3031.3789 -3031.3789 0.52719239 0.81144838 0.66633086 0.10379793 -3031.3789 0 60200 -3031.3789 -3031.3789 -0.035741674 -0.054826487 -0.02173418 -0.030664357 -3031.3789 0 60236 -3031.3789 -3031.3789 -0.0029716243 -0.0090094454 -0.0038472532 0.0039418257 -3031.3789 0 Loop time of 0.826059 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.37774393 -3031.37888221 -3031.37888221 Force two-norm initial, final = 2.75032 1.29891e-05 Force max component initial, final = 2.03422 8.53769e-06 Final line search alpha, max atom move = 1 8.53769e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60723 | 0.60723 | 0.60723 | 0.0 | 73.51 Neigh | 0.11138 | 0.11138 | 0.11138 | 0.0 | 13.48 Comm | 0.031473 | 0.031473 | 0.031473 | 0.0 | 3.81 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.07 Other | | 0.07527 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 60236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60236 -3031.5285 -3031.5285 -834.23022 1047.7338 -1478.1019 -2072.3226 -3031.5285 0 60300 -3031.5295 -3031.5295 50.236142 92.285081 -20.31581 78.739155 -3031.5295 0 60400 -3031.5296 -3031.5296 -7.3796624 -31.737635 0.44615019 9.1524981 -3031.5296 0 60500 -3031.5296 -3031.5296 3.7434975 1.5491 5.7029181 3.9784743 -3031.5296 0 60600 -3031.5296 -3031.5296 0.61313486 1.5274771 0.59976354 -0.28783604 -3031.5296 0 60700 -3031.5296 -3031.5296 0.093918549 0.13121976 0.059101661 0.091434222 -3031.5296 0 60800 -3031.5296 -3031.5296 0.0051274003 -0.002460242 0.0076444258 0.010198017 -3031.5296 0 60900 -3031.5296 -3031.5296 0.0016179262 0.0018278619 0.0018870745 0.0011388421 -3031.5296 0 61000 -3031.5296 -3031.5296 2.6575883e-05 2.7834072e-08 2.0957322e-05 5.8742493e-05 -3031.5296 0 61082 -3031.5296 -3031.5296 3.4558513e-08 4.0383775e-07 -5.0417285e-08 -2.4974492e-07 -3031.5296 0 Loop time of 1.5713 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 = -3031.52850288 -3031.52956763 -3031.52956763 Force two-norm initial, final = 2.68533 4.90877e-10 Force max component initial, final = 1.96388 3.8268e-10 Final line search alpha, max atom move = 1 3.8268e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 75.92 Neigh | 0.16609 | 0.16609 | 0.16609 | 0.0 | 10.57 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 3.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.07 Other | | 0.152 | | | 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: 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 = 144 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 : 61082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61082 -3031.6724 -3031.6724 -745.77529 1203.1669 -1472.6122 -1967.8805 -3031.6724 0 61100 -3031.6732 -3031.6732 -86.889783 -25.805682 -44.208973 -190.65469 -3031.6732 0 61200 -3031.6734 -3031.6734 47.079764 90.439994 12.367538 38.431761 -3031.6734 0 61300 -3031.6734 -3031.6734 3.1553461 4.7569531 4.9554974 -0.24641227 -3031.6734 0 61400 -3031.6734 -3031.6734 -0.94235171 -1.2909324 -0.48169606 -1.0544267 -3031.6734 0 61500 -3031.6734 -3031.6734 0.13778289 0.2093202 0.53149956 -0.32747108 -3031.6734 0 61600 -3031.6734 -3031.6734 0.0040683149 0.016953799 -0.0096741137 0.0049252591 -3031.6734 0 61653 -3031.6734 -3031.6734 -0.00045817536 -0.00011525068 -0.00013483998 -0.0011244354 -3031.6734 0 Loop time of 1.08527 on 1 procs for 571 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 = -3031.67240039 -3031.67337221 -3031.67337221 Force two-norm initial, final = 2.66311 2.55051e-06 Force max component initial, final = 1.86484 1.06557e-06 Final line search alpha, max atom move = 1 1.06557e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80762 | 0.80762 | 0.80762 | 0.0 | 74.42 Neigh | 0.13164 | 0.13164 | 0.13164 | 0.0 | 12.13 Comm | 0.042295 | 0.042295 | 0.042295 | 0.0 | 3.90 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.08 Other | | 0.1026 | | | 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: 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 = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61653 -3031.8082 -3031.8082 -703.06705 1237.0362 -1490.3373 -1855.9 -3031.8082 0 61700 -3031.809 -3031.809 -1.4478378 -11.172555 -38.667611 45.496652 -3031.809 0 61800 -3031.8091 -3031.8091 1.973749 2.3669265 0.73217993 2.8221407 -3031.8091 0 61900 -3031.8091 -3031.8091 0.21814675 0.24197763 0.81135925 -0.39889662 -3031.8091 0 62000 -3031.8091 -3031.8091 0.1563024 0.61382629 -0.016518332 -0.12840076 -3031.8091 0 62100 -3031.8091 -3031.8091 0.0079282706 -0.010721077 -0.0069472976 0.041453187 -3031.8091 0 62146 -3031.8091 -3031.8091 0.017982343 0.083090316 -0.11012061 0.08097732 -3031.8091 0 Loop time of 0.935212 on 1 procs for 493 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 = -3031.80819531 -3031.80906876 -3031.80906876 Force two-norm initial, final = 2.60551 0.000162757 Force max component initial, final = 1.75868 0.000104352 Final line search alpha, max atom move = 1 0.000104352 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70129 | 0.70129 | 0.70129 | 0.0 | 74.99 Neigh | 0.10868 | 0.10868 | 0.10868 | 0.0 | 11.62 Comm | 0.035572 | 0.035572 | 0.035572 | 0.0 | 3.80 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.06 Other | | 0.08893 | | | 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: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 92 Dangerous builds = 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 : 62146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62146 -3031.9347 -3031.9347 -654.34033 1270.3502 -1505.3298 -1728.0414 -3031.9347 0 62200 -3031.9354 -3031.9354 -41.096512 -76.710271 21.859564 -68.438831 -3031.9354 0 62300 -3031.9355 -3031.9355 9.3119352 -4.6768497 23.293055 9.3196001 -3031.9355 0 62400 -3031.9355 -3031.9355 0.51494937 1.274458 0.62462833 -0.35423818 -3031.9355 0 62500 -3031.9355 -3031.9355 -0.024187073 0.01558801 0.10465989 -0.19280912 -3031.9355 0 62600 -3031.9355 -3031.9355 -0.0040643221 -0.0060881567 -0.006237068 0.0001322584 -3031.9355 0 62700 -3031.9355 -3031.9355 -0.00035316578 -0.00064957445 -0.0011095209 0.000699598 -3031.9355 0 62800 -3031.9355 -3031.9355 -1.8742697e-06 -1.3186036e-05 -1.8883119e-05 2.6446346e-05 -3031.9355 0 62806 -3031.9355 -3031.9355 -3.8217877e-07 -1.8541741e-06 -4.1863702e-06 4.894008e-06 -3031.9355 0 Loop time of 1.30184 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 = -3031.93470616 -3031.93547371 -3031.93547371 Force two-norm initial, final = 2.53953 7.16957e-09 Force max component initial, final = 1.63747 4.63754e-09 Final line search alpha, max atom move = 1 4.63754e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94955 | 0.94955 | 0.94955 | 0.0 | 72.94 Neigh | 0.17819 | 0.17819 | 0.17819 | 0.0 | 13.69 Comm | 0.050957 | 0.050957 | 0.050957 | 0.0 | 3.91 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.08 Other | | 0.1219 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 62806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62806 -3032.0507 -3032.0507 -599.50255 1302.6687 -1517.058 -1584.1184 -3032.0507 0 62900 -3032.0514 -3032.0514 5.7720358 11.956519 4.5106339 0.84895451 -3032.0514 0 63000 -3032.0514 -3032.0514 1.801975 1.3499538 -0.85313868 4.9091099 -3032.0514 0 63100 -3032.0514 -3032.0514 -0.65133225 2.0759751 -3.4680958 -0.561876 -3032.0514 0 63200 -3032.0514 -3032.0514 -0.76575837 -1.5499434 -0.1241484 -0.62318335 -3032.0514 0 63300 -3032.0514 -3032.0514 0.011417646 -0.036562404 0.0064477276 0.064367613 -3032.0514 0 63400 -3032.0514 -3032.0514 3.9302698e-05 1.867986e-05 0.00020177181 -0.00010254358 -3032.0514 0 63500 -3032.0514 -3032.0514 -7.9371854e-06 -1.0818608e-05 -6.6264513e-06 -6.3664968e-06 -3032.0514 0 63545 -3032.0514 -3032.0514 -3.3419121e-08 -2.7414083e-08 -6.5301217e-08 -7.5420644e-09 -3032.0514 0 Loop time of 1.37571 on 1 procs for 739 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 = -3032.05071676 -3032.05137313 -3032.05137313 Force two-norm initial, final = 2.46626 9.18862e-11 Force max component initial, final = 1.50105 6.18778e-11 Final line search alpha, max atom move = 1 6.18778e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 75.91 Neigh | 0.14278 | 0.14278 | 0.14278 | 0.0 | 10.38 Comm | 0.052466 | 0.052466 | 0.052466 | 0.0 | 3.81 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.07 Other | | 0.135 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 63545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63545 -3032.155 -3032.155 -538.39406 1334.0242 -1525.6514 -1423.5549 -3032.155 0 63600 -3032.1555 -3032.1555 -179.13242 -164.4646 -286.55359 -86.379064 -3032.1555 0 63700 -3032.1555 -3032.1555 -0.38347021 -4.5640197 3.6385243 -0.22491527 -3032.1555 0 63800 -3032.1555 -3032.1555 -1.5067856 2.9254073 -3.60035 -3.8454141 -3032.1555 0 63900 -3032.1555 -3032.1555 0.077953515 -0.10801892 0.26005771 0.081821759 -3032.1555 0 64000 -3032.1555 -3032.1555 0.020354531 -0.0020454703 -0.0039577542 0.067066818 -3032.1555 0 64100 -3032.1555 -3032.1555 0.0020026382 0.0023060355 0.002454831 0.001247048 -3032.1555 0 64118 -3032.1555 -3032.1555 7.6434368e-06 6.9575884e-05 -1.7416951e-05 -2.9228622e-05 -3032.1555 0 Loop time of 1.04026 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.15498907 -3032.15553238 -3032.15553238 Force two-norm initial, final = 2.38759 5.00043e-07 Force max component initial, final = 1.44562 1.02231e-07 Final line search alpha, max atom move = 1 1.02231e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80771 | 0.80771 | 0.80771 | 0.0 | 77.65 Neigh | 0.088351 | 0.088351 | 0.088351 | 0.0 | 8.49 Comm | 0.040256 | 0.040256 | 0.040256 | 0.0 | 3.87 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.09 Other | | 0.1029 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 78 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 : 64118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64118 -3032.2463 -3032.2463 -470.983 1364.0996 -1530.8157 -1246.2328 -3032.2463 0 64200 -3032.2467 -3032.2467 11.342486 5.1744165 25.24651 3.6065311 -3032.2467 0 64300 -3032.2467 -3032.2467 -0.26410137 -0.83535311 0.5611155 -0.51806651 -3032.2467 0 64400 -3032.2467 -3032.2467 -0.47717826 0.054703236 0.085131701 -1.5713697 -3032.2467 0 64500 -3032.2467 -3032.2467 -1.5511187 -0.27788579 -0.50025182 -3.8752186 -3032.2467 0 64600 -3032.2467 -3032.2467 0.059894502 -0.014940459 -0.21755052 0.41217448 -3032.2467 0 64700 -3032.2467 -3032.2467 -0.21901671 -0.18408299 -0.41369349 -0.059273646 -3032.2467 0 64800 -3032.2467 -3032.2467 0.070572864 0.0739948 0.045090179 0.092633614 -3032.2467 0 64900 -3032.2467 -3032.2467 -4.9515433e-05 -0.00055455584 0.0005102308 -0.00010422127 -3032.2467 0 65000 -3032.2467 -3032.2467 -5.3704982e-06 -4.0981464e-06 -6.4585477e-06 -5.5548006e-06 -3032.2467 0 65089 -3032.2467 -3032.2467 5.3949858e-08 9.0043946e-08 6.6458819e-09 6.5159747e-08 -3032.2467 0 Loop time of 1.73555 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.24627553 -3032.24670753 -3032.24670753 Force two-norm initial, final = 2.30594 1.25237e-10 Force max component initial, final = 1.45048 8.53131e-11 Final line search alpha, max atom move = 1 8.53131e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 79.12 Neigh | 0.11978 | 0.11978 | 0.11978 | 0.0 | 6.90 Comm | 0.065175 | 0.065175 | 0.065175 | 0.0 | 3.76 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.08 Other | | 0.1758 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 94 Dangerous builds = 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 : 65089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65089 -3032.3233 -3032.3233 -397.28114 1392.6403 -1532.3824 -1052.1013 -3032.3233 0 65100 -3032.3236 -3032.3236 237.34569 -81.035066 643.90226 149.16987 -3032.3236 0 65200 -3032.3237 -3032.3237 27.042141 4.2251087 30.625338 46.275977 -3032.3237 0 65300 -3032.3237 -3032.3237 1.6648692 3.7651345 0.025942304 1.2035308 -3032.3237 0 65400 -3032.3237 -3032.3237 -1.3470023 -4.5087487 -0.96932514 1.437067 -3032.3237 0 65500 -3032.3237 -3032.3237 -0.13241538 -0.29088591 -0.10532938 -0.0010308322 -3032.3237 0 65600 -3032.3237 -3032.3237 -0.00049907164 -0.00056587789 0.027501399 -0.028432736 -3032.3237 0 65700 -3032.3237 -3032.3237 0.043860621 -0.0063211409 0.0188925 0.11901051 -3032.3237 0 65800 -3032.3237 -3032.3237 0.00053551818 0.00010095076 -0.00087208633 0.0023776901 -3032.3237 0 65900 -3032.3237 -3032.3237 0.00017414884 -0.00070777827 -0.0012344402 0.002464665 -3032.3237 0 66000 -3032.3237 -3032.3237 -2.0325071e-07 -2.6089759e-07 -5.8701982e-08 -2.9015257e-07 -3032.3237 0 66092 -3032.3237 -3032.3237 -5.0056295e-08 -1.0560203e-07 -1.6736146e-07 1.2279461e-07 -3032.3237 0 Loop time of 1.80179 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.32333181 -3032.32365852 -3032.32365852 Force two-norm initial, final = 2.22464 2.35199e-10 Force max component initial, final = 1.45194 1.5858e-10 Final line search alpha, max atom move = 1 1.5858e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4188 | 1.4188 | 1.4188 | 0.0 | 78.75 Neigh | 0.13015 | 0.13015 | 0.13015 | 0.0 | 7.22 Comm | 0.068455 | 0.068455 | 0.068455 | 0.0 | 3.80 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.08 Other | | 0.1826 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 108 Dangerous builds = 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 : 66092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66092 -3032.3849 -3032.3849 -317.37024 1419.3746 -1530.2053 -841.28 -3032.3849 0 66100 -3032.3851 -3032.3851 -28.634922 -61.95031 -28.60174 4.6472853 -3032.3851 0 66200 -3032.3852 -3032.3852 -3.1110291 4.7370721 -11.630039 -2.4401204 -3032.3852 0 66300 -3032.3852 -3032.3852 0.74659407 1.0325866 0.57278333 0.63441233 -3032.3852 0 66400 -3032.3852 -3032.3852 -0.17488611 0.27320223 -0.07253644 -0.72532412 -3032.3852 0 66500 -3032.3852 -3032.3852 -0.00018544875 -0.021642229 0.010822219 0.010263665 -3032.3852 0 66600 -3032.3852 -3032.3852 -0.0062107533 -0.022057948 0.02760631 -0.024180621 -3032.3852 0 66700 -3032.3852 -3032.3852 -0.0002895285 -0.00038112405 -0.00019433725 -0.0002931242 -3032.3852 0 66800 -3032.3852 -3032.3852 -1.2368383e-07 3.6649096e-06 8.8318841e-08 -4.1242799e-06 -3032.3852 0 66900 -3032.3852 -3032.3852 -4.6477735e-07 -4.2030676e-06 4.7654942e-07 2.3321861e-06 -3032.3852 0 66924 -3032.3852 -3032.3852 -9.6395456e-08 -6.5593211e-08 -1.3523319e-07 -8.8359967e-08 -3032.3852 0 Loop time of 1.4776 on 1 procs for 832 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 = -3032.38493171 -3032.38516396 -3032.38516396 Force two-norm initial, final = 2.148 2.1078e-10 Force max component initial, final = 1.44985 1.28136e-10 Final line search alpha, max atom move = 1 1.28136e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 80.98 Neigh | 0.069615 | 0.069615 | 0.069615 | 0.0 | 4.71 Comm | 0.055085 | 0.055085 | 0.055085 | 0.0 | 3.73 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.09 Other | | 0.1548 | | | 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 56 Dangerous builds = 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 : 66924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66924 -3032.4299 -3032.4299 -231.40934 1444.016 -1524.166 -614.07808 -3032.4299 0 67000 -3032.43 -3032.43 -3.8189152 -0.79347552 1.9434725 -12.606743 -3032.43 0 67100 -3032.43 -3032.43 -2.920446 -1.2463099 -2.1292135 -5.3858146 -3032.43 0 67200 -3032.43 -3032.43 0.24812441 2.4427684 0.092152885 -1.7905481 -3032.43 0 67300 -3032.43 -3032.43 -0.09302873 1.9827595 0.14752315 -2.4093689 -3032.43 0 67400 -3032.43 -3032.43 -0.012322117 -0.0088723629 -0.014483752 -0.013610235 -3032.43 0 67500 -3032.43 -3032.43 -0.00035738953 -0.0017017176 0.0016247049 -0.00099515598 -3032.43 0 67600 -3032.43 -3032.43 -3.8964865e-06 -2.1417557e-05 -2.1756102e-06 1.1903708e-05 -3032.43 0 67700 -3032.43 -3032.43 3.3236819e-06 6.6122114e-06 3.8537665e-06 -4.9493214e-07 -3032.43 0 67719 -3032.43 -3032.43 -1.5867659e-07 1.0617293e-06 -7.6069486e-07 -7.7706424e-07 -3032.43 0 Loop time of 1.44952 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.42988355 -3032.43003735 -3032.43003735 Force two-norm initial, final = 2.08136 1.49349e-09 Force max component initial, final = 1.44411 1.00591e-09 Final line search alpha, max atom move = 1 1.00591e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 77.63 Neigh | 0.12412 | 0.12412 | 0.12412 | 0.0 | 8.56 Comm | 0.05516 | 0.05516 | 0.05516 | 0.0 | 3.81 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.08 Other | | 0.1436 | | | 9.90 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 = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67719 -3032.457 -3032.457 -139.64077 1466.2672 -1514.1787 -371.01084 -3032.457 0 67800 -3032.4571 -3032.4571 7.3131012 30.22215 -31.002109 22.719263 -3032.4571 0 67900 -3032.4571 -3032.4571 -1.6683899 1.0212034 -2.6558451 -3.370528 -3032.4571 0 67921 -3032.4571 -3032.4571 0.072596453 0.36022802 0.71491842 -0.85735707 -3032.4571 0 Loop time of 0.429755 on 1 procs for 202 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 = -3032.45704764 -3032.4571445 -3032.4571445 Force two-norm initial, final = 2.031 0.00120931 Force max component initial, final = 1.43464 0.000812321 Final line search alpha, max atom move = 1 0.000812321 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2988 | 0.2988 | 0.2988 | 0.0 | 69.53 Neigh | 0.074207 | 0.074207 | 0.074207 | 0.0 | 17.27 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 3.97 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.08 Other | | 0.03929 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67921 -3032.4654 -3032.4654 -42.3222 1486.194 -1499.4898 -113.67088 -3032.4654 0 68000 -3032.4654 -3032.4654 -3.0619413 -5.314288 -3.8168367 -0.054699068 -3032.4654 0 68100 -3032.4654 -3032.4654 0.41493798 -0.97330676 1.2707098 0.94741088 -3032.4654 0 68200 -3032.4654 -3032.4654 0.034808822 -0.37510695 0.38241004 0.097123379 -3032.4654 0 68274 -3032.4654 -3032.4654 0.35755417 -0.74424782 0.98767369 0.82923664 -3032.4654 0 Loop time of 0.641788 on 1 procs for 353 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 = -3032.46535472 -3032.46542173 -3032.46542173 Force two-norm initial, final = 2.00351 0.00141865 Force max component initial, final = 1.42071 0.000935826 Final line search alpha, max atom move = 1 0.000935826 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53344 | 0.53344 | 0.53344 | 0.0 | 83.12 Neigh | 0.013902 | 0.013902 | 0.013902 | 0.0 | 2.17 Comm | 0.023337 | 0.023337 | 0.023337 | 0.0 | 3.64 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.08 Other | | 0.0705 | | | 10.99 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 = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68274 -3032.4556 -3032.4556 50.973838 -1486.2289 1503.8581 135.29231 -3032.4556 0 68300 -3032.4557 -3032.4557 -26.020518 -36.498469 -15.97905 -25.584035 -3032.4557 0 68378 -3032.4557 -3032.4557 -0.045997706 -0.12637833 -0.21488189 0.20326711 -3032.4557 0 Loop time of 0.422977 on 1 procs for 104 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 = -3032.45563685 -3032.45570522 -3032.45570522 Force two-norm initial, final = 2.00779 0.00072048 Force max component initial, final = 1.42485 0.000203584 Final line search alpha, max atom move = 1 0.000203584 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2727 | 0.2727 | 0.2727 | 0.0 | 64.47 Neigh | 0.098756 | 0.098756 | 0.098756 | 0.0 | 23.35 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 5.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.04 Other | | 0.02622 | | | 6.20 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 = 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 : 68378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68378 -3032.4271 -3032.4271 147.70118 -1468.3047 1519.0254 392.38286 -3032.4271 0 68400 -3032.4272 -3032.4272 -62.230891 16.165257 -39.548763 -163.30917 -3032.4272 0 68500 -3032.4272 -3032.4272 3.4286296 3.9769582 5.6738384 0.63509201 -3032.4272 0 68600 -3032.4273 -3032.4273 0.00091467781 -0.00067067464 0.0047093896 -0.0012946815 -3032.4273 0 68700 -3032.4273 -3032.4273 -6.2981708e-07 -1.0893403e-06 -4.4540894e-07 -3.5470194e-07 -3032.4273 0 68720 -3032.4273 -3032.4273 -1.9926484e-06 -3.1438571e-06 -2.8024769e-06 -3.1611241e-08 -3032.4273 0 Loop time of 0.647466 on 1 procs for 342 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 = -3032.42714926 -3032.42725016 -3032.42725016 Force two-norm initial, final = 2.03952 4.0253e-09 Force max component initial, final = 1.43922 2.97885e-09 Final line search alpha, max atom move = 1 2.97885e-09 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48479 | 0.48479 | 0.48479 | 0.0 | 74.88 Neigh | 0.087282 | 0.087282 | 0.087282 | 0.0 | 13.48 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 3.46 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.07 Other | | 0.05242 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 64 Dangerous builds = 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 : 68720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68720 -3032.381 -3032.381 239.62951 -1447.9365 1531.4661 635.35895 -3032.381 0 68800 -3032.3811 -3032.3811 1.7118822 -0.2348293 0.68869522 4.6817805 -3032.3811 0 68900 -3032.3811 -3032.3811 -0.59428343 -1.0631677 -0.64929625 -0.070386357 -3032.3811 0 68906 -3032.3811 -3032.3811 0.68871072 1.812215 -0.22325424 0.47717142 -3032.3811 0 Loop time of 0.345522 on 1 procs for 186 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.38096624 -3032.3811259 -3032.3811259 Force two-norm initial, final = 2.09491 0.00199267 Force max component initial, final = 1.45102 0.00171711 Final line search alpha, max atom move = 1 0.00171711 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2317 | 0.2317 | 0.2317 | 0.0 | 67.06 Neigh | 0.071932 | 0.071932 | 0.071932 | 0.0 | 20.82 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 4.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.07 Other | | 0.02716 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68906 -3032.3182 -3032.3182 326.58068 -1423.2971 1539.4026 863.63656 -3032.3182 0 69000 -3032.3185 -3032.3185 9.9751796 11.816473 9.1591439 8.9499214 -3032.3185 0 69100 -3032.3185 -3032.3185 3.1059101 2.0694927 3.2738701 3.9743676 -3032.3185 0 69182 -3032.3185 -3032.3185 0.28305372 -0.37993718 0.71100495 0.5180934 -3032.3185 0 Loop time of 0.524752 on 1 procs for 276 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 = -3032.31823059 -3032.31847082 -3032.31847082 Force two-norm initial, final = 2.16497 0.000984042 Force max component initial, final = 1.45855 0.000673642 Final line search alpha, max atom move = 1 0.000673642 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40576 | 0.40576 | 0.40576 | 0.0 | 77.32 Neigh | 0.056683 | 0.056683 | 0.056683 | 0.0 | 10.80 Comm | 0.01851 | 0.01851 | 0.01851 | 0.0 | 3.53 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.07 Other | | 0.04337 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69182 -3032.2401 -3032.2401 406.52297 -1400.3222 1544.4422 1075.4489 -3032.2401 0 69200 -3032.2404 -3032.2404 39.956275 -28.81766 -287.45949 436.14597 -3032.2404 0 69300 -3032.2405 -3032.2405 -4.918208 -2.4145192 -12.843113 0.50300839 -3032.2405 0 69400 -3032.2405 -3032.2405 -0.024072 -0.080281189 -0.14662872 0.15469391 -3032.2405 0 69500 -3032.2405 -3032.2405 0.020661394 0.015804881 -0.010560771 0.056740073 -3032.2405 0 69600 -3032.2405 -3032.2405 -2.4955352e-05 5.732701e-05 -0.00020183703 6.9643964e-05 -3032.2405 0 69700 -3032.2405 -3032.2405 2.1411494e-08 2.7224049e-07 -2.7831928e-07 7.0313271e-08 -3032.2405 0 69751 -3032.2405 -3032.2405 -1.817137e-08 9.6339434e-09 -4.9831348e-08 -1.4316706e-08 -3032.2405 0 Loop time of 1.08476 on 1 procs for 569 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 = -3032.24013848 -3032.24047416 -3032.24047416 Force two-norm initial, final = 2.24741 7.86829e-11 Force max component initial, final = 1.46334 4.72135e-11 Final line search alpha, max atom move = 1 4.72135e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84397 | 0.84397 | 0.84397 | 0.0 | 77.80 Neigh | 0.077811 | 0.077811 | 0.077811 | 0.0 | 7.17 Comm | 0.034013 | 0.034013 | 0.034013 | 0.0 | 3.14 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.06 Other | | 0.1281 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69751 -3032.1479 -3032.1479 480.48011 -1372.7713 1543.9347 1270.2769 -3032.1479 0 69800 -3032.1483 -3032.1483 45.110478 104.74931 -14.894633 45.47676 -3032.1483 0 69900 -3032.1484 -3032.1484 -0.69497782 -3.2116285 0.17905071 0.94764434 -3032.1484 0 70000 -3032.1484 -3032.1484 0.12252212 -0.036755764 0.13292308 0.27139904 -3032.1484 0 70100 -3032.1484 -3032.1484 0.17571594 0.12112115 0.15420431 0.25182238 -3032.1484 0 70200 -3032.1484 -3032.1484 -1.5869585e-05 -0.00019141007 4.5006691e-05 9.8794624e-05 -3032.1484 0 70300 -3032.1484 -3032.1484 -1.4008279e-06 -1.7779126e-06 -1.3004086e-06 -1.1241626e-06 -3032.1484 0 70340 -3032.1484 -3032.1484 -1.5711012e-07 -1.5603489e-07 -7.4561464e-08 -2.4073401e-07 -3032.1484 0 Loop time of 1.1047 on 1 procs for 589 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3032.1479159 -3032.14835872 -3032.14835872 Force two-norm initial, final = 2.33134 2.89702e-10 Force max component initial, final = 1.46289 2.28095e-10 Final line search alpha, max atom move = 1 2.28095e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85807 | 0.85807 | 0.85807 | 0.0 | 77.67 Neigh | 0.087452 | 0.087452 | 0.087452 | 0.0 | 7.92 Comm | 0.0514 | 0.0514 | 0.0514 | 0.0 | 4.65 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.07 Other | | 0.1068 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 80 Dangerous builds = 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 : 70340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70340 -3032.0428 -3032.0428 548.48349 -1343.8391 1540.3323 1448.9573 -3032.0428 0 70400 -3032.0433 -3032.0433 -22.020208 -34.849659 -69.983325 38.77236 -3032.0433 0 70500 -3032.0434 -3032.0434 1.7739652 1.0951883 2.4725657 1.7541415 -3032.0434 0 70600 -3032.0434 -3032.0434 0.21341876 0.40685588 0.2506482 -0.017247812 -3032.0434 0 70700 -3032.0434 -3032.0434 -0.001676693 -0.0021303265 -0.0022859589 -0.00061379361 -3032.0434 0 70800 -3032.0434 -3032.0434 -4.421286e-06 -5.2127476e-06 -1.845936e-06 -6.2051744e-06 -3032.0434 0 70900 -3032.0434 -3032.0434 4.256171e-07 5.1953065e-07 4.2427973e-07 3.3304091e-07 -3032.0434 0 70907 -3032.0434 -3032.0434 7.7167618e-08 1.4225521e-07 2.2961921e-08 6.6285719e-08 -3032.0434 0 Loop time of 1.38143 on 1 procs for 567 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 = -3032.04280943 -3032.04336479 -3032.04336479 Force two-norm initial, final = 2.41605 1.56901e-10 Force max component initial, final = 1.4595 1.34799e-10 Final line search alpha, max atom move = 1 1.34799e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 75.42 Neigh | 0.11645 | 0.11645 | 0.11645 | 0.0 | 8.43 Comm | 0.08016 | 0.08016 | 0.08016 | 0.0 | 5.80 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.142 | | | 10.28 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 = 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 : 70907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70907 -3031.9261 -3031.9261 610.20428 -1313.4165 1533.093 1610.9363 -3031.9261 0 71000 -3031.9267 -3031.9267 30.608985 21.000981 44.321647 26.504328 -3031.9267 0 71100 -3031.9267 -3031.9267 0.43352121 0.44972951 0.26027812 0.590556 -3031.9267 0 71200 -3031.9267 -3031.9267 0.028116979 -0.13938266 0.10968869 0.11404491 -3031.9267 0 71300 -3031.9267 -3031.9267 0.0012966136 -0.010892876 0.01277718 0.0020055374 -3031.9267 0 71400 -3031.9267 -3031.9267 7.4737167e-06 1.9529841e-05 -3.6697319e-06 6.5610406e-06 -3031.9267 0 71466 -3031.9267 -3031.9267 1.2148384e-08 -3.6768907e-09 1.069411e-07 -6.6819055e-08 -3031.9267 0 Loop time of 1.17093 on 1 procs for 559 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 = -3031.92606598 -3031.92673545 -3031.92673545 Force two-norm initial, final = 2.49741 2.22271e-10 Force max component initial, final = 1.52643 1.0133e-10 Final line search alpha, max atom move = 1 1.0133e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88214 | 0.88214 | 0.88214 | 0.0 | 75.34 Neigh | 0.14055 | 0.14055 | 0.14055 | 0.0 | 12.00 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 3.15 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.07 Other | | 0.1105 | | | 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: 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 = 85 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 : 71466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71466 -3031.7989 -3031.7989 665.6614 -1281.7488 1522.3981 1756.3349 -3031.7989 0 71500 -3031.7997 -3031.7997 -333.33544 -226.69246 -614.00979 -159.30407 -3031.7997 0 71600 -3031.7997 -3031.7997 1.5566193 2.0916261 2.0017833 0.57644853 -3031.7997 0 71700 -3031.7997 -3031.7997 -0.24870557 -1.3118818 0.78311382 -0.21734872 -3031.7997 0 71800 -3031.7997 -3031.7997 0.12972909 -0.41323023 0.81953522 -0.017117714 -3031.7997 0 71808 -3031.7997 -3031.7997 -0.098560411 0.82241343 -0.18912155 -0.92897312 -3031.7997 0 Loop time of 0.6721 on 1 procs for 342 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 = -3031.79892214 -3031.79970351 -3031.79970351 Force two-norm initial, final = 2.57296 0.00135785 Force max component initial, final = 1.66424 0.000880255 Final line search alpha, max atom move = 1 0.000880255 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49753 | 0.49753 | 0.49753 | 0.0 | 74.03 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 14.96 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 3.53 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.05 Other | | 0.04987 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71808 -3031.6626 -3031.6626 714.84821 -1248.2683 1508.2904 1884.5225 -3031.6626 0 71900 -3031.6635 -3031.6635 89.0663 40.685436 108.36116 118.1523 -3031.6635 0 72000 -3031.6635 -3031.6635 -1.0104582 4.1732786 -2.8104454 -4.3942077 -3031.6635 0 72100 -3031.6635 -3031.6635 -0.54696148 -1.2625058 0.14476706 -0.52314574 -3031.6635 0 72200 -3031.6635 -3031.6635 0.059659171 0.031392266 0.093488652 0.054096594 -3031.6635 0 72300 -3031.6635 -3031.6635 -5.3025597e-05 -8.0457872e-05 -7.1413113e-05 -7.2058048e-06 -3031.6635 0 72400 -3031.6635 -3031.6635 -3.4515163e-08 2.811424e-07 -1.4788003e-07 -2.3680786e-07 -3031.6635 0 72420 -3031.6635 -3031.6635 -6.0470726e-08 -6.1446551e-08 -3.8296475e-08 -8.1669153e-08 -3031.6635 0 Loop time of 1.46399 on 1 procs for 612 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 = -3031.66258938 -3031.66348042 -3031.66348042 Force two-norm initial, final = 2.64 1.53493e-10 Force max component initial, final = 1.78575 7.73881e-11 Final line search alpha, max atom move = 1 7.73881e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 68.64 Neigh | 0.24925 | 0.24925 | 0.24925 | 0.0 | 17.03 Comm | 0.085692 | 0.085692 | 0.085692 | 0.0 | 5.85 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1231 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 106 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 : 72420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72420 -3031.5183 -3031.5183 758.1449 -1215.5649 1491.4423 1998.5573 -3031.5183 0 72500 -3031.5192 -3031.5192 -26.86204 3.8254429 41.898356 -126.30992 -3031.5192 0 72600 -3031.5192 -3031.5192 1.6177408 5.9770257 -0.77564399 -0.34815933 -3031.5192 0 72700 -3031.5192 -3031.5192 -0.57043883 1.6085102 -3.2082761 -0.11155061 -3031.5192 0 72800 -3031.5192 -3031.5192 0.043000691 0.084072555 0.025114411 0.019815107 -3031.5192 0 72900 -3031.5192 -3031.5192 -0.0016695685 -0.0021741607 3.173997e-05 -0.0028662847 -3031.5192 0 73000 -3031.5192 -3031.5192 -1.4237364e-09 -4.1070782e-07 -1.2736224e-06 1.680059e-06 -3031.5192 0 73047 -3031.5192 -3031.5192 1.2171171e-07 4.0829191e-09 1.274431e-07 2.336091e-07 -3031.5192 0 Loop time of 1.21473 on 1 procs for 627 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 = -3031.51825961 -3031.51924647 -3031.51924647 Force two-norm initial, final = 2.70013 2.72952e-10 Force max component initial, final = 1.89386 2.2137e-10 Final line search alpha, max atom move = 1 2.2137e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9642 | 0.9642 | 0.9642 | 0.0 | 79.38 Neigh | 0.11017 | 0.11017 | 0.11017 | 0.0 | 9.07 Comm | 0.041005 | 0.041005 | 0.041005 | 0.0 | 3.38 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.09836 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 73047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73047 -3031.3672 -3031.3672 847.02131 -1060.4563 1497.5074 2104.0128 -3031.3672 0 73100 -3031.3682 -3031.3682 109.24605 141.23741 205.94744 -19.446697 -3031.3682 0 73200 -3031.3682 -3031.3682 -10.00811 -3.6710561 -6.1169043 -20.236368 -3031.3682 0 73300 -3031.3682 -3031.3682 -1.2503781 -0.5820621 -1.7054178 -1.4636543 -3031.3682 0 73382 -3031.3682 -3031.3682 -0.44867332 -0.34921377 -0.58190804 -0.41489814 -3031.3682 0 Loop time of 0.66933 on 1 procs for 335 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.36716037 -3031.36824045 -3031.36824045 Force two-norm initial, final = 2.72382 0.000983539 Force max component initial, final = 1.99385 0.000551444 Final line search alpha, max atom move = 1 0.000551444 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4671 | 0.4671 | 0.4671 | 0.0 | 69.79 Neigh | 0.12256 | 0.12256 | 0.12256 | 0.0 | 18.31 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 3.75 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.06 Other | | 0.05408 | | | 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: 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 = 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 : 73382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73382 -3031.2104 -3031.2104 826.21957 -1148.0684 1448.2285 2178.4987 -3031.2104 0 73400 -3031.2114 -3031.2114 40.0661 549.66693 -167.84075 -261.62788 -3031.2114 0 73500 -3031.2116 -3031.2116 -14.706673 -52.558102 -19.841255 28.279336 -3031.2116 0 73600 -3031.2116 -3031.2116 4.4239394 1.4029979 4.3507941 7.5180262 -3031.2116 0 73700 -3031.2116 -3031.2116 0.109557 0.13746497 0.11226061 0.078945409 -3031.2116 0 73800 -3031.2116 -3031.2116 0.00063544782 0.00064131167 0.00091370862 0.00035132315 -3031.2116 0 73823 -3031.2116 -3031.2116 0.00061916961 4.7688284e-05 0.00058454002 0.0012252805 -3031.2116 0 Loop time of 0.784838 on 1 procs for 441 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 = -3031.21041656 -3031.21157252 -3031.21157252 Force two-norm initial, final = 2.78912 1.29016e-06 Force max component initial, final = 2.06451 1.16116e-06 Final line search alpha, max atom move = 1 1.16116e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5624 | 0.5624 | 0.5624 | 0.0 | 71.66 Neigh | 0.12616 | 0.12616 | 0.12616 | 0.0 | 16.08 Comm | 0.029245 | 0.029245 | 0.029245 | 0.0 | 3.73 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.06 Other | | 0.06646 | | | 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 124 Dangerous builds = 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 : 73823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73823 -3031.0491 -3031.0491 904.28437 -1030.5812 1426.8087 2316.6256 -3031.0491 0 73900 -3031.0503 -3031.0503 -12.430801 -16.624098 -16.147401 -4.5209036 -3031.0503 0 74000 -3031.0503 -3031.0503 -2.0154887 -2.8805235 -1.3263587 -1.8395839 -3031.0503 0 74100 -3031.0503 -3031.0503 -0.028325365 -0.021049872 -0.02529014 -0.038636082 -3031.0503 0 74200 -3031.0503 -3031.0503 -0.00038709978 0.0036675239 -0.0037924607 -0.0010363626 -3031.0503 0 74300 -3031.0503 -3031.0503 -8.4951797e-07 6.0231476e-06 2.2481649e-06 -1.0819866e-05 -3031.0503 0 74375 -3031.0503 -3031.0503 5.9260367e-08 -1.2045112e-08 1.403178e-07 4.9508409e-08 -3031.0503 0 Loop time of 0.977669 on 1 procs for 552 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 = -3031.04910225 -3031.05034456 -3031.05034456 Force two-norm initial, final = 2.84334 1.53135e-10 Force max component initial, final = 2.19548 1.32981e-10 Final line search alpha, max atom move = 1 1.32981e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73193 | 0.73193 | 0.73193 | 0.0 | 74.86 Neigh | 0.12477 | 0.12477 | 0.12477 | 0.0 | 12.76 Comm | 0.036318 | 0.036318 | 0.036318 | 0.0 | 3.71 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.07 Other | | 0.08381 | | | 8.57 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: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 116 Dangerous builds = 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 : 74375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74375 -3030.8841 -3030.8841 873.35545 -1077.9436 1396.6445 2301.3654 -3030.8841 0 74400 -3030.8853 -3030.8853 -137.76424 112.08641 39.550199 -564.92932 -3030.8853 0 74500 -3030.8854 -3030.8854 -19.154692 -9.9917906 -29.539214 -17.93307 -3030.8854 0 74600 -3030.8854 -3030.8854 -0.8712059 2.5078285 -1.6947228 -3.4267235 -3030.8854 0 74700 -3030.8854 -3030.8854 0.0083653319 0.03189074 0.041793741 -0.048588485 -3030.8854 0 74800 -3030.8854 -3030.8854 -2.7290752e-06 -5.0456777e-06 -1.4206523e-06 -1.7208957e-06 -3030.8854 0 74818 -3030.8854 -3030.8854 2.3249281e-05 3.009554e-05 1.8583878e-05 2.1068427e-05 -3030.8854 0 Loop time of 0.761037 on 1 procs for 443 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 = -3030.88413488 -3030.8854067 -3030.8854067 Force two-norm initial, final = 2.83767 3.91626e-08 Force max component initial, final = 2.18109 2.85246e-08 Final line search alpha, max atom move = 1 2.85246e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53366 | 0.53366 | 0.53366 | 0.0 | 70.12 Neigh | 0.13659 | 0.13659 | 0.13659 | 0.0 | 17.95 Comm | 0.03015 | 0.03015 | 0.03015 | 0.0 | 3.96 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.07 Other | | 0.06002 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 74818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74818 -3030.7164 -3030.7164 889.39358 -1042.7979 1367.6295 2343.3492 -3030.7164 0 74900 -3030.7176 -3030.7176 32.274929 45.354972 45.67952 5.7902941 -3030.7176 0 75000 -3030.7177 -3030.7177 -0.96435552 -6.9267959 -3.8031039 7.8368332 -3030.7177 0 75100 -3030.7177 -3030.7177 0.049462168 -0.37203044 -0.0083467179 0.52876366 -3030.7177 0 75200 -3030.7177 -3030.7177 -0.001900103 0.0070467646 0.00048301039 -0.013230084 -3030.7177 0 75276 -3030.7177 -3030.7177 -2.171796e-05 -1.1980661e-05 -1.1688778e-05 -4.1484442e-05 -3030.7177 0 Loop time of 0.777464 on 1 procs for 458 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 = -3030.71636176 -3030.71767365 -3030.71767365 Force two-norm initial, final = 2.84715 7.03818e-08 Force max component initial, final = 2.22096 3.93174e-08 Final line search alpha, max atom move = 1 3.93174e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55879 | 0.55879 | 0.55879 | 0.0 | 71.87 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 15.91 Comm | 0.030406 | 0.030406 | 0.030406 | 0.0 | 3.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.0639 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75276 -3030.5468 -3030.5468 952.35761 -956.03765 1408.8858 2404.2247 -3030.5468 0 75300 -3030.548 -3030.548 -54.137398 -29.838184 -69.147309 -63.426701 -3030.548 0 75400 -3030.5481 -3030.5481 17.384005 4.4863496 -15.465876 63.13154 -3030.5481 0 75500 -3030.5481 -3030.5481 -0.031865451 -0.075738677 0.013805453 -0.03366313 -3030.5481 0 75600 -3030.5481 -3030.5481 -0.0043815903 -0.0023062534 -0.0034798039 -0.0073587135 -3030.5481 0 75700 -3030.5481 -3030.5481 -1.6334736e-05 -2.0005234e-05 -1.3590025e-05 -1.5408949e-05 -3030.5481 0 75800 -3030.5481 -3030.5481 3.0589579e-08 5.7490429e-08 7.2822721e-08 -3.8544412e-08 -3030.5481 0 75809 -3030.5481 -3030.5481 1.6096831e-08 -2.7122291e-08 -1.087463e-07 1.8415909e-07 -3030.5481 0 Loop time of 0.84688 on 1 procs for 533 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 = -3030.54675692 -3030.54811404 -3030.54811404 Force two-norm initial, final = 2.886 2.17364e-10 Force max component initial, final = 2.27873 1.74545e-10 Final line search alpha, max atom move = 1 1.74545e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65213 | 0.65213 | 0.65213 | 0.0 | 77.00 Neigh | 0.088146 | 0.088146 | 0.088146 | 0.0 | 10.41 Comm | 0.031964 | 0.031964 | 0.031964 | 0.0 | 3.77 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.08 Other | | 0.07377 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75809 -3030.3762 -3030.3762 907.36063 -972.64979 1303.7671 2390.9646 -3030.3762 0 75900 -3030.3775 -3030.3775 223.5182 339.1356 231.69879 99.720215 -3030.3775 0 76000 -3030.3775 -3030.3775 -2.0333451 -1.7394201 -8.3022322 3.9416172 -3030.3775 0 76100 -3030.3775 -3030.3775 0.0847742 -0.02241165 0.18128883 0.095445422 -3030.3775 0 76178 -3030.3775 -3030.3775 -0.00076609484 0.01503189 -0.016944409 -0.00038576595 -3030.3775 0 Loop time of 0.672686 on 1 procs for 369 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 = -3030.37617992 -3030.37754853 -3030.37754853 Force two-norm initial, final = 2.83696 3.04454e-05 Force max component initial, final = 2.26625 1.60609e-05 Final line search alpha, max atom move = 1 1.60609e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48483 | 0.48483 | 0.48483 | 0.0 | 72.07 Neigh | 0.10631 | 0.10631 | 0.10631 | 0.0 | 15.80 Comm | 0.02636 | 0.02636 | 0.02636 | 0.0 | 3.92 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.07 Other | | 0.05463 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 76178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76178 -3030.2054 -3030.2054 909.83132 -937.64315 1269.4374 2397.6997 -3030.2054 0 76200 -3030.2066 -3030.2066 -406.93122 -827.5316 -586.38986 193.12779 -3030.2066 0 76300 -3030.2068 -3030.2068 5.468246 28.652335 -13.096322 0.84872532 -3030.2068 0 76400 -3030.2068 -3030.2068 -1.2942398 -0.28333657 -0.67510756 -2.9242752 -3030.2068 0 76500 -3030.2068 -3030.2068 -0.048849393 0.011341038 -0.039814958 -0.11807426 -3030.2068 0 76600 -3030.2068 -3030.2068 -0.0001247654 -0.00040117846 0.00012394306 -9.7060798e-05 -3030.2068 0 76700 -3030.2068 -3030.2068 -9.0291973e-08 -5.2773862e-08 -3.7705073e-08 -1.8039698e-07 -3030.2068 0 76739 -3030.2068 -3030.2068 3.9479626e-08 -5.8591754e-08 -2.7020042e-08 2.0405067e-07 -3030.2068 0 Loop time of 0.923897 on 1 procs for 561 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.20543874 -3030.20679563 -3030.20679563 Force two-norm initial, final = 2.81786 2.1726e-10 Force max component initial, final = 2.27272 1.93413e-10 Final line search alpha, max atom move = 1 1.93413e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70414 | 0.70414 | 0.70414 | 0.0 | 76.21 Neigh | 0.10127 | 0.10127 | 0.10127 | 0.0 | 10.96 Comm | 0.03562 | 0.03562 | 0.03562 | 0.0 | 3.86 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.08 Other | | 0.08195 | | | 8.87 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: 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 = 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 : 76739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76739 -3030.0351 -3030.0351 960.5421 -875.02488 1237.2887 2519.3624 -3030.0351 0 76800 -3030.0364 -3030.0364 -117.07947 -37.724769 -363.59801 50.084378 -3030.0364 0 76900 -3030.0365 -3030.0365 13.113444 9.9050303 8.1014411 21.333859 -3030.0365 0 77000 -3030.0365 -3030.0365 0.35328102 -0.80184102 0.97395613 0.88772795 -3030.0365 0 77100 -3030.0365 -3030.0365 0.00084578254 0.0090987348 0.007307271 -0.013868658 -3030.0365 0 77200 -3030.0365 -3030.0365 -8.5340611e-06 -2.2684357e-05 -1.5635031e-06 -1.354323e-06 -3030.0365 0 77300 -3030.0365 -3030.0365 3.5891463e-06 3.0160054e-06 2.8176303e-06 4.9338031e-06 -3030.0365 0 77361 -3030.0365 -3030.0365 -2.3696194e-09 4.8895156e-08 -6.4990444e-09 -4.9504969e-08 -3030.0365 0 Loop time of 1.02655 on 1 procs for 622 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.03510565 -3030.03649127 -3030.03649127 Force two-norm initial, final = 2.88248 2.09143e-10 Force max component initial, final = 2.38813 4.69258e-11 Final line search alpha, max atom move = 1 4.69258e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79224 | 0.79224 | 0.79224 | 0.0 | 77.17 Neigh | 0.10165 | 0.10165 | 0.10165 | 0.0 | 9.90 Comm | 0.039251 | 0.039251 | 0.039251 | 0.0 | 3.82 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.09241 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 77361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77361 -3029.866 -3029.866 903.86348 -868.47054 1197.9555 2382.1055 -3029.866 0 77400 -3029.8672 -3029.8672 -11.03085 -209.63022 207.66651 -31.128837 -3029.8672 0 77500 -3029.8673 -3029.8673 -2.5731814 -1.0345217 -4.5616957 -2.1233267 -3029.8673 0 77600 -3029.8673 -3029.8673 0.010107894 0.13597162 -0.043691195 -0.061956739 -3029.8673 0 77700 -3029.8673 -3029.8673 0.00049639711 0.0014855638 0.00013560235 -0.00013197488 -3029.8673 0 77740 -3029.8673 -3029.8673 0.0021557804 0.0024844277 0.0026125228 0.0013703908 -3029.8673 0 Loop time of 0.633141 on 1 procs for 379 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 = -3029.86600535 -3029.86733645 -3029.86733645 Force two-norm initial, final = 2.75581 3.66362e-06 Force max component initial, final = 2.25811 2.47658e-06 Final line search alpha, max atom move = 1 2.47658e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45748 | 0.45748 | 0.45748 | 0.0 | 72.26 Neigh | 0.09969 | 0.09969 | 0.09969 | 0.0 | 15.75 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 3.81 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.06 Other | | 0.05136 | | | 8.11 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: 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 = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77740 -3029.6986 -3029.6986 895.94948 -834.44916 1160.848 2361.4496 -3029.6986 0 77800 -3029.6998 -3029.6998 17.8325 -43.803232 73.386066 23.914666 -3029.6998 0 77900 -3029.6999 -3029.6999 4.7797467 4.7493863 7.3942498 2.195604 -3029.6999 0 78000 -3029.6999 -3029.6999 0.11023488 -0.11435352 0.16360349 0.28145466 -3029.6999 0 78100 -3029.6999 -3029.6999 -0.00023594865 0.00044807162 -0.0018381477 0.00068223014 -3029.6999 0 78200 -3029.6999 -3029.6999 -2.276999e-06 1.9361576e-08 -4.3390119e-06 -2.5113467e-06 -3029.6999 0 78289 -3029.6999 -3029.6999 -8.0856086e-08 -1.5863451e-08 -9.5539456e-08 -1.3116535e-07 -3029.6999 0 Loop time of 1.03713 on 1 procs for 549 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 = -3029.69855389 -3029.6998581 -3029.6998581 Force two-norm initial, final = 2.71401 2.20889e-10 Force max component initial, final = 2.23861 1.24341e-10 Final line search alpha, max atom move = 1 1.24341e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73182 | 0.73182 | 0.73182 | 0.0 | 70.56 Neigh | 0.17668 | 0.17668 | 0.17668 | 0.0 | 17.04 Comm | 0.040413 | 0.040413 | 0.040413 | 0.0 | 3.90 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.08 Other | | 0.08719 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78289 -3029.5334 -3029.5334 1039.9892 -743.41611 1157.5771 2705.8067 -3029.5334 0 78300 -3029.5345 -3029.5345 -225.31985 -166.63183 -360.74389 -148.58383 -3029.5345 0 78400 -3029.5348 -3029.5348 -27.706894 27.997276 -107.98096 -3.1370022 -3029.5348 0 78500 -3029.5348 -3029.5348 2.4424487 2.6359775 6.2306899 -1.5393213 -3029.5348 0 78600 -3029.5348 -3029.5348 -0.01891297 0.061714236 -0.083231651 -0.035221494 -3029.5348 0 78700 -3029.5348 -3029.5348 4.6446186e-05 9.796901e-05 -6.0478749e-06 4.7417422e-05 -3029.5348 0 78800 -3029.5348 -3029.5348 -3.7540659e-08 -2.6402192e-07 2.7030265e-07 -1.1890271e-07 -3029.5348 0 78900 -3029.5348 -3029.5348 7.6090854e-08 7.8593771e-08 2.6802278e-08 1.2287651e-07 -3029.5348 0 78979 -3029.5348 -3029.5348 1.5294951e-08 1.3124317e-08 1.9045294e-08 1.3715242e-08 -3029.5348 0 Loop time of 1.08031 on 1 procs for 690 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.53341905 -3029.53480073 -3029.53480073 Force two-norm initial, final = 2.96514 3.72909e-11 Force max component initial, final = 2.56514 1.80558e-11 Final line search alpha, max atom move = 1 1.80558e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85291 | 0.85291 | 0.85291 | 0.0 | 78.95 Neigh | 0.088853 | 0.088853 | 0.088853 | 0.0 | 8.22 Comm | 0.039354 | 0.039354 | 0.039354 | 0.0 | 3.64 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.07 Other | | 0.09823 | | | 9.09 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: 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 = 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 : 78979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78979 -3029.3714 -3029.3714 870.06338 -766.65999 1083.359 2293.4911 -3029.3714 0 79000 -3029.3725 -3029.3725 -71.872123 185.77448 -267.80337 -133.58748 -3029.3725 0 79100 -3029.3727 -3029.3727 -9.796582 -20.286751 -1.1596199 -7.9433748 -3029.3727 0 79200 -3029.3727 -3029.3727 -0.42469095 -0.017500715 -0.63899007 -0.61758205 -3029.3727 0 79300 -3029.3727 -3029.3727 -0.0067699124 0.017701299 0.0010244655 -0.039035501 -3029.3727 0 79400 -3029.3727 -3029.3727 1.3938117e-06 3.1978404e-06 6.3770201e-07 3.4589269e-07 -3029.3727 0 79500 -3029.3727 -3029.3727 -2.6381833e-07 -1.1949834e-07 -4.1437794e-08 -6.3051887e-07 -3029.3727 0 79550 -3029.3727 -3029.3727 2.5482584e-08 4.6223233e-08 1.370475e-08 1.651977e-08 -3029.3727 0 Loop time of 0.977282 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.37144385 -3029.37266938 -3029.37266938 Force two-norm initial, final = 2.60724 6.42966e-11 Force max component initial, final = 2.17435 4.38246e-11 Final line search alpha, max atom move = 1 4.38246e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71998 | 0.71998 | 0.71998 | 0.0 | 73.67 Neigh | 0.13445 | 0.13445 | 0.13445 | 0.0 | 13.76 Comm | 0.038005 | 0.038005 | 0.038005 | 0.0 | 3.89 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.08 Other | | 0.08387 | | | 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: 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 = 124 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79550 -3029.2126 -3029.2126 853.59806 -733.71812 1044.1313 2250.381 -3029.2126 0 79600 -3029.2137 -3029.2137 -256.33315 -326.5333 -100.52229 -341.94385 -3029.2137 0 79700 -3029.2138 -3029.2138 -6.0976637 4.5466 -10.168719 -12.670872 -3029.2138 0 79800 -3029.2138 -3029.2138 0.11916313 -0.088616479 -0.57882244 1.0249283 -3029.2138 0 79900 -3029.2138 -3029.2138 -0.13012664 -0.097083661 -0.10845792 -0.18483833 -3029.2138 0 80000 -3029.2138 -3029.2138 -3.874236e-05 -3.2196888e-05 3.9187205e-05 -0.0001232174 -3029.2138 0 80030 -3029.2138 -3029.2138 -4.0105001e-06 -4.9758568e-06 4.3419896e-06 -1.1397633e-05 -3029.2138 0 Loop time of 0.843579 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.21259211 -3029.2137692 -3029.2137692 Force two-norm initial, final = 2.54627 1.29064e-08 Force max component initial, final = 2.13356 1.08059e-08 Final line search alpha, max atom move = 1 1.08059e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 72.27 Neigh | 0.12928 | 0.12928 | 0.12928 | 0.0 | 15.33 Comm | 0.032245 | 0.032245 | 0.032245 | 0.0 | 3.82 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.06 Other | | 0.07176 | | | 8.51 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: 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 = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80030 -3029.0575 -3029.0575 886.28809 -681.58587 1108.1246 2232.3255 -3029.0575 0 80100 -3029.0586 -3029.0586 -6.5307192 -25.328833 -15.478016 21.214692 -3029.0586 0 80200 -3029.0586 -3029.0586 -5.9221587 -11.581838 11.093489 -17.278127 -3029.0586 0 80300 -3029.0586 -3029.0586 -0.2050121 -0.11396359 -0.18416436 -0.31690836 -3029.0586 0 80400 -3029.0586 -3029.0586 -0.00012649626 0.00012278665 -0.00043032721 -7.1948221e-05 -3029.0586 0 80500 -3029.0586 -3029.0586 2.5886223e-07 5.2632111e-06 -3.5705722e-06 -9.1605224e-07 -3029.0586 0 80524 -3029.0586 -3029.0586 1.4108715e-06 2.183413e-06 3.3836114e-07 1.7108402e-06 -3029.0586 0 Loop time of 0.852814 on 1 procs for 494 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 = -3029.05748318 -3029.05862398 -3029.05862398 Force two-norm initial, final = 2.53979 2.67814e-09 Force max component initial, final = 2.11651 2.07025e-09 Final line search alpha, max atom move = 1 2.07025e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61376 | 0.61376 | 0.61376 | 0.0 | 71.97 Neigh | 0.13313 | 0.13313 | 0.13313 | 0.0 | 15.61 Comm | 0.033957 | 0.033957 | 0.033957 | 0.0 | 3.98 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.08 Other | | 0.07117 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 132 Dangerous builds = 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 : 80524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80524 -3028.9065 -3028.9065 813.36453 -668.80235 963.66678 2145.2292 -3028.9065 0 80600 -3028.9075 -3028.9075 0.87357683 44.44275 -41.412329 -0.40969115 -3028.9075 0 80700 -3028.9075 -3028.9075 -0.24407434 -0.048668063 -0.25719924 -0.42635572 -3028.9075 0 80800 -3028.9075 -3028.9075 0.0016898171 -0.0011395202 -0.0025100397 0.0087190111 -3028.9075 0 80900 -3028.9075 -3028.9075 -1.1676847e-05 -0.00019582014 -0.00015308259 0.00031387219 -3028.9075 0 81000 -3028.9075 -3028.9075 -6.5640414e-07 5.311457e-07 -3.8779394e-07 -2.1125642e-06 -3028.9075 0 81100 -3028.9075 -3028.9075 1.6668226e-08 2.8849514e-08 -2.858623e-09 2.4013787e-08 -3028.9075 0 81131 -3028.9075 -3028.9075 -2.2507187e-08 -1.7249822e-08 -2.4978564e-08 -2.5293174e-08 -3028.9075 0 Loop time of 0.994246 on 1 procs for 607 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.9064828 -3028.90754807 -3028.90754807 Force two-norm initial, final = 2.40774 5.91327e-11 Force max component initial, final = 2.03401 2.39817e-11 Final line search alpha, max atom move = 1 2.39817e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76144 | 0.76144 | 0.76144 | 0.0 | 76.58 Neigh | 0.10762 | 0.10762 | 0.10762 | 0.0 | 10.82 Comm | 0.037095 | 0.037095 | 0.037095 | 0.0 | 3.73 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.07 Other | | 0.08726 | | | 8.78 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: 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 = 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 : 81131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81131 -3028.7599 -3028.7599 790.24371 -636.99065 923.16963 2084.5521 -3028.7599 0 81200 -3028.7609 -3028.7609 61.980504 137.94057 -17.142669 65.143609 -3028.7609 0 81300 -3028.7609 -3028.7609 -0.0082424511 -4.898816 2.1020377 2.7720509 -3028.7609 0 81400 -3028.7609 -3028.7609 0.31525521 0.40154283 0.20466898 0.3395538 -3028.7609 0 81500 -3028.7609 -3028.7609 0.0012779267 0.00098140062 0.0016583846 0.001193995 -3028.7609 0 81600 -3028.7609 -3028.7609 -1.1334838e-06 -1.770374e-06 -4.6566457e-07 -1.1644129e-06 -3028.7609 0 81656 -3028.7609 -3028.7609 -2.6925766e-07 -7.1430162e-08 -3.2297193e-07 -4.1337088e-07 -3028.7609 0 Loop time of 0.92781 on 1 procs for 525 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 = -3028.75988819 -3028.76089216 -3028.76089216 Force two-norm initial, final = 2.3316 6.97542e-10 Force max component initial, final = 1.97654 3.9195e-10 Final line search alpha, max atom move = 1 3.9195e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67391 | 0.67391 | 0.67391 | 0.0 | 72.63 Neigh | 0.13764 | 0.13764 | 0.13764 | 0.0 | 14.84 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 3.89 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.08 Other | | 0.0793 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 81656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81656 -3028.6181 -3028.6181 816.93129 -593.24923 954.60959 2089.4335 -3028.6181 0 81700 -3028.619 -3028.619 28.263539 42.389714 35.415529 6.9853737 -3028.619 0 81800 -3028.619 -3028.619 -4.1154999 -4.7988344 0.49705468 -8.0447199 -3028.619 0 81900 -3028.619 -3028.619 0.025465674 -0.37639595 1.2780764 -0.82528346 -3028.619 0 82000 -3028.619 -3028.619 -0.12140743 -0.082440827 -0.25609397 -0.02568749 -3028.619 0 82100 -3028.619 -3028.619 -7.861269e-05 0.00048145035 -0.0008521921 0.00013490369 -3028.619 0 82200 -3028.619 -3028.619 -5.1959853e-06 -6.5586617e-06 -4.1767622e-06 -4.852532e-06 -3028.619 0 82300 -3028.619 -3028.619 -5.2034926e-07 2.2573939e-06 -2.9486628e-06 -8.6977886e-07 -3028.619 0 82330 -3028.619 -3028.619 -1.6066065e-06 -1.6431106e-06 -2.0840235e-06 -1.0926856e-06 -3028.619 0 Loop time of 1.10235 on 1 procs for 674 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 = -3028.61806926 -3028.6190329 -3028.6190329 Force two-norm initial, final = 2.3321 2.78859e-09 Force max component initial, final = 1.98124 1.97615e-09 Final line search alpha, max atom move = 1 1.97615e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85394 | 0.85394 | 0.85394 | 0.0 | 77.47 Neigh | 0.10595 | 0.10595 | 0.10595 | 0.0 | 9.61 Comm | 0.041609 | 0.041609 | 0.041609 | 0.0 | 3.77 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.09977 | | | 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: 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 = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82330 -3028.4814 -3028.4814 738.35387 -574.28993 841.00807 1948.3435 -3028.4814 0 82400 -3028.4822 -3028.4822 57.487657 36.311352 57.606562 78.545056 -3028.4822 0 82500 -3028.4823 -3028.4823 0.46714366 -0.046786729 1.1024849 0.34573286 -3028.4823 0 82600 -3028.4823 -3028.4823 0.083017161 0.16624785 -0.071021157 0.15382479 -3028.4823 0 82700 -3028.4823 -3028.4823 -0.00068391724 0.0025954331 -0.00025435513 -0.0043928296 -3028.4823 0 82800 -3028.4823 -3028.4823 6.295661e-08 4.623741e-07 -4.1862483e-07 1.4512056e-07 -3028.4823 0 82873 -3028.4823 -3028.4823 -1.70839e-06 -4.9913353e-06 -1.9587869e-08 -1.1424687e-07 -3028.4823 0 Loop time of 0.855768 on 1 procs for 543 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.48137994 -3028.48225428 -3028.48225428 Force two-norm initial, final = 2.16627 4.79809e-09 Force max component initial, final = 1.84751 4.73323e-09 Final line search alpha, max atom move = 1 4.73323e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64662 | 0.64662 | 0.64662 | 0.0 | 75.56 Neigh | 0.103 | 0.103 | 0.103 | 0.0 | 12.04 Comm | 0.032317 | 0.032317 | 0.032317 | 0.0 | 3.78 Output | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.09 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.07244 | | | 8.46 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: 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 = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82873 -3028.35 -3028.35 710.1544 -543.57831 799.86164 1874.1799 -3028.35 0 82900 -3028.3507 -3028.3507 -52.957545 -43.458064 -48.343534 -67.071038 -3028.3507 0 83000 -3028.3508 -3028.3508 5.7896858 13.248659 -1.2400048 5.3604028 -3028.3508 0 83100 -3028.3508 -3028.3508 -0.26711602 -0.64219554 -0.70833698 0.54918445 -3028.3508 0 83200 -3028.3508 -3028.3508 -0.003574798 -0.001987975 -0.0052409887 -0.0034954303 -3028.3508 0 83300 -3028.3508 -3028.3508 -5.7471019e-06 -4.5264643e-06 -5.9456343e-06 -6.769207e-06 -3028.3508 0 83388 -3028.3508 -3028.3508 5.8414165e-07 4.3283352e-07 1.0863075e-06 2.3328392e-07 -3028.3508 0 Loop time of 0.829794 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.34997791 -3028.35078574 -3028.35078574 Force two-norm initial, final = 2.07845 1.13917e-09 Force max component initial, final = 1.77724 1.03014e-09 Final line search alpha, max atom move = 1 1.03014e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62291 | 0.62291 | 0.62291 | 0.0 | 75.07 Neigh | 0.1036 | 0.1036 | 0.1036 | 0.0 | 12.49 Comm | 0.031561 | 0.031561 | 0.031561 | 0.0 | 3.80 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.08 Other | | 0.07097 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 96 Dangerous builds = 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 : 83388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83388 -3028.2243 -3028.2243 628.57423 -597.95057 758.597 1725.0763 -3028.2243 0 83400 -3028.2248 -3028.2248 -113.58184 -26.669345 -298.3106 -15.765592 -3028.2248 0 83500 -3028.225 -3028.225 -4.816309 -7.4416451 -2.3925626 -4.6147194 -3028.225 0 83600 -3028.225 -3028.225 -1.0381114 3.6601322 -1.1503591 -5.6241071 -3028.225 0 83685 -3028.225 -3028.225 -0.024473772 -0.0072568125 -0.021383888 -0.044780617 -3028.225 0 Loop time of 0.508992 on 1 procs for 297 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 = -3028.22425621 -3028.22497802 -3028.22497802 Force two-norm initial, final = 1.95115 4.92277e-05 Force max component initial, final = 1.6359 4.24654e-05 Final line search alpha, max atom move = 1 4.24654e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3518 | 0.3518 | 0.3518 | 0.0 | 69.12 Neigh | 0.09587 | 0.09587 | 0.09587 | 0.0 | 18.84 Comm | 0.021167 | 0.021167 | 0.021167 | 0.0 | 4.16 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Other | | 0.03966 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83685 -3028.1043 -3028.1043 649.39928 -483.70114 717.35796 1714.541 -3028.1043 0 83700 -3028.1049 -3028.1049 -317.68833 -446.6303 -121.5299 -384.9048 -3028.1049 0 83800 -3028.105 -3028.105 -39.524407 -54.337896 -18.737471 -45.497853 -3028.105 0 83900 -3028.105 -3028.105 -0.52703179 -0.67405055 -0.55226354 -0.35478127 -3028.105 0 84000 -3028.105 -3028.105 0.0012897343 0.0012775972 0.0017848849 0.00080672083 -3028.105 0 84100 -3028.105 -3028.105 2.6716815e-07 -5.1390188e-09 -1.5705047e-07 9.6369395e-07 -3028.105 0 84123 -3028.105 -3028.105 -2.5111037e-08 2.1276829e-07 -2.0811496e-07 -7.9986441e-08 -3028.105 0 Loop time of 0.730569 on 1 procs for 438 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 = -3028.10430942 -3028.10498395 -3028.10498395 Force two-norm initial, final = 1.89321 3.4297e-10 Force max component initial, final = 1.62595 2.01782e-10 Final line search alpha, max atom move = 1 2.01782e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52957 | 0.52957 | 0.52957 | 0.0 | 72.49 Neigh | 0.1122 | 0.1122 | 0.1122 | 0.0 | 15.36 Comm | 0.028038 | 0.028038 | 0.028038 | 0.0 | 3.84 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.06 Other | | 0.0602 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 84123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84123 -3027.9904 -3027.9904 591.41881 -515.9461 675.98424 1614.2183 -3027.9904 0 84200 -3027.991 -3027.991 -5.7636843 -10.321843 -9.2901532 2.3209433 -3027.991 0 84300 -3027.991 -3027.991 0.60483842 -1.8770883 1.9002127 1.7913909 -3027.991 0 84400 -3027.991 -3027.991 0.0093627638 0.084748794 -0.11063344 0.053972942 -3027.991 0 84500 -3027.991 -3027.991 -0.095758884 -0.17429755 0.0025460338 -0.11552514 -3027.991 0 84600 -3027.991 -3027.991 -3.5230279e-05 -6.8590457e-05 9.9575249e-05 -0.00013667563 -3027.991 0 84621 -3027.991 -3027.991 7.2201901e-06 6.9711165e-06 8.2646091e-06 6.4248446e-06 -3027.991 0 Loop time of 0.823543 on 1 procs for 498 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.99041179 -3027.99101537 -3027.99101537 Force two-norm initial, final = 1.79832 1.5587e-08 Force max component initial, final = 1.53085 7.83794e-09 Final line search alpha, max atom move = 1 7.83794e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61948 | 0.61948 | 0.61948 | 0.0 | 75.22 Neigh | 0.098849 | 0.098849 | 0.098849 | 0.0 | 12.00 Comm | 0.032183 | 0.032183 | 0.032183 | 0.0 | 3.91 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.08 Other | | 0.07224 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 84621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84621 -3027.8827 -3027.8827 687.52616 -279.67958 657.73095 1684.5271 -3027.8827 0 84700 -3027.8833 -3027.8833 13.723433 14.211058 17.639545 9.3196946 -3027.8833 0 84800 -3027.8833 -3027.8833 -2.0614434 -5.9511456 2.8900223 -3.123207 -3027.8833 0 84900 -3027.8833 -3027.8833 -1.0479866 -1.0346825 -1.5991777 -0.51009967 -3027.8833 0 85000 -3027.8833 -3027.8833 -0.12503782 -0.11242461 -0.23125756 -0.031431276 -3027.8833 0 85100 -3027.8833 -3027.8833 -0.003919122 -0.003437228 -0.0061198728 -0.0022002652 -3027.8833 0 85104 -3027.8833 -3027.8833 -0.0089100394 -0.0065398989 -0.011409517 -0.0087807023 -3027.8833 0 Loop time of 0.810808 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.88271201 -3027.88329267 -3027.88329267 Force two-norm initial, final = 1.79749 1.63713e-05 Force max component initial, final = 1.59757 1.08208e-05 Final line search alpha, max atom move = 1 1.08208e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60225 | 0.60225 | 0.60225 | 0.0 | 74.28 Neigh | 0.11188 | 0.11188 | 0.11188 | 0.0 | 13.80 Comm | 0.030484 | 0.030484 | 0.030484 | 0.0 | 3.76 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.07 Other | | 0.06553 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85104 -3027.7817 -3027.7817 549.35083 -396.40208 592.78253 1451.672 -3027.7817 0 85200 -3027.7822 -3027.7822 -2.2459484 -4.8750171 10.670033 -12.532861 -3027.7822 0 85300 -3027.7822 -3027.7822 2.634685 3.7767825 -6.1836949 10.310967 -3027.7822 0 85400 -3027.7822 -3027.7822 -0.01465593 -0.0075043306 -0.023623886 -0.012839573 -3027.7822 0 85500 -3027.7822 -3027.7822 -0.00013401526 -0.00010455211 -0.00015664523 -0.00014084843 -3027.7822 0 85542 -3027.7822 -3027.7822 2.1502965e-07 3.6180548e-07 -2.9012937e-07 5.7341285e-07 -3027.7822 0 Loop time of 0.711503 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.78167258 -3027.78215529 -3027.78215529 Force two-norm initial, final = 1.59497 8.09901e-10 Force max component initial, final = 1.37677 5.43826e-10 Final line search alpha, max atom move = 1 5.43826e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51796 | 0.51796 | 0.51796 | 0.0 | 72.80 Neigh | 0.10646 | 0.10646 | 0.10646 | 0.0 | 14.96 Comm | 0.028013 | 0.028013 | 0.028013 | 0.0 | 3.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.07 Other | | 0.05842 | | | 8.21 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: 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 = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85542 -3027.687 -3027.687 514.56147 -367.56 551.42792 1359.8165 -3027.687 0 85600 -3027.6874 -3027.6874 21.343095 -79.762208 100.17838 43.613109 -3027.6874 0 85700 -3027.6875 -3027.6875 -0.036005323 0.035625609 -0.12426648 -0.019375097 -3027.6875 0 85800 -3027.6875 -3027.6875 -0.00178017 -0.0013980132 -0.0019836254 -0.0019588714 -3027.6875 0 85900 -3027.6875 -3027.6875 3.1147341e-06 8.5392456e-06 -2.4094616e-06 3.2144183e-06 -3027.6875 0 85917 -3027.6875 -3027.6875 -2.8028073e-07 -2.3410092e-06 -2.1458134e-06 3.6459804e-06 -3027.6875 0 Loop time of 0.60176 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.6870306 -3027.68745384 -3027.68745384 Force two-norm initial, final = 1.49188 4.62328e-09 Force max component initial, final = 1.28969 3.45794e-09 Final line search alpha, max atom move = 1 3.45794e-09 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45832 | 0.45832 | 0.45832 | 0.0 | 76.16 Neigh | 0.067325 | 0.067325 | 0.067325 | 0.0 | 11.19 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 3.89 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.08 Other | | 0.05212 | | | 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: 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 = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85917 -3027.599 -3027.599 427.22906 -483.20523 507.20288 1257.6895 -3027.599 0 86000 -3027.5993 -3027.5993 -20.209502 -55.350575 14.903187 -20.181117 -3027.5993 0 86100 -3027.5993 -3027.5993 9.2445305 1.8323344 14.122677 11.77858 -3027.5993 0 86200 -3027.5993 -3027.5993 0.013142515 0.023329171 0.012453241 0.0036451317 -3027.5993 0 86300 -3027.5993 -3027.5993 -7.9169357e-05 -0.00012849253 -0.0010852066 0.0009761911 -3027.5993 0 86400 -3027.5993 -3027.5993 -1.175303e-06 -1.5181917e-06 -8.9622749e-07 -1.1114897e-06 -3027.5993 0 86451 -3027.5993 -3027.5993 -1.2452685e-08 9.104251e-08 -1.1042006e-07 -1.7980502e-08 -3027.5993 0 Loop time of 0.887293 on 1 procs for 534 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 = -3027.59898627 -3027.59934923 -3027.59934923 Force two-norm initial, final = 1.4168 2.06827e-10 Force max component initial, final = 1.19285 1.04729e-10 Final line search alpha, max atom move = 1 1.04729e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66572 | 0.66572 | 0.66572 | 0.0 | 75.03 Neigh | 0.10762 | 0.10762 | 0.10762 | 0.0 | 12.13 Comm | 0.034649 | 0.034649 | 0.034649 | 0.0 | 3.90 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.09 Other | | 0.07841 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 86451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86451 -3027.5178 -3027.5178 442.35694 -311.95152 468.81944 1170.2029 -3027.5178 0 86500 -3027.5181 -3027.5181 41.422971 20.927149 75.725554 27.616211 -3027.5181 0 86600 -3027.5181 -3027.5181 -3.167386 -1.2421989 -4.6142311 -3.645728 -3027.5181 0 86700 -3027.5181 -3027.5181 -0.023726493 0.024022042 -0.13425766 0.039056138 -3027.5181 0 86713 -3027.5181 -3027.5181 0.020625253 0.008611724 0.068216017 -0.014951981 -3027.5181 0 Loop time of 0.45544 on 1 procs for 262 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 = -3027.51778679 -3027.5181054 -3027.5181054 Force two-norm initial, final = 1.28092 0.000143145 Force max component initial, final = 1.1099 6.47017e-05 Final line search alpha, max atom move = 1 6.47017e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31227 | 0.31227 | 0.31227 | 0.0 | 68.56 Neigh | 0.083797 | 0.083797 | 0.083797 | 0.0 | 18.40 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 3.92 Output | 0.0028749 | 0.0028749 | 0.0028749 | 0.0 | 0.63 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.07 Other | | 0.03833 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 86713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86713 -3027.4436 -3027.4436 405.12928 -284.57589 427.49574 1072.468 -3027.4436 0 86800 -3027.4438 -3027.4438 -11.103708 -59.712111 4.8922081 21.508779 -3027.4438 0 86900 -3027.4438 -3027.4438 -0.76338241 0.069736344 -2.0698305 -0.29005312 -3027.4438 0 87000 -3027.4438 -3027.4438 -0.027657058 -0.055704053 -0.015749967 -0.011517152 -3027.4438 0 87100 -3027.4438 -3027.4438 1.6791794e-06 2.8537801e-06 5.3648106e-08 2.1301099e-06 -3027.4438 0 87200 -3027.4438 -3027.4438 3.095135e-07 8.5449073e-07 1.02075e-07 -2.8025237e-08 -3027.4438 0 87294 -3027.4438 -3027.4438 5.9666414e-08 8.9020015e-08 3.4458256e-08 5.552097e-08 -3027.4438 0 Loop time of 0.898298 on 1 procs for 581 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 = -3027.44356704 -3027.44382982 -3027.44382982 Force two-norm initial, final = 1.17293 1.16593e-10 Force max component initial, final = 1.01722 8.44361e-11 Final line search alpha, max atom move = 1 8.44361e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70187 | 0.70187 | 0.70187 | 0.0 | 78.13 Neigh | 0.081045 | 0.081045 | 0.081045 | 0.0 | 9.02 Comm | 0.033651 | 0.033651 | 0.033651 | 0.0 | 3.75 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.08 Other | | 0.08089 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 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 : 87294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87294 -3027.3762 -3027.3762 367.80409 -256.6826 386.28291 973.81197 -3027.3762 0 87300 -3027.3763 -3027.3763 -53.27555 -269.32619 313.14992 -203.65038 -3027.3763 0 87400 -3027.3764 -3027.3764 -1.3517147 -11.457826 1.1570467 6.2456349 -3027.3764 0 87500 -3027.3764 -3027.3764 -0.4207082 -0.47658517 0.16203803 -0.94757745 -3027.3764 0 87600 -3027.3764 -3027.3764 -0.010839342 -0.045385606 0.0083736521 0.0044939281 -3027.3764 0 87700 -3027.3764 -3027.3764 -0.0001337809 0.00023765515 -0.00047710195 -0.00016189591 -3027.3764 0 87800 -3027.3764 -3027.3764 -3.8984938e-08 1.2577409e-06 -1.2682484e-06 -1.0644726e-07 -3027.3764 0 87843 -3027.3764 -3027.3764 -2.4065939e-07 -3.7251978e-07 4.7981211e-07 -8.2927051e-07 -3027.3764 0 Loop time of 0.83733 on 1 procs for 549 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 = -3027.37619086 -3027.37640751 -3027.37640751 Force two-norm initial, final = 1.06402 9.80883e-10 Force max component initial, final = 0.923662 7.86562e-10 Final line search alpha, max atom move = 1 7.86562e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6565 | 0.6565 | 0.6565 | 0.0 | 78.40 Neigh | 0.074302 | 0.074302 | 0.074302 | 0.0 | 8.87 Comm | 0.031371 | 0.031371 | 0.031371 | 0.0 | 3.75 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.07428 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87843 -3027.3157 -3027.3157 330.0495 -228.96791 345.20649 873.90993 -3027.3157 0 87900 -3027.3159 -3027.3159 17.422569 53.353752 43.481465 -44.56751 -3027.3159 0 88000 -3027.3159 -3027.3159 0.02353939 0.5958406 -0.58275649 0.057534056 -3027.3159 0 88100 -3027.3159 -3027.3159 0.0027378831 0.0016288289 -0.0098089372 0.016393758 -3027.3159 0 88200 -3027.3159 -3027.3159 0.00040327829 0.00015760573 0.00056766554 0.00048456362 -3027.3159 0 88278 -3027.3159 -3027.3159 3.5638092e-07 3.3346234e-07 2.8186632e-07 4.538141e-07 -3027.3159 0 Loop time of 0.777804 on 1 procs for 435 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 = -3027.31573851 -3027.31591294 -3027.31591294 Force two-norm initial, final = 0.95407 7.03859e-10 Force max component initial, final = 0.828917 4.30449e-10 Final line search alpha, max atom move = 1 4.30449e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55758 | 0.55758 | 0.55758 | 0.0 | 71.69 Neigh | 0.10131 | 0.10131 | 0.10131 | 0.0 | 13.03 Comm | 0.029839 | 0.029839 | 0.029839 | 0.0 | 3.84 Output | 0.011844 | 0.011844 | 0.011844 | 0.0 | 1.52 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.14 Other | | 0.07612 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 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 : 88278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88278 -3027.2623 -3027.2623 291.90705 -201.4232 304.20023 772.94412 -3027.2623 0 88300 -3027.2624 -3027.2624 -51.960508 -142.57535 30.304649 -43.610828 -3027.2624 0 88400 -3027.2624 -3027.2624 -3.1392767 8.0686231 -10.498349 -6.9881039 -3027.2624 0 88500 -3027.2624 -3027.2624 -0.72818605 1.1250179 -1.0528647 -2.2567113 -3027.2624 0 88600 -3027.2624 -3027.2624 -0.76059894 -0.57670508 -0.65132328 -1.0537685 -3027.2624 0 88700 -3027.2624 -3027.2624 2.4029926e-06 -4.9178176e-07 2.8159001e-06 4.8848594e-06 -3027.2624 0 88800 -3027.2624 -3027.2624 -3.0182235e-07 -3.2233762e-07 -1.7548995e-07 -4.0763949e-07 -3027.2624 0 88811 -3027.2624 -3027.2624 9.4684234e-10 2.409202e-08 2.887833e-08 -5.0129822e-08 -3027.2624 0 Loop time of 0.858081 on 1 procs for 533 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 = -3027.26227402 -3027.26241044 -3027.26241044 Force two-norm initial, final = 0.843227 2.07438e-10 Force max component initial, final = 0.73316 4.75495e-11 Final line search alpha, max atom move = 1 4.75495e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68621 | 0.68621 | 0.68621 | 0.0 | 79.97 Neigh | 0.055565 | 0.055565 | 0.055565 | 0.0 | 6.48 Comm | 0.03269 | 0.03269 | 0.03269 | 0.0 | 3.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.08 Other | | 0.08271 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 56 Dangerous builds = 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 : 88811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88811 -3027.2159 -3027.2159 253.43442 -174.03074 263.26349 671.0705 -3027.2159 0 88900 -3027.216 -3027.216 22.173562 51.226945 -14.495757 29.789498 -3027.216 0 88980 -3027.216 -3027.216 0.2368701 0.19300351 0.25445285 0.26315393 -3027.216 0 Loop time of 0.389843 on 1 procs for 169 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 = -3027.21585223 -3027.21595503 -3027.21595503 Force two-norm initial, final = 0.731622 0.00052449 Force max component initial, final = 0.636538 0.000249612 Final line search alpha, max atom move = 1 0.000249612 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21882 | 0.21882 | 0.21882 | 0.0 | 56.13 Neigh | 0.089556 | 0.089556 | 0.089556 | 0.0 | 22.97 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 5.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.0022321 | 0.0022321 | 0.0022321 | 0.0 | 0.57 Other | | 0.05913 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 80 Dangerous builds = 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 : 88980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88980 -3027.1765 -3027.1765 318.26606 -139.63547 274.66904 819.76463 -3027.1765 0 89000 -3027.1766 -3027.1766 -23.340407 -42.191337 -6.8390552 -20.990829 -3027.1766 0 89100 -3027.1766 -3027.1766 -0.11779331 -3.6146795 -0.70909034 3.9703899 -3027.1766 0 89200 -3027.1766 -3027.1766 0.1442724 0.11602574 -0.16065819 0.47744966 -3027.1766 0 89300 -3027.1766 -3027.1766 -0.011355224 0.050567315 -0.0019393765 -0.082693611 -3027.1766 0 89400 -3027.1766 -3027.1766 -0.00018575526 -0.0033368795 0.0036326464 -0.00085303266 -3027.1766 0 89500 -3027.1766 -3027.1766 -2.6537681e-07 5.6466099e-07 4.7766861e-07 -1.83846e-06 -3027.1766 0 89576 -3027.1766 -3027.1766 -4.0390874e-07 -1.8732853e-07 -5.0732143e-07 -5.1707625e-07 -3027.1766 0 Loop time of 0.948702 on 1 procs for 596 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 = -3027.17654591 -3027.1766409 -3027.1766409 Force two-norm initial, final = 0.848082 7.91728e-10 Force max component initial, final = 0.777589 4.90472e-10 Final line search alpha, max atom move = 1 4.90472e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72316 | 0.72316 | 0.72316 | 0.0 | 76.23 Neigh | 0.069893 | 0.069893 | 0.069893 | 0.0 | 7.37 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 4.02 Output | 0.01116 | 0.01116 | 0.01116 | 0.0 | 1.18 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.15 Other | | 0.1049 | | | 11.06 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: 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 = 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 : 89576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89576 -3027.1445 -3027.1445 227.1239 -115.90003 207.38624 589.88548 -3027.1445 0 89600 -3027.1445 -3027.1445 14.149821 24.887543 -19.483067 37.044986 -3027.1445 0 89700 -3027.1445 -3027.1445 -0.6835335 -0.68519274 -1.0096068 -0.35580101 -3027.1445 0 89800 -3027.1445 -3027.1445 0.13669053 -0.51984323 0.17228347 0.75763136 -3027.1445 0 89900 -3027.1445 -3027.1445 0.038289527 0.051903117 0.11134504 -0.048379571 -3027.1445 0 90000 -3027.1445 -3027.1445 8.2466045e-05 -0.00023359365 2.7882085e-05 0.0004531097 -3027.1445 0 90006 -3027.1445 -3027.1445 0.0013488815 0.0015217453 0.0015303731 0.00099452631 -3027.1445 0 Loop time of 0.652769 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.14447806 -3027.1445354 -3027.1445354 Force two-norm initial, final = 0.620262 3.05205e-06 Force max component initial, final = 0.559544 1.45167e-06 Final line search alpha, max atom move = 1 1.45167e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51929 | 0.51929 | 0.51929 | 0.0 | 79.55 Neigh | 0.048798 | 0.048798 | 0.048798 | 0.0 | 7.48 Comm | 0.024696 | 0.024696 | 0.024696 | 0.0 | 3.78 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.04 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.09 Other | | 0.05915 | | | 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: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90006 -3027.1196 -3027.1196 136.26108 -92.321495 140.5957 360.50904 -3027.1196 0 90100 -3027.1196 -3027.1196 0.74866931 -3.1585007 2.4950117 2.9094969 -3027.1196 0 90200 -3027.1196 -3027.1196 -0.20636204 0.031083688 -0.49126501 -0.15890479 -3027.1196 0 90300 -3027.1196 -3027.1196 0.0070075942 0.0020021186 0.026886646 -0.0078659815 -3027.1196 0 90400 -3027.1196 -3027.1196 1.8315332e-06 7.4751089e-05 -3.9485056e-05 -2.9771434e-05 -3027.1196 0 90478 -3027.1196 -3027.1196 -2.2078915e-07 -4.6583613e-08 2.7811244e-08 -6.4359507e-07 -3027.1196 0 Loop time of 1.20332 on 1 procs for 472 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 = -3027.11955949 -3027.11958926 -3027.11958926 Force two-norm initial, final = 0.39256 6.94907e-10 Force max component initial, final = 0.341969 6.10496e-10 Final line search alpha, max atom move = 1 6.10496e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70369 | 0.70369 | 0.70369 | 0.0 | 58.48 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 8.58 Comm | 0.090366 | 0.090366 | 0.090366 | 0.0 | 7.51 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.02473 | 0.02473 | 0.02473 | 0.0 | 2.06 Other | | 0.2811 | | | 23.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90478 -3027.1019 -3027.1019 45.046047 -162.83162 73.724804 224.24495 -3027.1019 0 90500 -3027.1019 -3027.1019 12.662885 8.9316787 25.790203 3.2667728 -3027.1019 0 90600 -3027.1019 -3027.1019 -0.22353719 -0.16475616 -0.26135234 -0.24450307 -3027.1019 0 90700 -3027.1019 -3027.1019 -0.039364504 -0.018523892 -0.079349067 -0.020220552 -3027.1019 0 90800 -3027.1019 -3027.1019 0.0032018288 0.011021121 0.022895524 -0.024311159 -3027.1019 0 90900 -3027.1019 -3027.1019 -1.0555208e-05 -9.284875e-06 -2.0857046e-05 -1.5237036e-06 -3027.1019 0 90969 -3027.1019 -3027.1019 -6.6704578e-07 -4.4562653e-07 -9.1778675e-07 -6.3772408e-07 -3027.1019 0 Loop time of 0.71506 on 1 procs for 491 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 = -3027.10193373 -3027.10194718 -3027.10194718 Force two-norm initial, final = 0.28209 1.42298e-09 Force max component initial, final = 0.212714 8.70593e-10 Final line search alpha, max atom move = 1 8.70593e-10 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58754 | 0.58754 | 0.58754 | 0.0 | 82.17 Neigh | 0.019251 | 0.019251 | 0.019251 | 0.0 | 2.69 Comm | 0.03575 | 0.03575 | 0.03575 | 0.0 | 5.00 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.16 Other | | 0.07126 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 20 Dangerous builds = 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 : 90969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90969 -3027.0916 -3027.0916 57.282861 -39.087632 59.053841 151.88237 -3027.0916 0 91000 -3027.0916 -3027.0916 -7.579975 -6.5927751 -13.657639 -2.4895112 -3027.0916 0 91100 -3027.0916 -3027.0916 -0.18019285 0.34514422 -0.4444138 -0.44130898 -3027.0916 0 91200 -3027.0916 -3027.0916 0.19558643 -0.047383874 0.43450674 0.19963644 -3027.0916 0 91300 -3027.0916 -3027.0916 -0.44847347 -0.69630411 -0.57952365 -0.069592666 -3027.0916 0 91400 -3027.0916 -3027.0916 -7.4620515e-05 -0.00062668492 -0.0054810506 0.005883874 -3027.0916 0 91500 -3027.0916 -3027.0916 -0.00044876444 -0.0002709478 -0.0013976944 0.00032234885 -3027.0916 0 91600 -3027.0916 -3027.0916 -1.3717516e-07 -1.5529428e-07 3.6660866e-07 -6.2283986e-07 -3027.0916 0 91636 -3027.0916 -3027.0916 -9.7741857e-07 -1.3709086e-06 6.3751414e-07 -2.1988613e-06 -3027.0916 0 Loop time of 0.915759 on 1 procs for 667 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 = -3027.09155964 -3027.09156496 -3027.09156496 Force two-norm initial, final = 0.165416 2.53833e-09 Force max component initial, final = 0.144073 2.0858e-09 Final line search alpha, max atom move = 1 2.0858e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7815 | 0.7815 | 0.7815 | 0.0 | 85.34 Neigh | 0.015806 | 0.015806 | 0.015806 | 0.0 | 1.73 Comm | 0.031199 | 0.031199 | 0.031199 | 0.0 | 3.41 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.07 Other | | 0.08637 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91636 -3027.0884 -3027.0884 17.899303 -12.251776 18.467287 47.4824 -3027.0884 0 91700 -3027.0884 -3027.0884 -0.10063253 0.29304736 0.06308759 -0.65803254 -3027.0884 0 91800 -3027.0884 -3027.0884 0.0067492183 0.028379583 0.0092718784 -0.017403807 -3027.0884 0 91900 -3027.0884 -3027.0884 -0.00040788766 0.00040448825 -0.00013668493 -0.0014914663 -3027.0884 0 92000 -3027.0884 -3027.0884 -0.0004165275 0.00025780201 -0.0013421886 -0.0001651959 -3027.0884 0 92100 -3027.0884 -3027.0884 -3.9810198e-07 -3.9401688e-07 -5.6307836e-07 -2.3721069e-07 -3027.0884 0 92200 -3027.0884 -3027.0884 1.9055341e-08 2.0338417e-08 6.1041367e-08 -2.4213761e-08 -3027.0884 0 92234 -3027.0884 -3027.0884 -5.9637301e-09 3.698224e-08 2.4987569e-08 -7.9861e-08 -3027.0884 0 Loop time of 0.798284 on 1 procs for 598 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 = -3027.08839233 -3027.08839286 -3027.08839286 Force two-norm initial, final = 0.0517727 9.45129e-11 Force max component initial, final = 0.045041 7.57547e-11 Final line search alpha, max atom move = 1 7.57547e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68469 | 0.68469 | 0.68469 | 0.0 | 85.77 Neigh | 0.01122 | 0.01122 | 0.01122 | 0.0 | 1.41 Comm | 0.027341 | 0.027341 | 0.027341 | 0.0 | 3.42 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.07 Other | | 0.07433 | | | 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: 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 = 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 : 92234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92234 -3027.0924 -3027.0924 -21.479683 14.556644 -22.086591 -56.909101 -3027.0924 0 92300 -3027.0924 -3027.0924 -0.048582314 0.15191649 0.036677636 -0.33434107 -3027.0924 0 92400 -3027.0924 -3027.0924 0.00040848334 0.0016292794 -0.00059196315 0.00018813378 -3027.0924 0 92404 -3027.0924 -3027.0924 0.0016111991 0.0017101868 0.0017067834 0.001416627 -3027.0924 0 Loop time of 0.235848 on 1 procs for 170 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 = -3027.09243326 -3027.09243398 -3027.09243398 Force two-norm initial, final = 0.0618542 3.82756e-06 Force max component initial, final = 0.053983 1.62225e-06 Final line search alpha, max atom move = 1 1.62225e-06 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19519 | 0.19519 | 0.19519 | 0.0 | 82.76 Neigh | 0.011179 | 0.011179 | 0.011179 | 0.0 | 4.74 Comm | 0.0082316 | 0.0082316 | 0.0082316 | 0.0 | 3.49 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.07 Other | | 0.02105 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 92404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92404 -3027.1037 -3027.1037 -60.80924 41.35721 -62.613431 -161.1715 -3027.1037 0 92500 -3027.1037 -3027.1037 1.8114715 -6.1867238 6.9996937 4.6214445 -3027.1037 0 92600 -3027.1037 -3027.1037 0.020228884 0.048102243 0.064962563 -0.052378153 -3027.1037 0 92700 -3027.1037 -3027.1037 0.045025128 0.068076811 0.046871199 0.020127372 -3027.1037 0 Loop time of 0.447908 on 1 procs for 296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.10367894 -3027.10368484 -3027.10368484 Force two-norm initial, final = 0.175346 0.000134624 Force max component initial, final = 0.152884 6.45762e-05 Final line search alpha, max atom move = 1 6.45762e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35984 | 0.35984 | 0.35984 | 0.0 | 80.34 Neigh | 0.030878 | 0.030878 | 0.030878 | 0.0 | 6.89 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 3.57 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.07 Other | | 0.04084 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92700 -3027.1222 -3027.1222 -48.493214 165.00876 -77.174973 -233.31342 -3027.1222 0 92800 -3027.1222 -3027.1222 0.65045446 1.5223881 -2.0973211 2.5262963 -3027.1222 0 92900 -3027.1222 -3027.1222 -0.0059632998 0.030112925 -0.078367887 0.030365063 -3027.1222 0 92972 -3027.1222 -3027.1222 -0.0039081275 -0.0039294375 -0.014784955 0.0069900098 -3027.1222 0 Loop time of 0.380222 on 1 procs for 272 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 = -3027.12220719 -3027.12222154 -3027.12222154 Force two-norm initial, final = 0.291128 1.92462e-05 Force max component initial, final = 0.221316 1.40247e-05 Final line search alpha, max atom move = 1 1.40247e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31161 | 0.31161 | 0.31161 | 0.0 | 81.95 Neigh | 0.020918 | 0.020918 | 0.020918 | 0.0 | 5.50 Comm | 0.013332 | 0.013332 | 0.013332 | 0.0 | 3.51 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.07 Other | | 0.03405 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 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 : 92972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92972 -3027.148 -3027.148 -139.5298 94.402594 -143.87993 -369.11206 -3027.148 0 93000 -3027.148 -3027.148 27.977049 36.141278 24.716386 23.073483 -3027.148 0 93100 -3027.148 -3027.148 6.4388184 10.504819 3.8135238 4.9981124 -3027.148 0 93200 -3027.148 -3027.148 -0.0017649875 0.013578092 -0.0065309339 -0.012342121 -3027.148 0 93300 -3027.148 -3027.148 -0.00080529829 -0.0027886641 0.0039577796 -0.0035850104 -3027.148 0 93379 -3027.148 -3027.148 7.790295e-07 2.1132262e-07 1.0641118e-06 1.0616541e-06 -3027.148 0 Loop time of 0.607923 on 1 procs for 407 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 = -3027.14800294 -3027.14803402 -3027.14803402 Force two-norm initial, final = 0.401735 2.23523e-09 Force max component initial, final = 0.350131 1.00939e-09 Final line search alpha, max atom move = 1 1.00939e-09 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47562 | 0.47562 | 0.47562 | 0.0 | 78.24 Neigh | 0.056976 | 0.056976 | 0.056976 | 0.0 | 9.37 Comm | 0.02218 | 0.02218 | 0.02218 | 0.0 | 3.65 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.05263 | | | 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: 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 = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93379 -3027.181 -3027.181 -178.4443 121.28414 -184.35329 -472.26376 -3027.181 0 93400 -3027.181 -3027.181 -51.023496 -129.27991 -48.15293 24.362354 -3027.181 0 93500 -3027.181 -3027.181 -0.08675841 5.1859042 -2.2649183 -3.1812611 -3027.181 0 93600 -3027.181 -3027.181 0.013456149 0.017621044 0.0092502815 0.013497123 -3027.181 0 93700 -3027.181 -3027.181 2.2553809e-05 -0.00031591347 0.0002042501 0.0001793248 -3027.181 0 93800 -3027.181 -3027.181 -4.2629948e-08 -1.4687978e-08 -1.6573323e-07 5.2531368e-08 -3027.181 0 93842 -3027.181 -3027.181 -3.9652622e-07 -7.0341788e-08 -3.4363361e-07 -7.7560325e-07 -3027.181 0 Loop time of 0.660956 on 1 procs for 463 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 = -3027.18095228 -3027.18100324 -3027.18100324 Force two-norm initial, final = 0.514225 8.18342e-10 Force max component initial, final = 0.447976 7.35716e-10 Final line search alpha, max atom move = 1 7.35716e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5284 | 0.5284 | 0.5284 | 0.0 | 79.94 Neigh | 0.050819 | 0.050819 | 0.050819 | 0.0 | 7.69 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 3.59 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.06 Other | | 0.05746 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 54 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 : 93842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93842 -3027.221 -3027.221 -217.13674 148.22419 -224.84344 -574.79096 -3027.221 0 93900 -3027.2211 -3027.2211 -6.6135879 -10.853624 7.4859145 -16.473054 -3027.2211 0 94000 -3027.2211 -3027.2211 1.5844576 -2.5603264 4.5243774 2.7893218 -3027.2211 0 94100 -3027.2211 -3027.2211 -0.0075350793 -0.16894646 -0.061515882 0.20785711 -3027.2211 0 94200 -3027.2211 -3027.2211 -0.03408973 -0.038120286 -0.027626227 -0.036522676 -3027.2211 0 94300 -3027.2211 -3027.2211 -1.8458142e-07 -1.1118452e-06 2.2597482e-07 3.3212616e-07 -3027.2211 0 94335 -3027.2211 -3027.2211 -3.2425392e-09 -3.8968868e-08 1.7466437e-07 -1.4542312e-07 -3027.2211 0 Loop time of 0.713732 on 1 procs for 493 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 = -3027.22102253 -3027.22109811 -3027.22109811 Force two-norm initial, final = 0.626168 5.35733e-10 Force max component initial, final = 0.545226 1.65679e-10 Final line search alpha, max atom move = 1 1.65679e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57108 | 0.57108 | 0.57108 | 0.0 | 80.01 Neigh | 0.054327 | 0.054327 | 0.054327 | 0.0 | 7.61 Comm | 0.025536 | 0.025536 | 0.025536 | 0.0 | 3.58 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.07 Other | | 0.06215 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94335 -3027.2682 -3027.2682 -255.55522 175.24485 -265.34093 -676.56958 -3027.2682 0 94400 -3027.2683 -3027.2683 -0.56507705 3.9803535 -6.7392283 1.0636437 -3027.2683 0 94500 -3027.2683 -3027.2683 -7.4568441 -14.082908 1.7632313 -10.050856 -3027.2683 0 94600 -3027.2683 -3027.2683 -0.13339993 -0.093420143 -0.16202829 -0.14475135 -3027.2683 0 94700 -3027.2683 -3027.2683 0.00029984167 -0.018643699 -0.0097371867 0.02928041 -3027.2683 0 94800 -3027.2683 -3027.2683 -6.7845925e-07 -6.2465285e-07 -7.1550396e-07 -6.9522094e-07 -3027.2683 0 94815 -3027.2683 -3027.2683 9.2962101e-08 8.5190534e-07 -1.4185906e-07 -4.3115998e-07 -3027.2683 0 Loop time of 0.696628 on 1 procs for 480 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 = -3027.26817505 -3027.2682799 -3027.2682799 Force two-norm initial, final = 0.737455 1.02483e-09 Force max component initial, final = 0.641764 8.08068e-10 Final line search alpha, max atom move = 1 8.08068e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55342 | 0.55342 | 0.55342 | 0.0 | 79.44 Neigh | 0.057393 | 0.057393 | 0.057393 | 0.0 | 8.24 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 3.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.07 Other | | 0.0603 | | | 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: 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 = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94815 -3027.3224 -3027.3224 -293.64955 202.36435 -305.85012 -777.46287 -3027.3224 0 94900 -3027.3225 -3027.3225 -22.311822 -10.474205 -49.371764 -7.0894955 -3027.3225 0 95000 -3027.3225 -3027.3225 -0.21917408 -0.19353164 -0.50140891 0.037418293 -3027.3225 0 95100 -3027.3225 -3027.3225 -0.048803834 -0.039573315 -0.067780864 -0.039057323 -3027.3225 0 95188 -3027.3225 -3027.3225 0.00095288029 -0.0047496538 0.046764385 -0.03915609 -3027.3225 0 Loop time of 0.552816 on 1 procs for 373 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 = -3027.32236312 -3027.32250174 -3027.32250174 Force two-norm initial, final = 0.847969 5.8201e-05 Force max component initial, final = 0.737459 4.43577e-05 Final line search alpha, max atom move = 1 4.43577e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43568 | 0.43568 | 0.43568 | 0.0 | 78.81 Neigh | 0.049179 | 0.049179 | 0.049179 | 0.0 | 8.90 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 3.64 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.04737 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 95188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95188 -3027.3835 -3027.3835 -331.36588 229.59623 -346.32737 -877.36649 -3027.3835 0 95200 -3027.3837 -3027.3837 70.732186 118.45686 16.358954 77.380743 -3027.3837 0 95300 -3027.3837 -3027.3837 -14.654373 -28.054442 9.6543158 -25.562993 -3027.3837 0 95400 -3027.3837 -3027.3837 -0.032769929 -0.025042452 -0.035111878 -0.038155457 -3027.3837 0 95407 -3027.3837 -3027.3837 0.0048292542 0.043367243 -0.040300401 0.011420921 -3027.3837 0 Loop time of 0.380924 on 1 procs for 219 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 = -3027.38353129 -3027.38370803 -3027.38370803 Force two-norm initial, final = 0.957603 5.82152e-05 Force max component initial, final = 0.832212 4.11345e-05 Final line search alpha, max atom move = 1 4.11345e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26374 | 0.26374 | 0.26374 | 0.0 | 69.24 Neigh | 0.072829 | 0.072829 | 0.072829 | 0.0 | 19.12 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 4.04 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.06 Other | | 0.0287 | | | 7.53 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: 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 = 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 : 95407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95407 -3027.4516 -3027.4516 -368.64635 257.01661 -386.95519 -976.00048 -3027.4516 0 95500 -3027.4518 -3027.4518 5.4078802 -3.0645833 7.0211038 12.26712 -3027.4518 0 95600 -3027.4518 -3027.4518 0.29139555 0.39942531 0.16606108 0.30870026 -3027.4518 0 95700 -3027.4518 -3027.4518 0.060850788 0.39525215 -0.074880486 -0.1378193 -3027.4518 0 95800 -3027.4518 -3027.4518 -0.0010638482 -0.00099952124 -0.001191972 -0.0010000515 -3027.4518 0 95868 -3027.4518 -3027.4518 -3.8007635e-07 -1.6808054e-07 -9.3615409e-07 -3.5994433e-08 -3027.4518 0 Loop time of 0.753165 on 1 procs for 461 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 = -3027.45161483 -3027.45183382 -3027.45183382 Force two-norm initial, final = 1.06619 9.3901e-09 Force max component initial, final = 0.925756 2.23523e-09 Final line search alpha, max atom move = 1 2.23523e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56164 | 0.56164 | 0.56164 | 0.0 | 74.57 Neigh | 0.099604 | 0.099604 | 0.099604 | 0.0 | 13.22 Comm | 0.028515 | 0.028515 | 0.028515 | 0.0 | 3.79 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.07 Other | | 0.0628 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95868 -3027.5266 -3027.5266 -457.17578 172.83563 -439.04998 -1105.313 -3027.5266 0 95900 -3027.5268 -3027.5268 36.024837 9.6376389 -4.2111222 102.648 -3027.5268 0 96000 -3027.5268 -3027.5268 -5.1267252 -9.0361672 -5.9380105 -0.4059977 -3027.5268 0 96100 -3027.5268 -3027.5268 0.13641671 -0.10488114 0.0070572837 0.50707398 -3027.5268 0 96200 -3027.5268 -3027.5268 0.0081006762 -0.016869429 0.02956274 0.011608718 -3027.5268 0 96300 -3027.5268 -3027.5268 0.0001124492 0.00014799071 7.628682e-05 0.00011307008 -3027.5268 0 96400 -3027.5268 -3027.5268 5.8503618e-08 7.5878914e-08 1.1390778e-07 -1.4275841e-08 -3027.5268 0 96500 -3027.5268 -3027.5268 -3.3225979e-07 -2.0743668e-07 -3.1336577e-07 -4.7597693e-07 -3027.5268 0 96600 -3027.5268 -3027.5268 -1.0108317e-08 1.0533627e-08 -5.9787879e-08 1.8929301e-08 -3027.5268 0 96605 -3027.5268 -3027.5268 4.3388291e-09 -8.2747872e-09 9.4886221e-09 1.1802652e-08 -3027.5268 0 Loop time of 1.08795 on 1 procs for 737 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.52655363 -3027.52682669 -3027.52682669 Force two-norm initial, final = 1.18518 3.49256e-11 Force max component initial, final = 1.0484 1.11949e-11 Final line search alpha, max atom move = 1 1.11949e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84598 | 0.84598 | 0.84598 | 0.0 | 77.76 Neigh | 0.10916 | 0.10916 | 0.10916 | 0.0 | 10.03 Comm | 0.039484 | 0.039484 | 0.039484 | 0.0 | 3.63 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.06 Other | | 0.09248 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96605 -3027.6086 -3027.6086 -494.11106 253.22008 -494.4369 -1241.1164 -3027.6086 0 96700 -3027.6089 -3027.6089 -112.80176 -56.611311 -155.78775 -126.00623 -3027.6089 0 96800 -3027.6089 -3027.6089 -0.27865724 -3.27638 2.4909406 -0.050532389 -3027.6089 0 96900 -3027.6089 -3027.6089 0.15612822 -0.43700741 0.45108856 0.45430351 -3027.6089 0 96986 -3027.6089 -3027.6089 -0.097397934 -0.12123281 -0.043956791 -0.1270042 -3027.6089 0 Loop time of 0.62948 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.60857549 -3027.60890432 -3027.60890432 Force two-norm initial, final = 1.33759 0.000173678 Force max component initial, final = 1.17718 0.000120462 Final line search alpha, max atom move = 1 0.000120462 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44049 | 0.44049 | 0.44049 | 0.0 | 69.98 Neigh | 0.11548 | 0.11548 | 0.11548 | 0.0 | 18.35 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 3.90 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.05 Other | | 0.04853 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96986 -3027.6975 -3027.6975 -426.94425 481.96323 -506.28877 -1256.5072 -3027.6975 0 97000 -3027.6978 -3027.6978 135.69949 193.53757 54.109577 159.45132 -3027.6978 0 97100 -3027.6979 -3027.6979 5.7261836 11.135783 25.636479 -19.593712 -3027.6979 0 97200 -3027.6979 -3027.6979 0.15953732 -0.84812547 0.89328571 0.43345173 -3027.6979 0 97300 -3027.6979 -3027.6979 0.24132227 -0.071006454 0.43077421 0.36419906 -3027.6979 0 97400 -3027.6979 -3027.6979 -5.927922e-05 -0.0032041655 -0.00037052436 0.0033968522 -3027.6979 0 97500 -3027.6979 -3027.6979 -1.0522824e-05 -4.8985625e-06 4.0157569e-05 -6.6827478e-05 -3027.6979 0 97600 -3027.6979 -3027.6979 1.5581596e-07 1.74667e-07 4.2104985e-07 -1.2826898e-07 -3027.6979 0 97627 -3027.6979 -3027.6979 -2.3126366e-08 -5.9275893e-08 -2.8536266e-08 1.8433061e-08 -3027.6979 0 Loop time of 0.915274 on 1 procs for 641 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 = -3027.69749212 -3027.69785733 -3027.69785733 Force two-norm initial, final = 1.41493 8.00741e-11 Force max component initial, final = 1.19176 5.62197e-11 Final line search alpha, max atom move = 1 5.62197e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72873 | 0.72873 | 0.72873 | 0.0 | 79.62 Neigh | 0.074324 | 0.074324 | 0.074324 | 0.0 | 8.12 Comm | 0.033045 | 0.033045 | 0.033045 | 0.0 | 3.61 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.07849 | | | 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: 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 = 79 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97627 -3027.793 -3027.793 -513.49739 366.07079 -549.71082 -1356.8521 -3027.793 0 97700 -3027.7934 -3027.7934 -172.73238 -266.42302 -94.558012 -157.21612 -3027.7934 0 97800 -3027.7934 -3027.7934 -0.53081904 -3.0360235 1.9532312 -0.50966476 -3027.7934 0 97900 -3027.7934 -3027.7934 0.014573021 0.0081916755 0.021479503 0.014047884 -3027.7934 0 98000 -3027.7934 -3027.7934 0.00060848363 0.00019088486 0.0010767734 0.00055779265 -3027.7934 0 98052 -3027.7934 -3027.7934 -3.4433927e-07 -8.6396862e-06 5.3367925e-06 2.269876e-06 -3027.7934 0 Loop time of 0.650397 on 1 procs for 425 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 = -3027.7929565 -3027.7933817 -3027.7933817 Force two-norm initial, final = 1.48814 9.98498e-09 Force max component initial, final = 1.28691 8.19408e-09 Final line search alpha, max atom move = 1 8.19408e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48602 | 0.48602 | 0.48602 | 0.0 | 74.73 Neigh | 0.086388 | 0.086388 | 0.086388 | 0.0 | 13.28 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 3.74 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.06 Other | | 0.05321 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 93 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 : 98052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98052 -3027.8948 -3027.8948 -547.64216 394.41091 -590.30727 -1447.0301 -3027.8948 0 98100 -3027.8953 -3027.8953 -11.845151 -14.84785 -11.616645 -9.0709597 -3027.8953 0 98200 -3027.8953 -3027.8953 -4.2462279 -17.931056 -4.910646 10.103018 -3027.8953 0 98300 -3027.8953 -3027.8953 -0.085340973 0.0123564 -0.13258364 -0.13579568 -3027.8953 0 98400 -3027.8953 -3027.8953 0.0073703602 -0.003119873 0.0018018343 0.023429119 -3027.8953 0 98500 -3027.8953 -3027.8953 1.3254228e-06 6.5037797e-06 -1.5341859e-05 1.2814348e-05 -3027.8953 0 98600 -3027.8953 -3027.8953 3.3408863e-07 -1.736368e-08 6.6414137e-07 3.5548822e-07 -3027.8953 0 98630 -3027.8953 -3027.8953 -4.6540185e-08 -1.4519353e-07 3.8818084e-09 1.6911649e-09 -3027.8953 0 Loop time of 0.862375 on 1 procs for 578 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 = -3027.89484744 -3027.89534108 -3027.89534108 Force two-norm initial, final = 1.58934 3.10451e-10 Force max component initial, final = 1.37241 1.37702e-10 Final line search alpha, max atom move = 1 1.37702e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6589 | 0.6589 | 0.6589 | 0.0 | 76.40 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 11.78 Comm | 0.031452 | 0.031452 | 0.031452 | 0.0 | 3.65 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.06 Other | | 0.06978 | | | 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: 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 = 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 : 98630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98630 -3028.0034 -3028.0034 -633.37565 349.83378 -642.76279 -1607.1979 -3028.0034 0 98700 -3028.0039 -3028.0039 6.8495704 -6.0538976 10.952017 15.650592 -3028.0039 0 98800 -3028.0039 -3028.0039 0.31973161 1.7640263 0.57065937 -1.3754909 -3028.0039 0 98900 -3028.0039 -3028.0039 0.15712853 0.52165277 0.57737409 -0.62764128 -3028.0039 0 99000 -3028.0039 -3028.0039 -0.031163372 -0.079047499 -0.025312487 0.010869869 -3028.0039 0 99100 -3028.0039 -3028.0039 0.0009263096 0.00082960375 0.0010674541 0.00088187097 -3028.0039 0 99200 -3028.0039 -3028.0039 -1.5436834e-07 -2.3722842e-07 -2.1656552e-08 -2.0422007e-07 -3028.0039 0 99201 -3028.0039 -3028.0039 2.0391392e-07 1.4741938e-07 4.1674364e-07 4.7578734e-08 -3028.0039 0 Loop time of 0.859646 on 1 procs for 571 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 = -3028.00336016 -3028.00392412 -3028.00392412 Force two-norm initial, final = 1.73735 4.76693e-10 Force max component initial, final = 1.52428 3.95233e-10 Final line search alpha, max atom move = 1 3.95233e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65814 | 0.65814 | 0.65814 | 0.0 | 76.56 Neigh | 0.098046 | 0.098046 | 0.098046 | 0.0 | 11.41 Comm | 0.031377 | 0.031377 | 0.031377 | 0.0 | 3.65 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.06 Other | | 0.07144 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 102 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 : 99201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99201 -3028.1181 -3028.1181 -588.3806 512.80692 -671.8725 -1606.0762 -3028.1181 0 99300 -3028.1187 -3028.1187 -50.598079 9.3373581 -111.9848 -49.146797 -3028.1187 0 99400 -3028.1187 -3028.1187 -0.3671194 -1.7772615 0.55929612 0.11660719 -3028.1187 0 99500 -3028.1187 -3028.1187 -0.048762102 0.01634973 -0.046980776 -0.11565526 -3028.1187 0 99600 -3028.1187 -3028.1187 0.0010692377 0.0062411253 0.0036171096 -0.0066505218 -3028.1187 0 99700 -3028.1187 -3028.1187 7.33474e-06 1.268262e-05 7.7259475e-06 1.5956525e-06 -3028.1187 0 99800 -3028.1187 -3028.1187 -5.2065584e-07 -7.7740056e-07 -3.2005478e-07 -4.6451216e-07 -3028.1187 0 99849 -3028.1187 -3028.1187 -7.0737446e-09 -1.8990417e-07 -7.3187651e-08 2.4187059e-07 -3028.1187 0 Loop time of 1.01624 on 1 procs for 648 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 = -3028.11809352 -3028.11869781 -3028.11869781 Force two-norm initial, final = 1.78869 3.04044e-10 Force max component initial, final = 1.52317 2.29387e-10 Final line search alpha, max atom move = 1 2.29387e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7598 | 0.7598 | 0.7598 | 0.0 | 74.77 Neigh | 0.13524 | 0.13524 | 0.13524 | 0.0 | 13.31 Comm | 0.037098 | 0.037098 | 0.037098 | 0.0 | 3.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.08334 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 128 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99849 -3028.2388 -3028.2388 -645.58513 480.06107 -712.34283 -1704.4736 -3028.2388 0 99900 -3028.2394 -3028.2394 36.943286 -1.6760842 51.707829 60.798112 -3028.2394 0 100000 -3028.2395 -3028.2395 3.4179603 -12.515002 20.904596 1.8642866 -3028.2395 0 100100 -3028.2395 -3028.2395 0.32445193 -0.19182224 0.05186958 1.1133084 -3028.2395 0 100200 -3028.2395 -3028.2395 0.27116059 0.02121754 0.70044329 0.091820947 -3028.2395 0 100300 -3028.2395 -3028.2395 -0.0030124048 0.0084808405 0.003661623 -0.021179678 -3028.2395 0 100400 -3028.2395 -3028.2395 -4.2809489e-05 8.8470851e-05 -5.8252617e-05 -0.0001586467 -3028.2395 0 100500 -3028.2395 -3028.2395 -2.0558755e-06 -1.7917415e-06 -5.5132814e-08 -4.3207523e-06 -3028.2395 0 100600 -3028.2395 -3028.2395 -7.9234572e-08 5.748496e-07 -2.9799152e-07 -5.1456179e-07 -3028.2395 0 100671 -3028.2395 -3028.2395 1.2404167e-07 3.2147994e-07 1.1194378e-07 -6.1298704e-08 -3028.2395 0 Loop time of 1.20767 on 1 procs for 822 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 = -3028.23879323 -3028.2394679 -3028.2394679 Force two-norm initial, final = 1.88145 3.30897e-10 Force max component initial, final = 1.61645 3.04866e-10 Final line search alpha, max atom move = 1 3.04866e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95176 | 0.95176 | 0.95176 | 0.0 | 78.81 Neigh | 0.10855 | 0.10855 | 0.10855 | 0.0 | 8.99 Comm | 0.043567 | 0.043567 | 0.043567 | 0.0 | 3.61 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.06 Other | | 0.1029 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 100671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100671 -3028.3654 -3028.3654 -624.21063 593.62523 -752.776 -1713.4811 -3028.3654 0 100700 -3028.366 -3028.366 23.776347 4.0414592 25.43123 41.856352 -3028.366 0 100800 -3028.3661 -3028.3661 19.126666 18.237843 15.111719 24.030437 -3028.3661 0 100900 -3028.3661 -3028.3661 -0.42689871 -0.68606909 1.8936281 -2.4882551 -3028.3661 0 101000 -3028.3661 -3028.3661 0.077244654 -0.15992543 0.29806274 0.093596657 -3028.3661 0 101100 -3028.3661 -3028.3661 -0.00040482077 -0.0020463607 0.0013248128 -0.00049291437 -3028.3661 0 101200 -3028.3661 -3028.3661 -4.4253349e-06 -1.2704486e-05 1.0409432e-06 -1.6124623e-06 -3028.3661 0 101288 -3028.3661 -3028.3661 -2.5396344e-07 -7.2014763e-08 -1.3589189e-07 -5.5398366e-07 -3028.3661 0 Loop time of 0.900325 on 1 procs for 617 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 = -3028.36535426 -3028.36607559 -3028.36607559 Force two-norm initial, final = 1.93752 5.514e-10 Force max component initial, final = 1.62495 5.25363e-10 Final line search alpha, max atom move = 1 5.25363e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70622 | 0.70622 | 0.70622 | 0.0 | 78.44 Neigh | 0.085336 | 0.085336 | 0.085336 | 0.0 | 9.48 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 3.61 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.07557 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 101288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101288 -3028.4975 -3028.4975 -704.81581 538.7329 -792.96577 -1860.2146 -3028.4975 0 101300 -3028.4981 -3028.4981 53.549477 46.050935 -31.653618 146.25112 -3028.4981 0 101400 -3028.4983 -3028.4983 -22.048987 -39.22301 -32.190706 5.2667543 -3028.4983 0 101500 -3028.4983 -3028.4983 -1.7805467 -1.3519612 -1.9006356 -2.0890432 -3028.4983 0 101600 -3028.4983 -3028.4983 0.019362664 0.029114362 0.017201825 0.011771803 -3028.4983 0 101700 -3028.4983 -3028.4983 -0.00046871955 -0.001076799 0.00020446518 -0.00053382485 -3028.4983 0 101773 -3028.4983 -3028.4983 4.5284751e-08 1.0646399e-07 -1.3506955e-07 1.6445982e-07 -3028.4983 0 Loop time of 0.772244 on 1 procs for 485 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 = -3028.49748189 -3028.49828837 -3028.49828837 Force two-norm initial, final = 2.06225 3.4184e-10 Force max component initial, final = 1.76405 1.55959e-10 Final line search alpha, max atom move = 1 1.55959e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55632 | 0.55632 | 0.55632 | 0.0 | 72.04 Neigh | 0.12584 | 0.12584 | 0.12584 | 0.0 | 16.30 Comm | 0.029214 | 0.029214 | 0.029214 | 0.0 | 3.78 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.05 Other | | 0.06035 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101773 -3028.6349 -3028.6349 -732.25566 568.81054 -833.14787 -1932.4296 -3028.6349 0 101800 -3028.6357 -3028.6357 17.95135 16.268023 64.073556 -26.487529 -3028.6357 0 101900 -3028.6358 -3028.6358 0.46058431 -1.1832254 -35.47255 38.037529 -3028.6358 0 102000 -3028.6358 -3028.6358 -2.0125792 -2.7715909 -0.67045915 -2.5956877 -3028.6358 0 102100 -3028.6358 -3028.6358 -0.83872071 -1.0903374 -0.48839058 -0.93743417 -3028.6358 0 102200 -3028.6358 -3028.6358 -0.029267172 0.02369257 -0.14021522 0.028721134 -3028.6358 0 102300 -3028.6358 -3028.6358 -0.00086107399 -0.012592189 -0.010274201 0.020283168 -3028.6358 0 102400 -3028.6358 -3028.6358 -0.0010203942 -0.0043769013 0.0047256591 -0.0034099404 -3028.6358 0 102500 -3028.6358 -3028.6358 -4.0929869e-05 -4.2055883e-05 -3.8820965e-05 -4.1912758e-05 -3028.6358 0 102600 -3028.6358 -3028.6358 6.0888947e-08 1.3080527e-07 -1.2694375e-08 6.455595e-08 -3028.6358 0 102617 -3028.6358 -3028.6358 8.3351907e-08 1.7577757e-07 1.3975421e-07 -6.5476062e-08 -3028.6358 0 Loop time of 1.18964 on 1 procs for 844 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 = -3028.63492093 -3028.63579308 -3028.63579308 Force two-norm initial, final = 2.14783 2.4057e-10 Force max component initial, final = 1.83248 1.66679e-10 Final line search alpha, max atom move = 1 1.66679e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96342 | 0.96342 | 0.96342 | 0.0 | 80.98 Neigh | 0.07978 | 0.07978 | 0.07978 | 0.0 | 6.71 Comm | 0.041942 | 0.041942 | 0.041942 | 0.0 | 3.53 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.07 Other | | 0.1036 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102617 -3028.7774 -3028.7774 -758.15807 599.23065 -873.15035 -2000.5545 -3028.7774 0 102700 -3028.7783 -3028.7783 10.600154 10.447382 13.582322 7.7707574 -3028.7783 0 102800 -3028.7783 -3028.7783 -0.18344287 0.33658382 -0.51462083 -0.3722916 -3028.7783 0 102900 -3028.7783 -3028.7783 -0.097090194 -0.038471709 -0.022520125 -0.23027875 -3028.7783 0 103000 -3028.7783 -3028.7783 -0.0010316634 -0.0009258672 -0.001084375 -0.0010847479 -3028.7783 0 103100 -3028.7783 -3028.7783 3.1710534e-10 3.7418024e-08 4.6268609e-08 -8.2735317e-08 -3028.7783 0 103111 -3028.7783 -3028.7783 -2.9753229e-07 -3.9966027e-07 -4.2899365e-07 -6.3942956e-08 -3028.7783 0 Loop time of 0.761259 on 1 procs for 494 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 = -3028.77738328 -3028.77832006 -3028.77832006 Force two-norm initial, final = 2.22986 5.90403e-10 Force max component initial, final = 1.89703 4.06784e-10 Final line search alpha, max atom move = 1 4.06784e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56307 | 0.56307 | 0.56307 | 0.0 | 73.97 Neigh | 0.10758 | 0.10758 | 0.10758 | 0.0 | 14.13 Comm | 0.028604 | 0.028604 | 0.028604 | 0.0 | 3.76 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.06 Other | | 0.06142 | | | 8.07 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: 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 = 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 : 103111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103111 -3028.9246 -3028.9246 -782.37783 630.00555 -912.92698 -2064.2121 -3028.9246 0 103200 -3028.9256 -3028.9256 24.98614 100.19169 88.244026 -113.4773 -3028.9256 0 103300 -3028.9256 -3028.9256 -1.412072 -0.86055838 -2.2833464 -1.0923111 -3028.9256 0 103400 -3028.9256 -3028.9256 -0.0034956207 -0.0026973433 0.0071139273 -0.014903446 -3028.9256 0 103500 -3028.9256 -3028.9256 -0.00014433184 0.0008096727 -0.00094627544 -0.00029639278 -3028.9256 0 103582 -3028.9256 -3028.9256 2.0232317e-07 9.5297166e-08 2.2487226e-07 2.8680009e-07 -3028.9256 0 Loop time of 0.695835 on 1 procs for 471 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 = -3028.92457153 -3028.92557115 -3028.92557115 Force two-norm initial, final = 2.30802 6.6841e-10 Force max component initial, final = 1.95733 2.71951e-10 Final line search alpha, max atom move = 1 2.71951e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54214 | 0.54214 | 0.54214 | 0.0 | 77.91 Neigh | 0.069306 | 0.069306 | 0.069306 | 0.0 | 9.96 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 3.62 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.06 Other | | 0.05865 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103582 -3029.0762 -3029.0762 -804.75895 661.14568 -952.42465 -2122.9979 -3029.0762 0 103600 -3029.0771 -3029.0771 62.083017 68.552576 123.78976 -6.0932877 -3029.0771 0 103700 -3029.0772 -3029.0772 -3.5106969 2.6961519 -2.5249312 -10.703311 -3029.0772 0 103800 -3029.0772 -3029.0772 1.8501644 0.25608526 3.7015802 1.5928276 -3029.0772 0 103835 -3029.0772 -3029.0772 -0.0095091784 -0.029320273 0.058897386 -0.058104648 -3029.0772 0 Loop time of 0.437584 on 1 procs for 253 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 = -3029.07615749 -3029.07721737 -3029.07721737 Force two-norm initial, final = 2.38195 0.000137205 Force max component initial, final = 2.013 5.58446e-05 Final line search alpha, max atom move = 1 5.58446e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29109 | 0.29109 | 0.29109 | 0.0 | 66.52 Neigh | 0.097213 | 0.097213 | 0.097213 | 0.0 | 22.22 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 3.94 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.06 Other | | 0.03171 | | | 7.25 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: 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 = 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 : 103835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103835 -3029.2318 -3029.2318 -876.87479 673.18716 -1095.6877 -2208.1238 -3029.2318 0 103900 -3029.2329 -3029.2329 12.724086 57.734546 -3.7302643 -15.832025 -3029.2329 0 104000 -3029.2329 -3029.2329 -1.0003335 -0.030085739 -1.4967175 -1.4741972 -3029.2329 0 104100 -3029.2329 -3029.2329 -0.040277316 -0.08139889 0.14081661 -0.18024967 -3029.2329 0 104200 -3029.2329 -3029.2329 -0.02703933 -0.016142506 -0.035926383 -0.029049101 -3029.2329 0 104252 -3029.2329 -3029.2329 -1.5343805e-05 -3.4679868e-05 2.2634477e-05 -3.3986025e-05 -3029.2329 0 Loop time of 0.646042 on 1 procs for 417 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 = -3029.23178405 -3029.23291786 -3029.23291786 Force two-norm initial, final = 2.51162 4.93618e-07 Force max component initial, final = 2.09365 1.04269e-07 Final line search alpha, max atom move = 1 1.04269e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47578 | 0.47578 | 0.47578 | 0.0 | 73.65 Neigh | 0.09416 | 0.09416 | 0.09416 | 0.0 | 14.57 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 3.76 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.06 Other | | 0.0514 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 100 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 : 104252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104252 -3029.3912 -3029.3912 -843.58753 724.71399 -1030.9125 -2224.5641 -3029.3912 0 104300 -3029.3923 -3029.3923 35.300937 -56.695065 238.73672 -76.138843 -3029.3923 0 104400 -3029.3923 -3029.3923 18.084712 34.981571 -4.5784743 23.851041 -3029.3923 0 104500 -3029.3923 -3029.3923 -1.4948037 -3.9932402 -0.66862595 0.177455 -3029.3923 0 104600 -3029.3923 -3029.3923 0.063613675 0.10851448 0.16220883 -0.079882282 -3029.3923 0 104700 -3029.3923 -3029.3923 -0.0013057551 -0.0045471553 0.0020967524 -0.0014668625 -3029.3923 0 104800 -3029.3923 -3029.3923 -2.5221505e-07 -1.0365177e-06 4.1199677e-07 -1.3212417e-07 -3029.3923 0 104813 -3029.3923 -3029.3923 1.0701025e-07 5.3471818e-08 1.511754e-07 1.1638354e-07 -3029.3923 0 Loop time of 0.912218 on 1 procs for 561 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 = -3029.39116225 -3029.39233173 -3029.39233173 Force two-norm initial, final = 2.51623 2.48501e-10 Force max component initial, final = 2.10916 1.4333e-10 Final line search alpha, max atom move = 1 1.4333e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65393 | 0.65393 | 0.65393 | 0.0 | 71.69 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 16.52 Comm | 0.034978 | 0.034978 | 0.034978 | 0.0 | 3.83 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.06 Other | | 0.07197 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 104813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104813 -3029.5537 -3029.5537 -859.40535 756.99128 -1069.1833 -2266.024 -3029.5537 0 104900 -3029.5549 -3029.5549 -3.3470167 -12.02152 30.456868 -28.476398 -3029.5549 0 105000 -3029.5549 -3029.5549 2.285287 7.1908015 -1.2443211 0.90938045 -3029.5549 0 105100 -3029.5549 -3029.5549 -0.039547174 -0.095738697 0.086013455 -0.10891628 -3029.5549 0 105200 -3029.5549 -3029.5549 0.00083202947 0.0019838943 0.0022353933 -0.0017231992 -3029.5549 0 105256 -3029.5549 -3029.5549 -4.3331939e-07 1.2117019e-07 -3.3657732e-06 1.9446448e-06 -3029.5549 0 Loop time of 0.705856 on 1 procs for 443 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 = -3029.55372782 -3029.5549446 -3029.5549446 Force two-norm initial, final = 2.57523 3.78257e-09 Force max component initial, final = 2.1484 3.19098e-09 Final line search alpha, max atom move = 1 3.19098e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51663 | 0.51663 | 0.51663 | 0.0 | 73.19 Neigh | 0.10579 | 0.10579 | 0.10579 | 0.0 | 14.99 Comm | 0.026395 | 0.026395 | 0.026395 | 0.0 | 3.74 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.06 Other | | 0.05653 | | | 8.01 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: 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 = 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 : 105256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105256 -3029.719 -3029.719 -872.64504 789.64745 -1106.8826 -2300.6999 -3029.719 0 105300 -3029.7202 -3029.7202 -25.937376 98.333644 -315.84154 139.69577 -3029.7202 0 105400 -3029.7203 -3029.7203 6.6532136 -2.6688647 11.47607 11.152436 -3029.7203 0 105500 -3029.7203 -3029.7203 0.99500071 1.4888041 0.18022532 1.3159727 -3029.7203 0 105600 -3029.7203 -3029.7203 0.20226524 0.25511791 0.21405223 0.13762557 -3029.7203 0 105700 -3029.7203 -3029.7203 -1.1098154e-05 -8.4120347e-05 -7.7658958e-05 0.00012848484 -3029.7203 0 105795 -3029.7203 -3029.7203 -1.1017767e-07 2.5292153e-08 8.5408657e-08 -4.4123382e-07 -3029.7203 0 Loop time of 0.846524 on 1 procs for 539 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.71902112 -3029.72027901 -3029.72027901 Force two-norm initial, final = 2.62841 4.97991e-10 Force max component initial, final = 2.18119 4.18318e-10 Final line search alpha, max atom move = 1 4.18318e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62333 | 0.62333 | 0.62333 | 0.0 | 73.63 Neigh | 0.12267 | 0.12267 | 0.12267 | 0.0 | 14.49 Comm | 0.032143 | 0.032143 | 0.032143 | 0.0 | 3.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.06 Other | | 0.06777 | | | 8.01 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: 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 = 130 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105795 -3029.8865 -3029.8865 -883.09206 822.67591 -1143.9144 -2328.0377 -3029.8865 0 105800 -3029.8874 -3029.8874 512.14548 1784.9797 -112.51867 -136.02457 -3029.8874 0 105900 -3029.8878 -3029.8878 31.774243 53.149737 8.6571072 33.515884 -3029.8878 0 106000 -3029.8878 -3029.8878 0.17683381 0.22267671 0.19028257 0.11754214 -3029.8878 0 106100 -3029.8878 -3029.8878 -0.00010568287 -0.00050965135 0.0010822496 -0.00088964688 -3029.8878 0 106200 -3029.8878 -3029.8878 8.4708266e-07 -4.516322e-06 -6.791452e-06 1.3849022e-05 -3029.8878 0 106282 -3029.8878 -3029.8878 -2.6522694e-07 -9.7019623e-07 -2.1133224e-07 3.8584764e-07 -3029.8878 0 Loop time of 0.75923 on 1 procs for 487 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3029.88652206 -3029.8878139 -3029.8878139 Force two-norm initial, final = 2.67534 1.01964e-09 Force max component initial, final = 2.20703 9.19714e-10 Final line search alpha, max atom move = 1 9.19714e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56985 | 0.56985 | 0.56985 | 0.0 | 75.06 Neigh | 0.097812 | 0.097812 | 0.097812 | 0.0 | 12.88 Comm | 0.028413 | 0.028413 | 0.028413 | 0.0 | 3.74 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.07 Other | | 0.06257 | | | 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: 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 = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106282 -3030.0557 -3030.0557 -890.52028 856.06454 -1180.1722 -2347.4532 -3030.0557 0 106300 -3030.0568 -3030.0568 -7.6887575 -47.386599 447.73365 -423.41332 -3030.0568 0 106400 -3030.057 -3030.057 -12.616952 -17.103139 -15.488449 -5.2592691 -3030.057 0 106500 -3030.057 -3030.057 -5.1545526 -11.249473 -4.0134271 -0.20075736 -3030.057 0 106587 -3030.057 -3030.057 0.18499515 0.017139397 0.50395555 0.033890511 -3030.057 0 Loop time of 0.54006 on 1 procs for 305 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 = -3030.05566441 -3030.05698204 -3030.05698204 Force two-norm initial, final = 2.71555 0.000488524 Force max component initial, final = 2.22536 0.000477735 Final line search alpha, max atom move = 1 0.000477735 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.359 | 0.359 | 0.359 | 0.0 | 66.48 Neigh | 0.11931 | 0.11931 | 0.11931 | 0.0 | 22.09 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 4.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.06 Other | | 0.03964 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106587 -3030.2259 -3030.2259 -946.35601 861.91117 -1217.9393 -2483.0399 -3030.2259 0 106600 -3030.227 -3030.227 55.733907 -77.418135 93.651859 150.968 -3030.227 0 106700 -3030.2273 -3030.2273 -89.01202 -136.06951 -43.228683 -87.737869 -3030.2273 0 106800 -3030.2273 -3030.2273 0.66543482 -2.7805403 3.7214646 1.0553802 -3030.2273 0 106900 -3030.2273 -3030.2273 -0.037949049 0.017673073 -0.12743843 -0.0040817885 -3030.2273 0 106963 -3030.2273 -3030.2273 -0.0012205621 -0.0064995996 0.0010982011 0.0017397121 -3030.2273 0 Loop time of 0.788416 on 1 procs for 376 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 = -3030.22588807 -3030.22725857 -3030.22725857 Force two-norm initial, final = 2.84001 1.95744e-05 Force max component initial, final = 2.35381 6.16093e-06 Final line search alpha, max atom move = 1 6.16093e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5727 | 0.5727 | 0.5727 | 0.0 | 72.64 Neigh | 0.10167 | 0.10167 | 0.10167 | 0.0 | 12.90 Comm | 0.027872 | 0.027872 | 0.027872 | 0.0 | 3.54 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.05 Other | | 0.08567 | | | 10.87 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: 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 = 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 : 106963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106963 -3030.3966 -3030.3966 -895.74469 924.09732 -1250.1823 -2361.1491 -3030.3966 0 107000 -3030.3978 -3030.3978 328.54567 144.49563 319.8111 521.33027 -3030.3978 0 107100 -3030.3979 -3030.3979 -15.008063 0.63107045 -4.5966002 -41.058659 -3030.3979 0 107200 -3030.3979 -3030.3979 0.069119316 0.24791592 0.63269966 -0.67325764 -3030.3979 0 107300 -3030.3979 -3030.3979 -0.0017824969 -0.0057455531 -0.0050591431 0.0054572056 -3030.3979 0 107400 -3030.3979 -3030.3979 3.4619062e-05 -8.720773e-05 -0.00010016065 0.00029122557 -3030.3979 0 107422 -3030.3979 -3030.3979 5.9169874e-07 5.0549228e-06 5.4364287e-06 -8.7162553e-06 -3030.3979 0 Loop time of 0.89962 on 1 procs for 459 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 = -3030.39658802 -3030.39792954 -3030.39792954 Force two-norm initial, final = 2.77508 2.01318e-08 Force max component initial, final = 2.23818 8.26237e-09 Final line search alpha, max atom move = 1 8.26237e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60764 | 0.60764 | 0.60764 | 0.0 | 67.54 Neigh | 0.18876 | 0.18876 | 0.18876 | 0.0 | 20.98 Comm | 0.032364 | 0.032364 | 0.032364 | 0.0 | 3.60 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.07025 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 107422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107422 -3030.5669 -3030.5669 -892.65425 958.44025 -1283.3823 -2353.0207 -3030.5669 0 107500 -3030.5682 -3030.5682 -146.44263 -105.66878 -105.12188 -228.53724 -3030.5682 0 107600 -3030.5682 -3030.5682 -2.1906017 -2.5333824 -5.6655972 1.6271745 -3030.5682 0 107700 -3030.5682 -3030.5682 0.058080173 0.010672137 -0.063443351 0.22701173 -3030.5682 0 107800 -3030.5682 -3030.5682 -0.052334713 -0.13931021 0.21805762 -0.23575155 -3030.5682 0 107900 -3030.5682 -3030.5682 0.00040195808 0.0002961593 0.00056069068 0.00034902426 -3030.5682 0 107977 -3030.5682 -3030.5682 1.2242792e-07 -8.5152973e-07 3.8764575e-07 8.3116775e-07 -3030.5682 0 Loop time of 1.08254 on 1 procs for 555 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3030.56689489 -3030.56823227 -3030.56823227 Force two-norm initial, final = 2.79239 1.66586e-09 Force max component initial, final = 2.23039 8.07099e-10 Final line search alpha, max atom move = 1 8.07099e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81214 | 0.81214 | 0.81214 | 0.0 | 75.02 Neigh | 0.13497 | 0.13497 | 0.13497 | 0.0 | 12.47 Comm | 0.047244 | 0.047244 | 0.047244 | 0.0 | 4.36 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.08745 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 126 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 : 107977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107977 -3030.7362 -3030.7362 -859.84426 987.89867 -1387.8534 -2179.578 -3030.7362 0 108000 -3030.7373 -3030.7373 75.061357 29.639367 64.887282 130.65742 -3030.7373 0 108100 -3030.7375 -3030.7375 -16.300827 4.5026378 -10.218438 -43.186681 -3030.7375 0 108200 -3030.7375 -3030.7375 0.71176191 0.52824907 3.960042 -2.3530053 -3030.7375 0 108300 -3030.7375 -3030.7375 0.59616539 0.93594814 0.49803662 0.35451142 -3030.7375 0 108400 -3030.7375 -3030.7375 0.0019126549 0.0090551847 0.011409472 -0.014726692 -3030.7375 0 108500 -3030.7375 -3030.7375 0.00023956677 2.4039347e-05 -0.0011867716 0.0018814326 -3030.7375 0 108600 -3030.7375 -3030.7375 -2.1916537e-06 -4.2637834e-07 -4.1691356e-06 -1.9794472e-06 -3030.7375 0 108618 -3030.7375 -3030.7375 5.7532982e-07 2.5145659e-07 5.8241429e-07 8.9211857e-07 -3030.7375 0 Loop time of 1.32808 on 1 procs for 641 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 = -3030.73615238 -3030.73747642 -3030.73747642 Force two-norm initial, final = 2.71771 1.07485e-09 Force max component initial, final = 2.06591 8.45601e-10 Final line search alpha, max atom move = 1 8.45601e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 78.73 Neigh | 0.12096 | 0.12096 | 0.12096 | 0.0 | 9.11 Comm | 0.041354 | 0.041354 | 0.041354 | 0.0 | 3.11 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.05 Other | | 0.1193 | | | 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: 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 = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108618 -3030.9036 -3030.9036 -797.14633 1074.5164 -1346.3688 -2119.5866 -3030.9036 0 108700 -3030.9049 -3030.9049 -199.46811 -177.00169 -329.41061 -91.992032 -3030.9049 0 108800 -3030.9049 -3030.9049 -1.9498462 -7.9084375 2.828976 -0.77007709 -3030.9049 0 108900 -3030.9049 -3030.9049 -0.066117753 -0.22896238 -0.24839183 0.27900095 -3030.9049 0 109000 -3030.9049 -3030.9049 0.0052108862 -0.029851532 -0.090709269 0.13619346 -3030.9049 0 109100 -3030.9049 -3030.9049 3.8326411e-05 -6.991475e-05 0.0001952221 -1.0328116e-05 -3030.9049 0 109187 -3030.9049 -3030.9049 -1.2980657e-05 2.1224511e-05 -0.00016625686 0.00010609038 -3030.9049 0 Loop time of 1.14642 on 1 procs for 569 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 = -3030.90364054 -3030.90488418 -3030.90488418 Force two-norm initial, final = 2.68277 1.89885e-07 Force max component initial, final = 2.00897 1.57579e-07 Final line search alpha, max atom move = 1 1.57579e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86816 | 0.86816 | 0.86816 | 0.0 | 75.73 Neigh | 0.13422 | 0.13422 | 0.13422 | 0.0 | 11.71 Comm | 0.052824 | 0.052824 | 0.052824 | 0.0 | 4.61 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.06 Other | | 0.09044 | | | 7.89 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: 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 = 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 : 109187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109187 -3031.0682 -3031.0682 -858.62105 1062.3705 -1374.6904 -2263.5432 -3031.0682 0 109200 -3031.0693 -3031.0693 54.260204 -173.95724 348.9135 -12.175647 -3031.0693 0 109300 -3031.0695 -3031.0695 68.179751 160.41889 -22.657477 66.777834 -3031.0695 0 109400 -3031.0695 -3031.0695 -5.227232 -12.023346 -2.9686651 -0.68968507 -3031.0695 0 109500 -3031.0695 -3031.0695 -0.7284002 -0.62085499 -0.25310186 -1.3112437 -3031.0695 0 109600 -3031.0695 -3031.0695 -0.07233319 -0.12753356 -0.0033978548 -0.08606815 -3031.0695 0 109700 -3031.0695 -3031.0695 -0.0001315196 -0.00010498446 -0.00016561786 -0.00012395646 -3031.0695 0 109800 -3031.0695 -3031.0695 1.5287839e-06 3.3143128e-06 2.2411904e-06 -9.6915134e-07 -3031.0695 0 109836 -3031.0695 -3031.0695 -8.2774549e-08 -4.1074508e-08 -1.7680913e-07 -3.0440007e-08 -3031.0695 0 Loop time of 1.58013 on 1 procs for 649 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 = -3031.06821862 -3031.06947216 -3031.06947216 Force two-norm initial, final = 2.79209 2.50544e-10 Force max component initial, final = 2.14535 1.67575e-10 Final line search alpha, max atom move = 1 1.67575e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 75.18 Neigh | 0.18082 | 0.18082 | 0.18082 | 0.0 | 11.44 Comm | 0.053267 | 0.053267 | 0.053267 | 0.0 | 3.37 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.1572 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109836 -3031.2291 -3031.2291 -837.82981 1097.2636 -1401.6417 -2209.1113 -3031.2291 0 109900 -3031.2302 -3031.2302 106.98012 35.301641 165.12872 120.50999 -3031.2302 0 110000 -3031.2303 -3031.2303 1.7232489 2.2110485 -0.55832085 3.5170189 -3031.2303 0 110100 -3031.2303 -3031.2303 -1.3722928 -1.723763 -0.72333826 -1.6697771 -3031.2303 0 110200 -3031.2303 -3031.2303 -0.0053202896 -0.017859951 0.0082336655 -0.0063345833 -3031.2303 0 110300 -3031.2303 -3031.2303 -0.00066244276 -0.0012025988 -0.0051523555 0.004367626 -3031.2303 0 110400 -3031.2303 -3031.2303 -7.5262228e-05 0.00057062696 -0.00052858011 -0.00026783353 -3031.2303 0 110500 -3031.2303 -3031.2303 -0.00046253031 -0.00026744385 0.00017061518 -0.0012907623 -3031.2303 0 110600 -3031.2303 -3031.2303 -9.619242e-07 -1.6963032e-08 -2.0215977e-06 -8.4721189e-07 -3031.2303 0 110700 -3031.2303 -3031.2303 9.2391174e-08 -1.3326531e-07 3.1179996e-07 9.8638873e-08 -3031.2303 0 110704 -3031.2303 -3031.2303 1.6824802e-07 1.1896663e-07 1.7946594e-07 2.0631148e-07 -3031.2303 0 Loop time of 1.94294 on 1 procs for 868 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3031.22906209 -3031.23026257 -3031.23026257 Force two-norm initial, final = 2.77302 3.39657e-10 Force max component initial, final = 2.09369 1.95534e-10 Final line search alpha, max atom move = 1 1.95534e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 75.28 Neigh | 0.20474 | 0.20474 | 0.20474 | 0.0 | 10.54 Comm | 0.066263 | 0.066263 | 0.066263 | 0.0 | 3.41 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.06 Other | | 0.2078 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 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 : 110704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110704 -3031.3851 -3031.3851 -811.944 1132.0908 -1426.5763 -2141.3465 -3031.3851 0 110800 -3031.3863 -3031.3863 -19.862865 -20.477404 -16.046715 -23.064477 -3031.3863 0 110900 -3031.3863 -3031.3863 -0.88777049 -9.2557345 -0.78344989 7.3758729 -3031.3863 0 111000 -3031.3863 -3031.3863 0.21703606 0.518462 -0.15039145 0.28303764 -3031.3863 0 111100 -3031.3863 -3031.3863 -0.00073117912 -0.0032441756 -0.022147858 0.023198497 -3031.3863 0 111200 -3031.3863 -3031.3863 -4.6523223e-06 -4.061923e-05 -2.4400822e-05 5.1063085e-05 -3031.3863 0 111253 -3031.3863 -3031.3863 8.4005917e-06 2.8692353e-07 7.7759053e-05 -5.2844202e-05 -3031.3863 0 Loop time of 1.76701 on 1 procs for 549 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 = -3031.38512417 -3031.38625911 -3031.38625911 Force two-norm initial, final = 2.7442 9.77829e-08 Force max component initial, final = 2.0294 7.36935e-08 Final line search alpha, max atom move = 1 7.36935e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3421 | 1.3421 | 1.3421 | 0.0 | 75.96 Neigh | 0.16271 | 0.16271 | 0.16271 | 0.0 | 9.21 Comm | 0.081334 | 0.081334 | 0.081334 | 0.0 | 4.60 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.04 Other | | 0.18 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111253 -3031.5355 -3031.5355 -832.71383 1044.8121 -1475.5021 -2067.4516 -3031.5355 0 111300 -3031.5365 -3031.5365 -70.763621 -168.73656 74.106345 -117.66065 -3031.5365 0 111400 -3031.5365 -3031.5365 -4.6091669 -3.7742441 -1.4137011 -8.6395555 -3031.5365 0 111500 -3031.5365 -3031.5365 -0.21069801 -0.21748914 -0.20151951 -0.21308538 -3031.5365 0 111600 -3031.5365 -3031.5365 -2.6392971e-05 -0.00024911779 -0.00031958309 0.00048952197 -3031.5365 0 111700 -3031.5365 -3031.5365 4.2657737e-08 3.4520469e-07 -9.7091295e-07 7.5368147e-07 -3031.5365 0 111723 -3031.5365 -3031.5365 -1.3446751e-07 -2.0598391e-07 -1.3616992e-07 -6.1248706e-08 -3031.5365 0 Loop time of 1.58616 on 1 procs for 470 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 = -3031.53547739 -3031.53653908 -3031.53653908 Force two-norm initial, final = 2.6794 3.08464e-10 Force max component initial, final = 1.9593 1.95195e-10 Final line search alpha, max atom move = 1 1.95195e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 74.18 Neigh | 0.19907 | 0.19907 | 0.19907 | 0.0 | 12.55 Comm | 0.05747 | 0.05747 | 0.05747 | 0.0 | 3.62 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.1524 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 111723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111723 -3031.679 -3031.679 -744.34432 1200.2195 -1469.9646 -1963.2879 -3031.679 0 111800 -3031.6799 -3031.6799 263.36932 417.30126 281.23808 91.568627 -3031.6799 0 111900 -3031.68 -3031.68 -5.0357183 -5.7233086 -3.5283674 -5.855479 -3031.68 0 112000 -3031.68 -3031.68 0.0046820659 0.022680104 -0.0079853542 -0.00064855196 -3031.68 0 112100 -3031.68 -3031.68 6.797529e-07 7.05124e-05 -8.2114774e-05 1.3641632e-05 -3031.68 0 112200 -3031.68 -3031.68 -6.1435979e-07 -6.3505655e-07 -1.0153659e-06 -1.9265693e-07 -3031.68 0 112288 -3031.68 -3031.68 4.8208717e-08 1.0294765e-07 -2.1486526e-08 6.3165025e-08 -3031.68 0 Loop time of 1.98182 on 1 procs for 565 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 = -3031.67899402 -3031.67996303 -3031.67996303 Force two-norm initial, final = 2.65733 1.51451e-10 Force max component initial, final = 1.86053 9.75525e-11 Final line search alpha, max atom move = 1 9.75525e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 72.74 Neigh | 0.25948 | 0.25948 | 0.25948 | 0.0 | 13.09 Comm | 0.096919 | 0.096919 | 0.096919 | 0.0 | 4.89 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.03 Other | | 0.1831 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 112288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112288 -3031.8144 -3031.8144 -701.7257 1234.0848 -1487.6403 -1851.6216 -3031.8144 0 112300 -3031.8151 -3031.8151 -83.402836 -61.892377 -100.04772 -88.268408 -3031.8151 0 112400 -3031.8153 -3031.8153 7.6015054 12.32222 4.0587638 6.4235328 -3031.8153 0 112500 -3031.8153 -3031.8153 -0.68584207 -0.9518018 -0.70507066 -0.40065376 -3031.8153 0 112600 -3031.8153 -3031.8153 3.1208994e-05 0.00016675401 -0.00016006577 8.6938738e-05 -3031.8153 0 112700 -3031.8153 -3031.8153 6.1726859e-07 -2.1106622e-06 3.4808197e-06 4.8164823e-07 -3031.8153 0 112782 -3031.8153 -3031.8153 -3.0394337e-08 -1.3944957e-10 -5.3372798e-08 -3.7670762e-08 -3031.8153 0 Loop time of 1.65633 on 1 procs for 494 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 = -3031.81443396 -3031.81530491 -3031.81530491 Force two-norm initial, final = 2.59994 6.54333e-11 Force max component initial, final = 1.75465 5.05779e-11 Final line search alpha, max atom move = 1 5.05779e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3272 | 1.3272 | 1.3272 | 0.0 | 80.13 Neigh | 0.15004 | 0.15004 | 0.15004 | 0.0 | 9.06 Comm | 0.058469 | 0.058469 | 0.058469 | 0.0 | 3.53 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Other | | 0.12 | | | 7.24 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: 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 = 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 : 112782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112782 -3031.9406 -3031.9406 -653.12013 1267.314 -1502.4802 -1724.1942 -3031.9406 0 112800 -3031.9413 -3031.9413 -49.634703 -62.629279 -87.7371 1.4622703 -3031.9413 0 112900 -3031.9414 -3031.9414 -4.5437186 1.2659017 3.5141972 -18.411255 -3031.9414 0 113000 -3031.9414 -3031.9414 -1.4042696 -1.5032937 -1.1112509 -1.5982643 -3031.9414 0 113100 -3031.9414 -3031.9414 0.085867181 0.21672536 0.10222801 -0.061351824 -3031.9414 0 113200 -3031.9414 -3031.9414 -0.0010221081 2.2215146e-05 -0.00092743718 -0.0021611023 -3031.9414 0 113300 -3031.9414 -3031.9414 -6.1234204e-07 1.2234193e-06 -2.1455977e-06 -9.1484772e-07 -3031.9414 0 113380 -3031.9414 -3031.9414 1.2368623e-08 -5.1174037e-08 2.7974767e-08 6.0305139e-08 -3031.9414 0 Loop time of 1.68139 on 1 procs for 598 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 = -3031.94061855 -3031.94138383 -3031.94138383 Force two-norm initial, final = 2.53414 1.00832e-10 Force max component initial, final = 1.63385 5.71459e-11 Final line search alpha, max atom move = 1 5.71459e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 78.20 Neigh | 0.16972 | 0.16972 | 0.16972 | 0.0 | 10.09 Comm | 0.056214 | 0.056214 | 0.056214 | 0.0 | 3.34 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.04 Other | | 0.1399 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 113380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113380 -3032.0563 -3032.0563 -598.37876 1299.7142 -1514.2801 -1580.5704 -3032.0563 0 113400 -3032.0569 -3032.0569 257.60213 270.35891 354.96326 147.4842 -3032.0569 0 113500 -3032.057 -3032.057 -4.2921332 -0.60536148 -12.929716 0.65867782 -3032.057 0 113600 -3032.057 -3032.057 0.032852432 -0.050629147 0.14670425 0.0024821896 -3032.057 0 113700 -3032.057 -3032.057 0.0020513659 0.0031129106 0.004948135 -0.0019069478 -3032.057 0 113755 -3032.057 -3032.057 -1.1613035e-05 -0.00010319501 -0.00011455055 0.00018290645 -3032.057 0 Loop time of 1.15436 on 1 procs for 375 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 = -3032.05633408 -3032.05698861 -3032.05698861 Force two-norm initial, final = 2.46114 2.74048e-07 Force max component initial, final = 1.49772 1.7332e-07 Final line search alpha, max atom move = 1 1.7332e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9087 | 0.9087 | 0.9087 | 0.0 | 78.72 Neigh | 0.086479 | 0.086479 | 0.086479 | 0.0 | 7.49 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 2.27 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.04 Other | | 0.1324 | | | 11.47 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: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 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 : 113755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113755 -3032.1603 -3032.1603 -537.39788 1331.0713 -1522.8431 -1420.4219 -3032.1603 0 113800 -3032.1609 -3032.1609 -19.963513 18.854486 40.366178 -119.1112 -3032.1609 0 113900 -3032.1609 -3032.1609 0.15319752 -5.9693207 2.4990938 3.9298195 -3032.1609 0 114000 -3032.1609 -3032.1609 0.46698432 0.96891902 0.8238053 -0.39177135 -3032.1609 0 114100 -3032.1609 -3032.1609 0.00047958882 -0.0024406523 0.00010215352 0.0037772652 -3032.1609 0 114200 -3032.1609 -3032.1609 6.9881483e-08 8.6352911e-07 -5.6883398e-07 -8.5050683e-08 -3032.1609 0 114225 -3032.1609 -3032.1609 3.4574519e-08 1.4207607e-07 5.6894909e-08 -9.5247417e-08 -3032.1609 0 Loop time of 1.61744 on 1 procs for 470 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 = -3032.16034555 -3032.16088736 -3032.16088736 Force two-norm initial, final = 2.38271 3.14789e-10 Force max component initial, final = 1.44298 1.34617e-10 Final line search alpha, max atom move = 1 1.34617e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 72.43 Neigh | 0.22663 | 0.22663 | 0.22663 | 0.0 | 14.01 Comm | 0.077606 | 0.077606 | 0.077606 | 0.0 | 4.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.03 Other | | 0.141 | | | 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: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 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 : 114225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114225 -3032.2514 -3032.2514 -470.12729 1361.1511 -1527.9841 -1243.5489 -3032.2514 0 114300 -3032.2518 -3032.2518 -75.281479 -71.467654 -126.95773 -27.419056 -3032.2518 0 114400 -3032.2518 -3032.2518 -2.2234801 -0.99533079 -4.2743014 -1.4008082 -3032.2518 0 114473 -3032.2518 -3032.2518 -0.025334403 0.039996105 -0.082287056 -0.033712259 -3032.2518 0 Loop time of 0.934416 on 1 procs for 248 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 = -3032.25140811 -3032.25183892 -3032.25183892 Force two-norm initial, final = 2.30131 0.000190592 Force max component initial, final = 1.44782 7.79718e-05 Final line search alpha, max atom move = 1 7.79718e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61333 | 0.61333 | 0.61333 | 0.0 | 65.64 Neigh | 0.18372 | 0.18372 | 0.18372 | 0.0 | 19.66 Comm | 0.048306 | 0.048306 | 0.048306 | 0.0 | 5.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.03 Other | | 0.08872 | | | 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: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114473 -3032.3283 -3032.3283 -396.60286 1389.7349 -1529.6127 -1049.9308 -3032.3283 0 114500 -3032.3286 -3032.3286 36.430266 193.00781 20.691869 -104.40888 -3032.3286 0 114600 -3032.3286 -3032.3286 -2.6581146 0.61921242 -5.984367 -2.6091893 -3032.3286 0 114700 -3032.3286 -3032.3286 0.35718458 -0.1514259 0.46811875 0.75486087 -3032.3286 0 114800 -3032.3286 -3032.3286 0.0028498057 -0.004846621 0.0055151542 0.0078808838 -3032.3286 0 114840 -3032.3286 -3032.3286 1.2154879e-05 0.00025308479 0.00022883226 -0.00044545241 -3032.3286 0 Loop time of 1.24629 on 1 procs for 367 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 = -3032.32827991 -3032.32860597 -3032.32860597 Force two-norm initial, final = 2.22032 7.46746e-07 Force max component initial, final = 1.44934 4.22078e-07 Final line search alpha, max atom move = 1 4.22078e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93759 | 0.93759 | 0.93759 | 0.0 | 75.23 Neigh | 0.14518 | 0.14518 | 0.14518 | 0.0 | 11.65 Comm | 0.062083 | 0.062083 | 0.062083 | 0.0 | 4.98 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.03 Other | | 0.1009 | | | 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: 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 = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114840 -3032.3897 -3032.3897 -316.83351 1416.4445 -1527.3505 -839.59453 -3032.3897 0 114900 -3032.39 -3032.39 -8.5246256 15.766383 -35.189686 -6.1505736 -3032.39 0 115000 -3032.39 -3032.39 -0.18941499 -0.081938261 -0.32771306 -0.15859363 -3032.39 0 115003 -3032.39 -3032.39 -0.46503706 -1.2382969 -0.39698586 0.24017161 -3032.39 0 Loop time of 0.416534 on 1 procs for 163 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 = -3032.38973812 -3032.38996972 -3032.38996972 Force two-norm initial, final = 2.14382 0.00133809 Force max component initial, final = 1.44717 0.00117323 Final line search alpha, max atom move = 1 0.00117323 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28645 | 0.28645 | 0.28645 | 0.0 | 68.77 Neigh | 0.077207 | 0.077207 | 0.077207 | 0.0 | 18.54 Comm | 0.012121 | 0.012121 | 0.012121 | 0.0 | 2.91 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.04 Other | | 0.04053 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115003 -3032.4346 -3032.4346 -231.51842 1439.8806 -1521.7293 -612.70653 -3032.4346 0 115100 -3032.4347 -3032.4347 -6.9228 -7.8398737 -2.4761927 -10.452334 -3032.4347 0 115200 -3032.4347 -3032.4347 -0.032504917 0.21065048 0.073557773 -0.381723 -3032.4347 0 115300 -3032.4347 -3032.4347 0.12421001 -0.067027216 -0.24015401 0.67981125 -3032.4347 0 115400 -3032.4347 -3032.4347 -0.020232393 -0.020337645 -0.012326392 -0.028033144 -3032.4347 0 115467 -3032.4347 -3032.4347 1.6105963e-05 -4.7391369e-05 6.6977253e-05 2.8732004e-05 -3032.4347 0 Loop time of 0.903001 on 1 procs for 464 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 = -3032.43459344 -3032.43474621 -3032.43474621 Force two-norm initial, final = 2.07683 1.38508e-07 Force max component initial, final = 1.44183 6.34628e-08 Final line search alpha, max atom move = 1 6.34628e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71469 | 0.71469 | 0.71469 | 0.0 | 79.15 Neigh | 0.05285 | 0.05285 | 0.05285 | 0.0 | 5.85 Comm | 0.050529 | 0.050529 | 0.050529 | 0.0 | 5.60 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.08434 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 115467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115467 -3032.4617 -3032.4617 -139.47101 1463.3701 -1511.3344 -370.4487 -3032.4617 0 115500 -3032.4618 -3032.4618 8.1022226 28.925755 -26.355935 21.736848 -3032.4618 0 115600 -3032.4618 -3032.4618 -8.105249 -12.629119 -11.20194 -0.4846874 -3032.4618 0 115700 -3032.4618 -3032.4618 0.09651598 -0.34775665 0.71760497 -0.080300385 -3032.4618 0 115800 -3032.4618 -3032.4618 6.289382e-05 3.2526323e-05 3.0130425e-05 0.00012602471 -3032.4618 0 115900 -3032.4618 -3032.4618 -1.5999955e-06 -5.3317928e-06 1.7818425e-06 -1.2500362e-06 -3032.4618 0 115913 -3032.4618 -3032.4618 1.0190488e-07 -1.6835982e-07 3.5728309e-07 1.1679136e-07 -3032.4618 0 Loop time of 1.14336 on 1 procs for 446 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 = -3032.46170697 -3032.46180355 -3032.46180355 Force two-norm initial, final = 2.02716 1.31342e-09 Force max component initial, final = 1.43197 3.38534e-10 Final line search alpha, max atom move = 1 3.38534e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86938 | 0.86938 | 0.86938 | 0.0 | 76.04 Neigh | 0.15289 | 0.15289 | 0.15289 | 0.0 | 13.37 Comm | 0.028941 | 0.028941 | 0.028941 | 0.0 | 2.53 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.04 Other | | 0.09151 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 115913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115913 -3032.47 -3032.47 -42.424363 1482.9517 -1497.3699 -112.85484 -3032.47 0 116000 -3032.4701 -3032.4701 0.43930874 2.2710429 1.551566 -2.5046826 -3032.4701 0 116100 -3032.4701 -3032.4701 0.012623735 0.02490697 0.0072022987 0.0057619357 -3032.4701 0 116200 -3032.4701 -3032.4701 9.1560817e-05 0.00031113992 0.0001456218 -0.00018207927 -3032.4701 0 116228 -3032.4701 -3032.4701 6.1136209e-05 -3.7303247e-06 3.5811821e-05 0.00015132713 -3032.4701 0 Loop time of 0.703184 on 1 procs for 315 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 = -3032.4700133 -3032.47008012 -3032.47008012 Force two-norm initial, final = 1.99992 1.58394e-07 Force max component initial, final = 1.41873 1.4338e-07 Final line search alpha, max atom move = 1 1.4338e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60189 | 0.60189 | 0.60189 | 0.0 | 85.59 Neigh | 0.009871 | 0.009871 | 0.009871 | 0.0 | 1.40 Comm | 0.016177 | 0.016177 | 0.016177 | 0.0 | 2.30 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.05 Other | | 0.07482 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 10 Dangerous builds = 5 All done Total wall time: 0:03:40 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, 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 -2974.4643 -2974.4643 282441.19 -22291.721 -22291.721 891907.01 -2974.4643 0 100 -3020.4245 -3020.4245 6018.1532 9013.4754 14969.523 -5928.5384 -3020.4245 0 200 -3020.6143 -3020.6143 -3546.8193 -5882.9356 -2038.1575 -2719.3649 -3020.6143 0 300 -3020.7199 -3020.7199 48.137365 49.390867 16.020403 79.000823 -3020.7199 0 400 -3020.72 -3020.72 -67.470698 -35.723765 114.86819 -281.55652 -3020.72 0 500 -3020.7201 -3020.7201 -6.6320763 -9.0456457 -5.4684791 -5.3821042 -3020.7201 0 600 -3029.1296 -3029.1296 -4645.8413 1846.1193 -8032.8884 -7750.7548 -3029.1296 0 700 -3030.264 -3030.264 2841.0429 -1226.8965 -2960.071 12710.096 -3030.264 0 800 -3031.0758 -3031.0758 1860.0855 950.30304 3038.1004 1591.8531 -3031.0758 0 900 -3031.3428 -3031.3428 -3201.3558 -7431.1236 944.85866 -3117.8025 -3031.3428 0 1000 -3031.6274 -3031.6274 276.23003 -954.45385 -1258.2471 3041.391 -3031.6274 0 1100 -3031.6735 -3031.6735 392.72107 2666.6793 -5111.551 3623.0348 -3031.6735 0 1200 -3031.712 -3031.712 270.07451 52.747224 -453.03904 1210.5154 -3031.712 0 1300 -3031.7133 -3031.7133 -370.4524 -514.9529 -373.16167 -223.24261 -3031.7133 0 1400 -3031.7135 -3031.7135 33.946308 -50.484121 3.1884607 149.13458 -3031.7135 0 1500 -3031.7136 -3031.7136 18.300465 8.7926153 0.32490542 45.783875 -3031.7136 0 1600 -3031.7136 -3031.7136 23.661029 85.092929 -83.368345 69.258503 -3031.7136 0 1700 -3031.7136 -3031.7136 -3.2842914 35.909015 -24.400471 -21.361418 -3031.7136 0 1800 -3031.7136 -3031.7136 4.918638 6.2895068 -0.51167862 8.9780858 -3031.7136 0 1900 -3031.7136 -3031.7136 -8.7019785 -0.1271494 -15.930334 -10.048452 -3031.7136 0 2000 -3031.7136 -3031.7136 0.76942373 -0.0090558192 4.9510145 -2.6336875 -3031.7136 0 2100 -3031.7136 -3031.7136 0.20368476 1.0426529 -0.2527309 -0.17886777 -3031.7136 0 2200 -3031.7136 -3031.7136 -0.16217506 -0.34672195 -0.47175993 0.33195671 -3031.7136 0 2300 -3031.7136 -3031.7136 -1.2494054 -0.82751213 -1.2944478 -1.6262562 -3031.7136 0 2400 -3031.7136 -3031.7136 -0.50652615 -0.62970052 0.25113561 -1.1410135 -3031.7136 0 2500 -3031.7136 -3031.7136 -0.25925462 -0.30350898 -0.25351338 -0.22074152 -3031.7136 0 2600 -3031.7136 -3031.7136 0.090622754 0.037110696 0.043687424 0.19107014 -3031.7136 0 2700 -3031.7136 -3031.7136 0.0031046297 0.0019341253 0.0041165187 0.0032632452 -3031.7136 0 2756 -3031.7136 -3031.7136 0.0069448452 0.011716856 0.0014215011 0.0076961783 -3031.7136 0 Loop time of 9.83236 on 1 procs for 2756 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 = -2974.46428013 -3031.71363951 -3031.71363951 Force two-norm initial, final = 931.554 2.0178e-05 Force max component initial, final = 845.021 1.11273e-05 Final line search alpha, max atom move = 1 1.11273e-05 Iterations, force evaluations = 2756 5506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2451 | 6.2451 | 6.2451 | 0.0 | 63.52 Neigh | 2.232 | 2.232 | 2.232 | 0.0 | 22.70 Comm | 0.46945 | 0.46945 | 0.46945 | 0.0 | 4.77 Output | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.885 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 1295 Dangerous builds = 784 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2756 -2974.1269 -2974.1269 281002.09 58610.424 -100837.51 885233.35 -2974.1269 0 2800 -3018.6391 -3018.6391 34289.605 211.04497 47097.37 55560.399 -3018.6391 0 2900 -3019.5381 -3019.5381 -3644.5519 1225.2072 -15596.69 3437.8275 -3019.5381 0 3000 -3020.3944 -3020.3944 72609.451 61065.554 55281.726 101481.07 -3020.3944 0 3100 -3028.7593 -3028.7593 18916.803 57035.923 6954.8742 -7240.3875 -3028.7593 0 3200 -3030.4352 -3030.4352 -1742.4722 -3831.0952 -11252.453 9856.1311 -3030.4352 0 3300 -3030.9489 -3030.9489 2055.0904 1206.7313 5071.9883 -113.44827 -3030.9489 0 3400 -3031.9369 -3031.9369 -1889.0637 -1036.7259 -243.04378 -4387.4214 -3031.9369 0 3500 -3032.1454 -3032.1454 -419.37589 1356.9419 78.56464 -2693.6342 -3032.1454 0 3600 -3032.2605 -3032.2605 112.58153 355.30118 -23.062584 5.5059914 -3032.2605 0 3700 -3032.3188 -3032.3188 -2469.1428 -3055.4694 -1319.8988 -3032.0602 -3032.3188 0 3800 -3032.375 -3032.375 1280.2532 2465.2739 -502.36842 1877.8543 -3032.375 0 3900 -3032.392 -3032.392 3.631475 56.064209 -6.0904133 -39.079371 -3032.392 0 4000 -3032.3953 -3032.3953 68.50375 47.849282 340.30065 -182.63868 -3032.3953 0 4100 -3032.3969 -3032.3969 8.7648285 -19.543191 5.0098028 40.827874 -3032.3969 0 4200 -3032.3974 -3032.3974 -18.701131 -10.198217 -5.9762939 -39.928883 -3032.3974 0 4300 -3032.3982 -3032.3982 -782.92503 -1581.4845 -403.77378 -363.51682 -3032.3982 0 4400 -3032.3984 -3032.3984 -3.3457695 -2.1963209 -2.9179882 -4.9229994 -3032.3984 0 4500 -3032.3984 -3032.3984 49.062397 61.00043 128.11372 -41.926956 -3032.3984 0 4600 -3032.3985 -3032.3985 5.2714941 3.8656728 7.5691281 4.3796814 -3032.3985 0 4700 -3032.3985 -3032.3985 2.4930563 22.413055 -2.5870136 -12.346872 -3032.3985 0 4800 -3032.3985 -3032.3985 1.2235231 1.8313079 1.0750782 0.76418321 -3032.3985 0 4900 -3032.3985 -3032.3985 0.049152212 -0.15914482 1.2861544 -0.97955296 -3032.3985 0 5000 -3032.3985 -3032.3985 -0.56698167 -0.13524397 -0.42872913 -1.1369719 -3032.3985 0 5100 -3032.3985 -3032.3985 -0.26817699 0.071453427 -0.64656423 -0.22942017 -3032.3985 0 5200 -3032.3985 -3032.3985 -0.013895771 -0.0037930128 -0.018482164 -0.019412137 -3032.3985 0 5300 -3032.3985 -3032.3985 0.0032227305 0.001486508 0.0066474386 0.0015342449 -3032.3985 0 5400 -3032.3985 -3032.3985 0.013983154 0.025527565 -0.00080867553 0.017230571 -3032.3985 0 5500 -3032.3985 -3032.3985 0.00095570566 0.00061325732 0.0010240891 0.0012297706 -3032.3985 0 5600 -3032.3985 -3032.3985 4.0414179e-05 -9.3096985e-06 3.4967198e-05 9.5585038e-05 -3032.3985 0 5700 -3032.3985 -3032.3985 -3.7259684e-05 -2.4536073e-05 -5.1859989e-05 -3.5382991e-05 -3032.3985 0 5800 -3032.3985 -3032.3985 6.9460675e-07 2.992316e-07 9.217838e-07 8.6280485e-07 -3032.3985 0 5894 -3032.3985 -3032.3985 3.0450258e-07 6.3443546e-07 -2.330217e-07 5.12094e-07 -3032.3985 0 Loop time of 11.8978 on 1 procs for 3138 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 = -2974.12685578 -3032.39845697 -3032.39845697 Force two-norm initial, final = 929.707 8.47752e-10 Force max component initial, final = 838.814 5.99747e-10 Final line search alpha, max atom move = 1 5.99747e-10 Iterations, force evaluations = 3138 6270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7196 | 7.7196 | 7.7196 | 0.0 | 64.88 Neigh | 2.6785 | 2.6785 | 2.6785 | 0.0 | 22.51 Comm | 0.57023 | 0.57023 | 0.57023 | 0.0 | 4.79 Output | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9286 | | | 7.80 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 = 1260 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5894 -3025.4323 -3025.4323 37354.592 -43511.264 58887.957 96687.083 -3025.4323 0 5900 -3026.6119 -3026.6119 11875.272 -2263.7503 32332.227 5557.3401 -3026.6119 0 6000 -3027.0429 -3027.0429 -2222.6025 -3645.7811 -2020.2823 -1001.7442 -3027.0429 0 6100 -3027.0586 -3027.0586 947.87357 2920.1792 -2237.7948 2161.2363 -3027.0586 0 6200 -3027.0596 -3027.0596 -70.594386 -78.746754 -122.56677 -10.469635 -3027.0596 0 6300 -3027.0597 -3027.0597 -41.045815 -24.418992 -38.620347 -60.098107 -3027.0597 0 6400 -3027.0597 -3027.0597 9.1072038 27.585704 -8.5907991 8.3267065 -3027.0597 0 6500 -3027.0597 -3027.0597 0.61549082 0.94755885 0.084476749 0.81443687 -3027.0597 0 6600 -3027.0597 -3027.0597 0.11623313 0.12735817 0.11640482 0.1049364 -3027.0597 0 6700 -3027.0597 -3027.0597 -0.0028835709 -0.00095966061 0.0018959794 -0.0095870315 -3027.0597 0 6800 -3027.0597 -3027.0597 -1.0902072e-05 -1.1719594e-05 -9.5925091e-06 -1.1394114e-05 -3027.0597 0 6886 -3027.0597 -3027.0597 -2.1359188e-06 -2.4086543e-06 -1.3039278e-06 -2.6951743e-06 -3027.0597 0 Loop time of 3.47616 on 1 procs for 992 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 = -3025.43225214 -3027.05967801 -3027.05967801 Force two-norm initial, final = 118.683 3.696e-09 Force max component initial, final = 91.6058 2.55288e-09 Final line search alpha, max atom move = 1 2.55288e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6006 | 2.6006 | 2.6006 | 0.0 | 74.81 Neigh | 0.46364 | 0.46364 | 0.46364 | 0.0 | 13.34 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 3.40 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.03 Other | | 0.2924 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 262 Dangerous builds = 148 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6886 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 6886 -3027.0575 -3027.0575 13.710499 -9.7130836 14.64013 36.20445 -3027.0575 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6886 -3027.0575 -3027.0575 13.710499 -9.7130836 14.64013 36.20445 -3027.0575 0 6900 -3027.0575 -3027.0575 -13.81598 -8.7782787 -12.409011 -20.260651 -3027.0575 0 7000 -3027.0575 -3027.0575 0.014767485 0.0073697575 0.064512194 -0.027579495 -3027.0575 0 7100 -3027.0575 -3027.0575 -0.030470825 -0.049579192 -0.04804679 0.0062135058 -3027.0575 0 7200 -3027.0575 -3027.0575 0.00046414431 0.0010682832 0.0020728311 -0.0017486814 -3027.0575 0 7300 -3027.0575 -3027.0575 -1.1730797e-05 5.0923095e-05 2.9575641e-05 -0.00011569113 -3027.0575 0 7400 -3027.0575 -3027.0575 -1.3518018e-07 2.4242642e-07 -1.1869608e-07 -5.2927089e-07 -3027.0575 0 7420 -3027.0575 -3027.0575 -9.6719838e-09 1.8995084e-07 -1.0203193e-07 -1.1693487e-07 -3027.0575 0 Loop time of 1.76108 on 1 procs for 534 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 = -3027.05751284 -3027.05751316 -3027.05751316 Force two-norm initial, final = 0.0398729 2.48869e-10 Force max component initial, final = 0.0343425 1.80182e-10 Final line search alpha, max atom move = 1 1.80182e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 86.90 Neigh | 0.0075698 | 0.0075698 | 0.0075698 | 0.0 | 0.43 Comm | 0.051861 | 0.051861 | 0.051861 | 0.0 | 2.94 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.04 Other | | 0.1704 | | | 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: 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 = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7420 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 7420 -3027.0572 -3027.0572 3.8613683 -3.0063215 4.4947769 10.095649 -3027.0572 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7420 -3027.0572 -3027.0572 3.8613683 -3.0063215 4.4947769 10.095649 -3027.0572 0 7500 -3027.0572 -3027.0572 0.10520224 0.18569139 0.4156298 -0.28571447 -3027.0572 0 7600 -3027.0572 -3027.0572 -0.019281179 -0.067096759 0.0048247475 0.0044284739 -3027.0572 0 7700 -3027.0572 -3027.0572 0.0055399333 0.0079924718 0.0043777574 0.0042495706 -3027.0572 0 7800 -3027.0572 -3027.0572 -3.5723313e-05 -3.3775899e-05 -1.7247009e-05 -5.614703e-05 -3027.0572 0 7893 -3027.0572 -3027.0572 1.2673401e-07 1.8790214e-07 -5.4388416e-09 1.9773874e-07 -3027.0572 0 Loop time of 0.841656 on 1 procs for 473 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 = -3027.05715194 -3027.05715197 -3027.05715197 Force two-norm initial, final = 0.0114773 2.81282e-10 Force max component initial, final = 0.00957646 1.8757e-10 Final line search alpha, max atom move = 1 1.8757e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71793 | 0.71793 | 0.71793 | 0.0 | 85.30 Neigh | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.22 Comm | 0.026538 | 0.026538 | 0.026538 | 0.0 | 3.15 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.07 Other | | 0.09465 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7893 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 7893 -3027.0586 -3027.0586 -5.987707 3.6985281 -5.6487144 -16.012935 -3027.0586 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7893 -3027.0586 -3027.0586 -5.987707 3.6985281 -5.6487144 -16.012935 -3027.0586 0 7900 -3027.0586 -3027.0586 0.18740494 -0.18001578 -0.66433047 1.4065611 -3027.0586 0 8000 -3027.0586 -3027.0586 -0.61335883 -0.98228506 -0.41400323 -0.4437882 -3027.0586 0 8100 -3027.0586 -3027.0586 -0.056533141 0.083179851 0.065024403 -0.31780368 -3027.0586 0 8156 -3027.0586 -3027.0586 -0.071191799 0.017755126 -0.102869 -0.12846152 -3027.0586 0 Loop time of 0.608056 on 1 procs for 263 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 = -3027.0585946 -3027.05859465 -3027.05859465 Force two-norm initial, final = 0.0169934 0.000169157 Force max component initial, final = 0.0151894 0.000121855 Final line search alpha, max atom move = 1 0.000121855 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51666 | 0.51666 | 0.51666 | 0.0 | 84.97 Neigh | 0.002768 | 0.002768 | 0.002768 | 0.0 | 0.46 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 2.43 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.05 Other | | 0.07347 | | | 12.08 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8156 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 8156 -3027.0576 -3027.0576 4.1540262 -2.6698147 3.9897143 11.142179 -3027.0576 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8156 -3027.0576 -3027.0576 4.1540262 -2.6698147 3.9897143 11.142179 -3027.0576 0 8172 -3027.0576 -3027.0576 0.31292576 0.34700924 0.087480071 0.50428796 -3027.0576 0 Loop time of 0.044301 on 1 procs for 16 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 = -3027.0576478 -3027.05764782 -3027.05764782 Force two-norm initial, final = 0.0119033 0.000802371 Force max component initial, final = 0.0105692 0.000478354 Final line search alpha, max atom move = 1 0.000478354 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037062 | 0.037062 | 0.037062 | 0.0 | 83.66 Neigh | 0.0027781 | 0.0027781 | 0.0027781 | 0.0 | 6.27 Comm | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.05 Other | | 0.003271 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8172 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 8172 -3027.0572 -3027.0572 2.0757905 -0.66425841 1.6440356 5.2475942 -3027.0572 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8172 -3027.0572 -3027.0572 2.0757905 -0.66425841 1.6440356 5.2475942 -3027.0572 0 8200 -3027.0572 -3027.0572 0.25185668 -1.6254212 2.3292853 0.051705933 -3027.0572 0 8300 -3027.0572 -3027.0572 0.0048352387 0.02662158 -0.010839341 -0.0012765229 -3027.0572 0 8400 -3027.0572 -3027.0572 0.0056617957 -0.023043533 -0.0014051889 0.04143411 -3027.0572 0 8500 -3027.0572 -3027.0572 0.00024667377 0.00088584447 0.00096260543 -0.0011084286 -3027.0572 0 8600 -3027.0572 -3027.0572 5.6220698e-08 1.0225087e-07 -3.8295878e-07 4.4937001e-07 -3027.0572 0 8677 -3027.0572 -3027.0572 -6.8210338e-08 -6.7447492e-08 -6.757033e-08 -6.9613191e-08 -3027.0572 0 Loop time of 1.60971 on 1 procs for 505 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 = -3027.05715196 -3027.05715197 -3027.05715197 Force two-norm initial, final = 0.00539891 1.65169e-10 Force max component initial, final = 0.00497772 6.60332e-11 Final line search alpha, max atom move = 1 6.60332e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 87.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057488 | 0.057488 | 0.057488 | 0.0 | 3.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.04 Other | | 0.1433 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8677 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 8677 -3027.0571 -3027.0571 -0.69947872 0.6649622 -0.97933672 -1.7840616 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8677 -3027.0571 -3027.0571 -0.69947872 0.6649622 -0.97933672 -1.7840616 -3027.0571 0 8700 -3027.0571 -3027.0571 -0.032170928 -0.05099548 -0.035205883 -0.010311422 -3027.0571 0 8800 -3027.0571 -3027.0571 0.0010266793 0.0031756756 0.00032457322 -0.00042021087 -3027.0571 0 8900 -3027.0571 -3027.0571 4.8601404e-07 4.6325069e-07 6.8664164e-07 3.0814978e-07 -3027.0571 0 8930 -3027.0571 -3027.0571 3.8438387e-07 1.3070621e-07 4.9228644e-07 5.3015895e-07 -3027.0571 0 Loop time of 0.805155 on 1 procs for 253 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 = -3027.05710709 -3027.05710709 -3027.05710709 Force two-norm initial, final = 0.00221214 7.05572e-10 Force max component initial, final = 0.00169231 5.02894e-10 Final line search alpha, max atom move = 1 5.02894e-10 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68521 | 0.68521 | 0.68521 | 0.0 | 85.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04308 | 0.04308 | 0.04308 | 0.0 | 5.35 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.04 Other | | 0.07648 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8930 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 8930 -3027.0575 -3027.0575 -3.1616121 2.3411605 -3.5150912 -8.3109055 -3027.0575 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8930 -3027.0575 -3027.0575 -3.1616121 2.3411605 -3.5150912 -8.3109055 -3027.0575 0 9000 -3027.0575 -3027.0575 0.0015724064 0.0016021339 -0.00067873319 0.0037938184 -3027.0575 0 9100 -3027.0575 -3027.0575 -3.0549131e-06 -9.9149908e-05 -0.00014385862 0.00023384379 -3027.0575 0 9200 -3027.0575 -3027.0575 -7.4723532e-06 -1.1143275e-05 1.952241e-06 -1.3226026e-05 -3027.0575 0 9240 -3027.0575 -3027.0575 -2.676204e-07 -2.4074344e-07 -3.8884926e-07 -1.7326849e-07 -3027.0575 0 Loop time of 0.991676 on 1 procs for 310 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 = -3027.05751315 -3027.05751316 -3027.05751316 Force two-norm initial, final = 0.00928414 5.06368e-10 Force max component initial, final = 0.0078835 3.68852e-10 Final line search alpha, max atom move = 1 3.68852e-10 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86898 | 0.86898 | 0.86898 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 2.59 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.04 Other | | 0.09652 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9240 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 9240 -3027.0573 -3027.0573 1.8886539 -1.3801814 2.0746308 4.9715124 -3027.0573 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9240 -3027.0573 -3027.0573 1.8886539 -1.3801814 2.0746308 4.9715124 -3027.0573 0 9286 -3027.0573 -3027.0573 0.042159511 0.20296841 -0.079711929 0.0032220481 -3027.0573 0 Loop time of 0.141273 on 1 procs for 46 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 = -3027.05725375 -3027.05725376 -3027.05725376 Force two-norm initial, final = 0.00552951 0.000215674 Force max component initial, final = 0.00471584 0.00019253 Final line search alpha, max atom move = 1 0.00019253 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12853 | 0.12853 | 0.12853 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024858 | 0.0024858 | 0.0024858 | 0.0 | 1.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.04 Other | | 0.0102 | | | 7.22 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9286 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 9286 -3027.0571 -3027.0571 1.3152683 -0.75812263 1.3609337 3.3429939 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9286 -3027.0571 -3027.0571 1.3152683 -0.75812263 1.3609337 3.3429939 -3027.0571 0 9300 -3027.0571 -3027.0571 0.10387366 0.2366381 0.60227734 -0.52729446 -3027.0571 0 9400 -3027.0571 -3027.0571 0.00018993177 0.00023218083 -0.0028303295 0.003167944 -3027.0571 0 9500 -3027.0571 -3027.0571 7.8466899e-05 0.0001387791 0.00026915779 -0.0001725362 -3027.0571 0 9600 -3027.0571 -3027.0571 -1.47531e-06 -4.9572047e-07 -4.2587868e-06 3.2857738e-07 -3027.0571 0 9662 -3027.0571 -3027.0571 -1.6853263e-07 -5.3888419e-07 -1.7797746e-07 2.1126376e-07 -3027.0571 0 Loop time of 1.1325 on 1 procs for 376 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 = -3027.05710708 -3027.05710709 -3027.05710709 Force two-norm initial, final = 0.00369631 5.8723e-10 Force max component initial, final = 0.00317107 5.11171e-10 Final line search alpha, max atom move = 1 5.11171e-10 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96473 | 0.96473 | 0.96473 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033503 | 0.033503 | 0.033503 | 0.0 | 2.96 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.04 Other | | 0.1337 | | | 11.80 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9662 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 9662 -3027.0571 -3027.0571 0.65753716 -0.5420167 0.80666366 1.7079645 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9662 -3027.0571 -3027.0571 0.65753716 -0.5420167 0.80666366 1.7079645 -3027.0571 0 9700 -3027.0571 -3027.0571 0.025946619 -0.0028223953 0.18424033 -0.10357808 -3027.0571 0 9800 -3027.0571 -3027.0571 0.00057428954 0.00079984984 0.00036045942 0.00056255935 -3027.0571 0 9900 -3027.0571 -3027.0571 5.0036812e-05 5.2465033e-05 3.862561e-05 5.9019794e-05 -3027.0571 0 10000 -3027.0571 -3027.0571 -4.2223338e-06 -2.6054212e-06 -6.5109732e-06 -3.5506069e-06 -3027.0571 0 10009 -3027.0571 -3027.0571 1.4328642e-06 6.6746804e-07 8.2149596e-07 2.8096286e-06 -3027.0571 0 Loop time of 0.677581 on 1 procs for 347 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 = -3027.05707316 -3027.05707316 -3027.05707316 Force two-norm initial, final = 0.00198481 2.91006e-09 Force max component initial, final = 0.00162013 2.66514e-09 Final line search alpha, max atom move = 1 2.66514e-09 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57915 | 0.57915 | 0.57915 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019188 | 0.019188 | 0.019188 | 0.0 | 2.83 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.06 Other | | 0.07874 | | | 11.62 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10009 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10009 -3027.0572 -3027.0572 0.041957064 -0.12295554 0.17269183 0.076134894 -3027.0572 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10009 -3027.0572 -3027.0572 0.041957064 -0.12295554 0.17269183 0.076134894 -3027.0572 0 10100 -3027.0572 -3027.0572 -6.1966205e-05 -0.00046266235 0.00026052566 1.623808e-05 -3027.0572 0 10200 -3027.0572 -3027.0572 8.5534248e-08 8.2208729e-08 1.4704889e-07 2.7345124e-08 -3027.0572 0 10229 -3027.0572 -3027.0572 -1.1182193e-08 -6.2064459e-08 6.0573523e-08 -3.2055644e-08 -3027.0572 0 Loop time of 0.367893 on 1 procs for 220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.05715197 -3027.05715197 -3027.05715197 Force two-norm initial, final = 0.000291049 1.18503e-10 Force max component initial, final = 0.000163811 5.88727e-11 Final line search alpha, max atom move = 1 5.88727e-11 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31421 | 0.31421 | 0.31421 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012856 | 0.012856 | 0.012856 | 0.0 | 3.49 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.07 Other | | 0.04051 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10229 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 10229 -3027.0571 -3027.0571 0.055970185 0.0090962506 -0.0070992318 0.16591354 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10229 -3027.0571 -3027.0571 0.055970185 0.0090962506 -0.0070992318 0.16591354 -3027.0571 0 10300 -3027.0571 -3027.0571 -4.2010803e-05 -2.5071827e-05 -3.7086215e-05 -6.3874366e-05 -3027.0571 0 10400 -3027.0571 -3027.0571 8.3700002e-08 -7.5571276e-07 1.3840013e-06 -3.7718857e-07 -3027.0571 0 10417 -3027.0571 -3027.0571 1.2049083e-07 1.0131715e-07 1.6236289e-07 9.7792442e-08 -3027.0571 0 Loop time of 0.326057 on 1 procs for 188 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 = -3027.05709847 -3027.05709847 -3027.05709847 Force two-norm initial, final = 0.000163424 2.85912e-10 Force max component initial, final = 0.000157381 1.54013e-10 Final line search alpha, max atom move = 1 1.54013e-10 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28303 | 0.28303 | 0.28303 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010412 | 0.010412 | 0.010412 | 0.0 | 3.19 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.07 Other | | 0.03233 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10417 -3027.0571 -3027.0571 -0.097924986 0.11385956 -0.16559055 -0.24204397 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10417 -3027.0571 -3027.0571 -0.097924986 0.11385956 -0.16559055 -0.24204397 -3027.0571 0 10500 -3027.0571 -3027.0571 0.00045853033 -0.00058032146 0.0015096034 0.00044630902 -3027.0571 0 10565 -3027.0571 -3027.0571 -4.1153103e-06 4.4459972e-06 -1.275393e-05 -4.0379983e-06 -3027.0571 0 Loop time of 0.476012 on 1 procs for 148 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 = -3027.05707316 -3027.05707316 -3027.05707316 Force two-norm initial, final = 0.000337974 1.34442e-08 Force max component initial, final = 0.000229596 1.2098e-08 Final line search alpha, max atom move = 1 1.2098e-08 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39154 | 0.39154 | 0.39154 | 0.0 | 82.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081844 | 0.0081844 | 0.0081844 | 0.0 | 1.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.05 Other | | 0.07603 | | | 15.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10565 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 10565 -3027.0571 -3027.0571 -0.25182288 0.21862745 -0.3240942 -0.65000189 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10565 -3027.0571 -3027.0571 -0.25182288 0.21862745 -0.3240942 -0.65000189 -3027.0571 0 10600 -3027.0571 -3027.0571 0.0047516422 -0.050568449 0.012035917 0.052787458 -3027.0571 0 10618 -3027.0571 -3027.0571 0.00305005 0.02008808 0.025044918 -0.035982849 -3027.0571 0 Loop time of 0.162152 on 1 procs for 53 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 = -3027.05707603 -3027.05707603 -3027.05707603 Force two-norm initial, final = 0.000772059 4.58578e-05 Force max component initial, final = 0.000616574 3.41324e-05 Final line search alpha, max atom move = 1 3.41324e-05 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13952 | 0.13952 | 0.13952 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027225 | 0.0027225 | 0.0027225 | 0.0 | 1.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.011683 | 0.011683 | 0.011683 | 0.0 | 7.21 Other | | 0.008208 | | | 5.06 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10618 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 10618 -3027.0571 -3027.0571 0.14819685 -0.10231949 0.20689802 0.34001203 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10618 -3027.0571 -3027.0571 0.14819685 -0.10231949 0.20689802 0.34001203 -3027.0571 0 10700 -3027.0571 -3027.0571 -0.00011001824 -0.00010727322 -0.00011846412 -0.00010431738 -3027.0571 0 10777 -3027.0571 -3027.0571 -5.5046135e-07 -9.0388507e-07 2.130538e-07 -9.6055278e-07 -3027.0571 0 Loop time of 0.545643 on 1 procs for 159 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.05707107 -3027.05707107 -3027.05707107 Force two-norm initial, final = 0.000419599 2.16686e-09 Force max component initial, final = 0.000322526 9.11154e-10 Final line search alpha, max atom move = 1 9.11154e-10 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44624 | 0.44624 | 0.44624 | 0.0 | 81.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009515 | 0.009515 | 0.009515 | 0.0 | 1.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.04 Other | | 0.08966 | | | 16.43 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10777 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 10777 -3027.0571 -3027.0571 0.10667279 -0.096217293 0.14223032 0.27400533 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10777 -3027.0571 -3027.0571 0.10667279 -0.096217293 0.14223032 0.27400533 -3027.0571 0 10796 -3027.0571 -3027.0571 -0.0044420318 -0.0074231317 -0.0041618597 -0.0017411041 -3027.0571 0 Loop time of 0.0772419 on 1 procs for 19 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 = -3027.05707316 -3027.05707316 -3027.05707316 Force two-norm initial, final = 0.000331149 1.07743e-05 Force max component initial, final = 0.000259914 7.04138e-06 Final line search alpha, max atom move = 1 7.04138e-06 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047601 | 0.047601 | 0.047601 | 0.0 | 61.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.03 Other | | 0.02821 | | | 36.53 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10796 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 10796 -3027.0571 -3027.0571 -0.05296939 0.037411097 -0.070323894 -0.12599537 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10796 -3027.0571 -3027.0571 -0.05296939 0.037411097 -0.070323894 -0.12599537 -3027.0571 0 10800 -3027.0571 -3027.0571 -0.0054293025 -0.0048052499 -0.0053641275 -0.0061185302 -3027.0571 0 10900 -3027.0571 -3027.0571 7.7496093e-07 1.002813e-06 5.2758607e-07 7.9448368e-07 -3027.0571 0 10934 -3027.0571 -3027.0571 1.977543e-07 3.4991791e-07 2.1693553e-07 2.6409465e-08 -3027.0571 0 Loop time of 0.489595 on 1 procs for 138 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 = -3027.05707123 -3027.05707123 -3027.05707123 Force two-norm initial, final = 0.000153247 5.25039e-10 Force max component initial, final = 0.000119516 3.31923e-10 Final line search alpha, max atom move = 1 3.31923e-10 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4375 | 0.4375 | 0.4375 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 2.61 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Other | | 0.03911 | | | 7.99 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10934 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 10934 -3027.0571 -3027.0571 -0.058145514 0.051382329 -0.076067513 -0.14975136 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10934 -3027.0571 -3027.0571 -0.058145514 0.051382329 -0.076067513 -0.14975136 -3027.0571 0 11000 -3027.0571 -3027.0571 0.00092583128 0.0001181754 0.001058583 0.0016007354 -3027.0571 0 11100 -3027.0571 -3027.0571 1.4960606e-06 1.480764e-06 1.2010372e-06 1.8063807e-06 -3027.0571 0 11183 -3027.0571 -3027.0571 -1.6914978e-09 1.0747825e-07 8.0702555e-08 -1.932553e-07 -3027.0571 0 Loop time of 0.82358 on 1 procs for 249 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 = -3027.05707107 -3027.05707107 -3027.05707107 Force two-norm initial, final = 0.000179282 2.38901e-10 Force max component initial, final = 0.00014205 1.83317e-10 Final line search alpha, max atom move = 1 1.83317e-10 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70024 | 0.70024 | 0.70024 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 3.38 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.04 Other | | 0.09508 | | | 11.54 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11183 -3027.0571 -3027.0571 -0.067764041 0.057929855 -0.085973348 -0.17524863 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11183 -3027.0571 -3027.0571 -0.067764041 0.057929855 -0.085973348 -0.17524863 -3027.0571 0 11200 -3027.0571 -3027.0571 0.030288786 0.01243607 0.044886541 0.033543746 -3027.0571 0 11300 -3027.0571 -3027.0571 3.1052335e-06 6.9057809e-06 -2.8316653e-06 5.2415849e-06 -3027.0571 0 11376 -3027.0571 -3027.0571 4.704799e-08 1.1366248e-07 -1.9058048e-08 4.653954e-08 -3027.0571 0 Loop time of 0.459595 on 1 procs for 193 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 = -3027.05707267 -3027.05707267 -3027.05707267 Force two-norm initial, final = 0.000206764 1.34669e-10 Force max component initial, final = 0.000166236 1.07817e-10 Final line search alpha, max atom move = 1 1.07817e-10 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38305 | 0.38305 | 0.38305 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010716 | 0.010716 | 0.010716 | 0.0 | 2.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.05 Other | | 0.06557 | | | 14.27 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11376 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 11376 -3027.0571 -3027.0571 0.035084407 -0.029783266 0.044224973 0.090811515 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11376 -3027.0571 -3027.0571 0.035084407 -0.029783266 0.044224973 0.090811515 -3027.0571 0 11389 -3027.0571 -3027.0571 0.00053978774 -0.00014098308 0.0010381739 0.00072217241 -3027.0571 0 Loop time of 0.021193 on 1 procs for 13 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.05707165 -3027.05707165 -3027.05707165 Force two-norm initial, final = 0.000106823 3.5462e-06 Force max component initial, final = 8.61413e-05 1.1412e-06 Final line search alpha, max atom move = 1 1.1412e-06 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018296 | 0.018296 | 0.018296 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.08 Other | | 0.002156 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11389 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -3027.0571 -3027.0571 0.033219566 -0.028287417 0.042786737 0.085159378 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11389 -3027.0571 -3027.0571 0.033219566 -0.028287417 0.042786737 0.085159378 -3027.0571 0 11400 -3027.0571 -3027.0571 0.0052866445 0.027702073 0.026776166 -0.038618305 -3027.0571 0 11497 -3027.0571 -3027.0571 -9.320784e-07 -3.2057803e-07 -4.6650669e-06 2.1894098e-06 -3027.0571 0 Loop time of 0.185383 on 1 procs for 108 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 = -3027.05707107 -3027.05707107 -3027.05707107 Force two-norm initial, final = 0.000101033 1.4006e-08 Force max component initial, final = 8.07799e-05 4.42516e-09 Final line search alpha, max atom move = 1 4.42516e-09 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15779 | 0.15779 | 0.15779 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064814 | 0.0064814 | 0.0064814 | 0.0 | 3.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.07 Other | | 0.02094 | | | 11.30 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11497 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 11497 -3027.0571 -3027.0571 0.030274257 -0.026509809 0.039267464 0.078065115 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11497 -3027.0571 -3027.0571 0.030274257 -0.026509809 0.039267464 0.078065115 -3027.0571 0 11500 -3027.0571 -3027.0571 -0.0064153249 0.044951753 -0.14451755 0.080319824 -3027.0571 0 11600 -3027.0571 -3027.0571 3.7232513e-06 9.5051338e-05 -1.8169768e-05 -6.5711816e-05 -3027.0571 0 11653 -3027.0571 -3027.0571 1.2049447e-07 4.0560059e-08 1.7203736e-07 1.4888598e-07 -3027.0571 0 Loop time of 0.262004 on 1 procs for 156 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 = -3027.05707093 -3027.05707093 -3027.05707093 Force two-norm initial, final = 9.30738e-05 2.31783e-10 Force max component initial, final = 7.40504e-05 1.6319e-10 Final line search alpha, max atom move = 1 1.6319e-10 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22345 | 0.22345 | 0.22345 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092416 | 0.0092416 | 0.0092416 | 0.0 | 3.53 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.06 Other | | 0.0291 | | | 11.11 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11653 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 11653 -3027.0571 -3027.0571 0.027870719 -0.024872503 0.036795871 0.07168879 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11653 -3027.0571 -3027.0571 0.027870719 -0.024872503 0.036795871 0.07168879 -3027.0571 0 11700 -3027.0571 -3027.0571 5.8587505e-06 5.3211294e-05 -8.5132698e-05 4.9497656e-05 -3027.0571 0 11800 -3027.0571 -3027.0571 1.6746529e-06 1.9734444e-06 1.7559529e-06 1.2945613e-06 -3027.0571 0 11838 -3027.0571 -3027.0571 2.2124558e-08 -2.1208164e-08 -2.7794362e-08 1.153762e-07 -3027.0571 0 Loop time of 0.423439 on 1 procs for 185 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 = -3027.05707123 -3027.05707123 -3027.05707123 Force two-norm initial, final = 8.62126e-05 1.90571e-10 Force max component initial, final = 6.8002e-05 1.09443e-10 Final line search alpha, max atom move = 1 1.09443e-10 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36648 | 0.36648 | 0.36648 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021884 | 0.021884 | 0.021884 | 0.0 | 5.17 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.06 Other | | 0.03477 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11838 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 11838 -3027.0571 -3027.0571 -0.013634694 0.012231628 -0.018088312 -0.035047399 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11838 -3027.0571 -3027.0571 -0.013634694 0.012231628 -0.018088312 -0.035047399 -3027.0571 0 11900 -3027.0571 -3027.0571 -6.1076423e-07 -3.9763394e-07 -1.3597286e-06 -7.4930203e-08 -3027.0571 0 12000 -3027.0571 -3027.0571 -7.0809349e-08 -8.8510599e-08 -6.2270611e-08 -6.1646837e-08 -3027.0571 0 12009 -3027.0571 -3027.0571 -3.353544e-07 -2.4394189e-07 -5.8935799e-07 -1.7276333e-07 -3027.0571 0 Loop time of 0.569595 on 1 procs for 171 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 = -3027.05707103 -3027.05707103 -3027.05707103 Force two-norm initial, final = 4.22496e-05 6.51176e-10 Force max component initial, final = 3.3245e-05 5.59049e-10 Final line search alpha, max atom move = 1 5.59049e-10 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49992 | 0.49992 | 0.49992 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 4.85 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.04 Other | | 0.04176 | | | 7.33 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12009 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 12009 -3027.0571 -3027.0571 -0.014236199 0.01264064 -0.018707981 -0.036641257 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12009 -3027.0571 -3027.0571 -0.014236199 0.01264064 -0.018707981 -0.036641257 -3027.0571 0 12100 -3027.0571 -3027.0571 -1.4017118e-06 -1.0928588e-05 6.3939937e-06 3.294588e-07 -3027.0571 0 12200 -3027.0571 -3027.0571 3.2029126e-07 8.1702144e-08 3.7160815e-07 5.0756348e-07 -3027.0571 0 12264 -3027.0571 -3027.0571 2.4411518e-08 8.2283675e-08 1.7340381e-08 -2.6389503e-08 -3027.0571 0 Loop time of 0.93939 on 1 procs for 255 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 = -3027.05707093 -3027.05707093 -3027.05707093 Force two-norm initial, final = 4.39634e-05 9.69173e-11 Force max component initial, final = 3.47569e-05 7.80521e-11 Final line search alpha, max atom move = 1 7.80521e-11 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81707 | 0.81707 | 0.81707 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050105 | 0.050105 | 0.050105 | 0.0 | 5.33 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.04 Other | | 0.0718 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12264 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 12264 -3027.0571 -3027.0571 -0.014836987 0.013050201 -0.019326482 -0.03823468 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12264 -3027.0571 -3027.0571 -0.014836987 0.013050201 -0.019326482 -0.03823468 -3027.0571 0 12300 -3027.0571 -3027.0571 0.0010455505 0.0014556344 0.001034443 0.0006465742 -3027.0571 0 12400 -3027.0571 -3027.0571 1.3109333e-07 4.7349838e-07 4.6208335e-08 -1.2642671e-07 -3027.0571 0 12432 -3027.0571 -3027.0571 -6.0229976e-08 -3.5524085e-08 -4.7544776e-08 -9.7621068e-08 -3027.0571 0 Loop time of 0.54013 on 1 procs for 168 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 = -3027.05707095 -3027.05707095 -3027.05707095 Force two-norm initial, final = 4.56782e-05 1.51225e-10 Force max component initial, final = 3.62684e-05 9.26007e-11 Final line search alpha, max atom move = 1 9.26007e-11 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45638 | 0.45638 | 0.45638 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018942 | 0.018942 | 0.018942 | 0.0 | 3.51 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.04 Other | | 0.06456 | | | 11.95 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12432 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 12432 -3027.0571 -3027.0571 0.0074935912 -0.0065762519 0.0097405945 0.019316431 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12432 -3027.0571 -3027.0571 0.0074935912 -0.0065762519 0.0097405945 0.019316431 -3027.0571 0 12500 -3027.0571 -3027.0571 -7.5326713e-05 -6.5487183e-05 2.9931603e-05 -0.00019042456 -3027.0571 0 12600 -3027.0571 -3027.0571 -7.4679232e-08 1.1450301e-07 -1.2732161e-07 -2.1121909e-07 -3027.0571 0 Loop time of 0.582926 on 1 procs for 168 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 = -3027.05707093 -3027.05707093 -3027.05707093 Force two-norm initial, final = 2.30535e-05 2.61178e-10 Force max component initial, final = 1.8323e-05 2.00357e-10 Final line search alpha, max atom move = 1 2.00357e-10 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49787 | 0.49787 | 0.49787 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042371 | 0.042371 | 0.042371 | 0.0 | 7.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.04 Other | | 0.04244 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12600 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 12600 -3027.0571 -3027.0571 0.0073432899 -0.0064737926 0.0095857356 0.018917927 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12600 -3027.0571 -3027.0571 0.0073432899 -0.0064737926 0.0095857356 0.018917927 -3027.0571 0 12700 -3027.0571 -3027.0571 -1.0482918e-07 -9.4793527e-09 -6.3821829e-07 3.332101e-07 -3027.0571 0 12800 -3027.0571 -3027.0571 -3.0984508e-07 -3.5221108e-07 -3.2469536e-07 -2.5262881e-07 -3027.0571 0 12900 -3027.0571 -3027.0571 -1.3098734e-08 -8.1392584e-08 7.7778765e-08 -3.5682385e-08 -3027.0571 0 12903 -3027.0571 -3027.0571 1.5598245e-08 2.5768043e-08 -4.4250448e-08 6.5277139e-08 -3027.0571 0 Loop time of 1.11449 on 1 procs for 303 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 = -3027.05707093 -3027.05707093 -3027.05707093 Force two-norm initial, final = 2.26244e-05 1.82775e-10 Force max component initial, final = 1.7945e-05 6.19201e-11 Final line search alpha, max atom move = 1 6.19201e-11 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97135 | 0.97135 | 0.97135 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 1.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.04 Other | | 0.1211 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12903 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 12903 -3027.0571 -3027.0571 -0.0036528807 0.0032241897 -0.00477363 -0.0094092019 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12903 -3027.0571 -3027.0571 -0.0036528807 0.0032241897 -0.00477363 -0.0094092019 -3027.0571 0 13000 -3027.0571 -3027.0571 8.3290546e-07 4.4683869e-07 1.004091e-06 1.0477867e-06 -3027.0571 0 13060 -3027.0571 -3027.0571 -1.1010358e-08 5.2200494e-08 2.1029181e-08 -1.0626075e-07 -3027.0571 0 Loop time of 0.512799 on 1 procs for 157 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 = -3027.05707093 -3027.05707093 -3027.05707093 Force two-norm initial, final = 1.12587e-05 1.25522e-10 Force max component initial, final = 8.92531e-06 1.00796e-10 Final line search alpha, max atom move = 1 1.00796e-10 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45507 | 0.45507 | 0.45507 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008956 | 0.008956 | 0.008956 | 0.0 | 1.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.04 Other | | 0.04855 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13060 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 13060 -3027.0571 -3027.0571 -0.0036904778 0.0032497938 -0.0048122563 -0.009508971 -3027.0571 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13060 -3027.0571 -3027.0571 -0.0036904778 0.0032497938 -0.0048122563 -0.009508971 -3027.0571 0 13100 -3027.0571 -3027.0571 1.5334208e-06 -1.8673554e-06 7.4627681e-06 -9.9515041e-07 -3027.0571 0 13200 -3027.0571 -3027.0571 -2.6087639e-07 8.9811553e-07 -6.6921566e-07 -1.011529e-06 -3027.0571 0 13238 -3027.0571 -3027.0571 -6.1572205e-08 -1.7374846e-08 -1.1555404e-07 -5.1787733e-08 -3027.0571 0 Loop time of 0.551402 on 1 procs for 178 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 = -3027.05707093 -3027.05707093 -3027.05707093 Force two-norm initial, final = 1.1366e-05 1.32102e-10 Force max component initial, final = 9.01995e-06 1.09611e-10 Final line search alpha, max atom move = 1 1.09611e-10 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44545 | 0.44545 | 0.44545 | 0.0 | 80.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 3.28 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.04 Other | | 0.08763 | | | 15.89 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:43 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.74071 3.74071 3.74071 Created orthogonal box = (0 0 0) to (4.58141 2.64508 125.262) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10855 5.29016 6.47909 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.693 ghost atom cutoff = 11.693 binsize = 5.84649, 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 -2974.4643 -2974.4643 282441.19 -22291.721 -22291.721 891907.01 -2974.4643 0 100 -3020.4245 -3020.4245 6018.1532 9013.4754 14969.523 -5928.5384 -3020.4245 0 200 -3020.6143 -3020.6143 -3546.8193 -5882.9356 -2038.1575 -2719.3649 -3020.6143 0 300 -3020.7199 -3020.7199 48.137365 49.390867 16.020403 79.000823 -3020.7199 0 400 -3020.72 -3020.72 -67.470698 -35.723765 114.86819 -281.55652 -3020.72 0 500 -3020.7201 -3020.7201 -6.6320763 -9.0456457 -5.4684791 -5.3821042 -3020.7201 0 600 -3029.1296 -3029.1296 -4645.8413 1846.1193 -8032.8884 -7750.7548 -3029.1296 0 700 -3030.264 -3030.264 2841.0429 -1226.8965 -2960.071 12710.096 -3030.264 0 800 -3031.0758 -3031.0758 1860.0855 950.30304 3038.1004 1591.8531 -3031.0758 0 900 -3031.3428 -3031.3428 -3201.3558 -7431.1236 944.85866 -3117.8025 -3031.3428 0 1000 -3031.6274 -3031.6274 276.23003 -954.45385 -1258.2471 3041.391 -3031.6274 0 1100 -3031.6735 -3031.6735 392.72107 2666.6793 -5111.551 3623.0348 -3031.6735 0 1200 -3031.712 -3031.712 270.07451 52.747224 -453.03904 1210.5154 -3031.712 0 1300 -3031.7133 -3031.7133 -370.4524 -514.9529 -373.16167 -223.24261 -3031.7133 0 1400 -3031.7135 -3031.7135 33.946308 -50.484121 3.1884607 149.13458 -3031.7135 0 1500 -3031.7136 -3031.7136 18.300465 8.7926153 0.32490542 45.783875 -3031.7136 0 1600 -3031.7136 -3031.7136 23.661029 85.092929 -83.368345 69.258503 -3031.7136 0 1700 -3031.7136 -3031.7136 -3.2842914 35.909015 -24.400471 -21.361418 -3031.7136 0 1800 -3031.7136 -3031.7136 4.918638 6.2895068 -0.51167862 8.9780858 -3031.7136 0 1900 -3031.7136 -3031.7136 -8.7019785 -0.1271494 -15.930334 -10.048452 -3031.7136 0 2000 -3031.7136 -3031.7136 0.76942373 -0.0090558192 4.9510145 -2.6336875 -3031.7136 0 2100 -3031.7136 -3031.7136 0.20368476 1.0426529 -0.2527309 -0.17886777 -3031.7136 0 2200 -3031.7136 -3031.7136 -0.16217506 -0.34672195 -0.47175993 0.33195671 -3031.7136 0 2300 -3031.7136 -3031.7136 -1.2494054 -0.82751213 -1.2944478 -1.6262562 -3031.7136 0 2400 -3031.7136 -3031.7136 -0.50652615 -0.62970052 0.25113561 -1.1410135 -3031.7136 0 2500 -3031.7136 -3031.7136 -0.25925462 -0.30350898 -0.25351338 -0.22074152 -3031.7136 0 2600 -3031.7136 -3031.7136 0.090622754 0.037110696 0.043687424 0.19107014 -3031.7136 0 2700 -3031.7136 -3031.7136 0.0031046297 0.0019341253 0.0041165187 0.0032632452 -3031.7136 0 2756 -3031.7136 -3031.7136 0.0069448452 0.011716856 0.0014215011 0.0076961783 -3031.7136 0 Loop time of 10.9836 on 1 procs for 2756 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 = -2974.46428013 -3031.71363951 -3031.71363951 Force two-norm initial, final = 931.554 2.0178e-05 Force max component initial, final = 845.021 1.11273e-05 Final line search alpha, max atom move = 1 1.11273e-05 Iterations, force evaluations = 2756 5506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1268 | 7.1268 | 7.1268 | 0.0 | 64.89 Neigh | 2.7099 | 2.7099 | 2.7099 | 0.0 | 24.67 Comm | 0.42088 | 0.42088 | 0.42088 | 0.0 | 3.83 Output | 0.0093455 | 0.0093455 | 0.0093455 | 0.0 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7166 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60142 ave 60142 max 60142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60142 Ave neighs/atom = 518.466 Neighbor list builds = 1295 Dangerous builds = 784 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2756 -2974.1269 -2974.1269 281002.09 58610.424 -100837.51 885233.35 -2974.1269 0 2800 -3018.6391 -3018.6391 34289.605 211.04497 47097.37 55560.399 -3018.6391 0 2900 -3019.5381 -3019.5381 -3644.5519 1225.2072 -15596.69 3437.8275 -3019.5381 0 3000 -3020.3944 -3020.3944 72609.451 61065.554 55281.726 101481.07 -3020.3944 0 3100 -3028.7593 -3028.7593 18916.803 57035.923 6954.8742 -7240.3875 -3028.7593 0 3200 -3030.4352 -3030.4352 -1742.4722 -3831.0952 -11252.453 9856.1311 -3030.4352 0 3300 -3030.9489 -3030.9489 2055.0904 1206.7313 5071.9883 -113.44827 -3030.9489 0 3400 -3031.9369 -3031.9369 -1889.0637 -1036.7259 -243.04378 -4387.4214 -3031.9369 0 3500 -3032.1454 -3032.1454 -419.37589 1356.9419 78.56464 -2693.6342 -3032.1454 0 3600 -3032.2605 -3032.2605 112.58153 355.30118 -23.062584 5.5059914 -3032.2605 0 3700 -3032.3188 -3032.3188 -2469.1428 -3055.4694 -1319.8988 -3032.0602 -3032.3188 0 3800 -3032.375 -3032.375 1280.2532 2465.2739 -502.36842 1877.8543 -3032.375 0 3900 -3032.392 -3032.392 3.631475 56.064209 -6.0904133 -39.079371 -3032.392 0 4000 -3032.3953 -3032.3953 68.50375 47.849282 340.30065 -182.63868 -3032.3953 0 4100 -3032.3969 -3032.3969 8.7648285 -19.543191 5.0098028 40.827874 -3032.3969 0 4200 -3032.3974 -3032.3974 -18.701131 -10.198217 -5.9762939 -39.928883 -3032.3974 0 4300 -3032.3982 -3032.3982 -782.92503 -1581.4845 -403.77378 -363.51682 -3032.3982 0 4400 -3032.3984 -3032.3984 -3.3457695 -2.1963209 -2.9179882 -4.9229994 -3032.3984 0 4500 -3032.3984 -3032.3984 49.062397 61.00043 128.11372 -41.926956 -3032.3984 0 4600 -3032.3985 -3032.3985 5.2714941 3.8656728 7.5691281 4.3796814 -3032.3985 0 4700 -3032.3985 -3032.3985 2.4930563 22.413055 -2.5870136 -12.346872 -3032.3985 0 4800 -3032.3985 -3032.3985 1.2235231 1.8313079 1.0750782 0.76418321 -3032.3985 0 4900 -3032.3985 -3032.3985 0.049152212 -0.15914482 1.2861544 -0.97955296 -3032.3985 0 5000 -3032.3985 -3032.3985 -0.56698167 -0.13524397 -0.42872913 -1.1369719 -3032.3985 0 5100 -3032.3985 -3032.3985 -0.26817699 0.071453427 -0.64656423 -0.22942017 -3032.3985 0 5200 -3032.3985 -3032.3985 -0.013895771 -0.0037930128 -0.018482164 -0.019412137 -3032.3985 0 5300 -3032.3985 -3032.3985 0.0032227305 0.001486508 0.0066474386 0.0015342449 -3032.3985 0 5400 -3032.3985 -3032.3985 0.013983154 0.025527565 -0.00080867553 0.017230571 -3032.3985 0 5500 -3032.3985 -3032.3985 0.00095570566 0.00061325732 0.0010240891 0.0012297706 -3032.3985 0 5600 -3032.3985 -3032.3985 4.0414179e-05 -9.3096985e-06 3.4967198e-05 9.5585038e-05 -3032.3985 0 5700 -3032.3985 -3032.3985 -3.7259684e-05 -2.4536073e-05 -5.1859989e-05 -3.5382991e-05 -3032.3985 0 5800 -3032.3985 -3032.3985 6.9460675e-07 2.992316e-07 9.217838e-07 8.6280485e-07 -3032.3985 0 5894 -3032.3985 -3032.3985 3.0450258e-07 6.3443546e-07 -2.330217e-07 5.12094e-07 -3032.3985 0 Loop time of 11.2688 on 1 procs for 3138 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 = -2974.12685578 -3032.39845697 -3032.39845697 Force two-norm initial, final = 929.707 8.47752e-10 Force max component initial, final = 838.814 5.99747e-10 Final line search alpha, max atom move = 1 5.99747e-10 Iterations, force evaluations = 3138 6270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4857 | 7.4857 | 7.4857 | 0.0 | 66.43 Neigh | 2.4187 | 2.4187 | 2.4187 | 0.0 | 21.46 Comm | 0.38952 | 0.38952 | 0.38952 | 0.0 | 3.46 Output | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.974 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1260 Dangerous builds = 759 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5894 -3032.4655 -3032.4655 443.27397 598.73166 600.10422 130.98602 -3032.4655 0 5900 -3032.4655 -3032.4655 -20.389483 9.0572769 7.5295072 -77.755232 -3032.4655 0 6000 -3032.4655 -3032.4655 -0.1407212 -0.060755864 -0.16998987 -0.19141787 -3032.4655 0 6100 -3032.4655 -3032.4655 0.017784288 -0.0064113376 0.00026015488 0.059504047 -3032.4655 0 6200 -3032.4655 -3032.4655 0.035027808 -0.067456567 0.045451929 0.12708806 -3032.4655 0 6300 -3032.4655 -3032.4655 -1.6980105e-05 0.00045019518 -0.000552058 5.0922508e-05 -3032.4655 0 6400 -3032.4655 -3032.4655 -2.8701847e-08 4.4381523e-07 5.2203656e-07 -1.0519573e-06 -3032.4655 0 6500 -3032.4655 -3032.4655 -1.0745287e-07 -3.5597219e-07 1.5290811e-07 -1.1929452e-07 -3032.4655 0 6553 -3032.4655 -3032.4655 8.4611013e-08 -4.9391306e-08 1.4323684e-07 1.5998751e-07 -3032.4655 0 Loop time of 1.60704 on 1 procs for 659 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 = -3032.46547038 -3032.46547639 -3032.46547639 Force two-norm initial, final = 0.81277 2.89651e-10 Force max component initial, final = 0.568567 1.51582e-10 Final line search alpha, max atom move = 1 1.51582e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2915 | 1.2915 | 1.2915 | 0.0 | 80.36 Neigh | 0.089931 | 0.089931 | 0.089931 | 0.0 | 5.60 Comm | 0.071725 | 0.071725 | 0.071725 | 0.0 | 4.46 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.05 Other | | 0.153 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6553 -3025.4662 -3025.4662 37025.876 -43904.924 58507.13 96475.423 -3025.4662 0 6600 -3027.0084 -3027.0084 -3180.5734 -2550.7845 -5870.4285 -1120.5072 -3027.0084 0 6700 -3027.0893 -3027.0893 -349.80271 800.56675 -1095.679 -754.2959 -3027.0893 0 6800 -3027.0916 -3027.0916 20.608489 402.78501 138.75504 -479.71458 -3027.0916 0 6900 -3027.0921 -3027.0921 -1.8500056 -0.9191531 -8.2427012 3.6118374 -3027.0921 0 7000 -3027.0921 -3027.0921 -0.45028353 -0.65880402 -0.23873873 -0.45330784 -3027.0921 0 7100 -3027.0921 -3027.0921 -0.12117152 -0.20642769 -0.059775818 -0.097311053 -3027.0921 0 7132 -3027.0921 -3027.0921 0.048575523 0.093265121 0.034433876 0.018027572 -3027.0921 0 Loop time of 1.78058 on 1 procs for 579 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 = -3025.46617809 -3027.09208416 -3027.09208416 Force two-norm initial, final = 118.49 0.000127335 Force max component initial, final = 91.4068 8.85641e-05 Final line search alpha, max atom move = 1 8.85641e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 58.34 Neigh | 0.54568 | 0.54568 | 0.54568 | 0.0 | 30.65 Comm | 0.058317 | 0.058317 | 0.058317 | 0.0 | 3.28 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.03 Other | | 0.137 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 273 Dangerous builds = 171 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7132 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 7132 -3027.0895 -3027.0895 14.626449 -9.8677329 15.066076 38.681002 -3027.0895 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7132 -3027.0895 -3027.0895 14.626449 -9.8677329 15.066076 38.681002 -3027.0895 0 7200 -3027.0895 -3027.0895 1.1198118 0.78278921 1.6779607 0.89868531 -3027.0895 0 7300 -3027.0895 -3027.0895 -0.33361025 -0.26697323 -0.11591383 -0.61794369 -3027.0895 0 7363 -3027.0895 -3027.0895 -0.040275127 -0.51541237 0.37269062 0.021896363 -3027.0895 0 Loop time of 0.59289 on 1 procs for 231 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 = -3027.08946737 -3027.08946772 -3027.08946772 Force two-norm initial, final = 0.0421308 0.00065541 Force max component initial, final = 0.0366921 0.000488911 Final line search alpha, max atom move = 1 0.000488911 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52074 | 0.52074 | 0.52074 | 0.0 | 87.83 Neigh | 0.0075767 | 0.0075767 | 0.0075767 | 0.0 | 1.28 Comm | 0.012391 | 0.012391 | 0.012391 | 0.0 | 2.09 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.04 Other | | 0.05189 | | | 8.75 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: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7363 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 7363 -3027.0887 -3027.0887 4.6918462 -3.7725069 5.2635499 12.584495 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7363 -3027.0887 -3027.0887 4.6918462 -3.7725069 5.2635499 12.584495 -3027.0887 0 7400 -3027.0887 -3027.0887 -0.0039889608 0.049491418 -0.15814609 0.096687788 -3027.0887 0 7500 -3027.0887 -3027.0887 -0.031340996 -0.051201552 -0.0065202218 -0.036301215 -3027.0887 0 7600 -3027.0887 -3027.0887 0.00019301522 0.0016301926 -5.0416083e-07 -0.0010506428 -3027.0887 0 7700 -3027.0887 -3027.0887 0.00066025427 0.0009557231 -0.00018040058 0.0012054403 -3027.0887 0 7800 -3027.0887 -3027.0887 3.339964e-08 -2.333391e-08 3.7151253e-09 1.1981771e-07 -3027.0887 0 7847 -3027.0887 -3027.0887 -4.3886296e-08 -2.2013147e-08 -2.3473519e-08 -8.6172222e-08 -3027.0887 0 Loop time of 1.47734 on 1 procs for 484 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.08865443 -3027.08865446 -3027.08865446 Force two-norm initial, final = 0.0139849 1.73491e-10 Force max component initial, final = 0.0119374 8.17415e-11 Final line search alpha, max atom move = 1 8.17415e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2865 | 1.2865 | 1.2865 | 0.0 | 87.08 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 1.43 Comm | 0.064263 | 0.064263 | 0.064263 | 0.0 | 4.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.04 Other | | 0.1048 | | | 7.09 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7847 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 7847 -3027.0896 -3027.0896 -5.1134395 3.4450519 -5.2478632 -13.537507 -3027.0896 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7847 -3027.0896 -3027.0896 -5.1134395 3.4450519 -5.2478632 -13.537507 -3027.0896 0 7900 -3027.0896 -3027.0896 0.17928057 -0.22774683 0.21846876 0.54711979 -3027.0896 0 8000 -3027.0896 -3027.0896 -0.028198445 -0.012081813 -0.063940615 -0.0085729073 -3027.0896 0 8090 -3027.0896 -3027.0896 -0.0016932308 -0.0050133553 -0.00025823681 0.00019189975 -3027.0896 0 Loop time of 0.364546 on 1 procs for 243 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 = -3027.08964457 -3027.08964461 -3027.08964461 Force two-norm initial, final = 0.0146918 7.07634e-06 Force max component initial, final = 0.0128414 4.75558e-06 Final line search alpha, max atom move = 1 4.75558e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31515 | 0.31515 | 0.31515 | 0.0 | 86.45 Neigh | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.51 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 3.32 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.07 Other | | 0.03514 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8090 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 8090 -3027.0889 -3027.0889 3.7859137 -2.5654819 3.8912701 10.031953 -3027.0889 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8090 -3027.0889 -3027.0889 3.7859137 -2.5654819 3.8912701 10.031953 -3027.0889 0 8100 -3027.0889 -3027.0889 2.8720413 5.6629433 3.1148254 -0.1616449 -3027.0889 0 8200 -3027.0889 -3027.0889 -0.013090443 -0.10898085 0.0012845512 0.068424964 -3027.0889 0 8300 -3027.0889 -3027.0889 -0.00038300569 -0.00030421683 -0.0015566236 0.00071182332 -3027.0889 0 8400 -3027.0889 -3027.0889 -8.719435e-05 -7.6968341e-05 -0.00010766103 -7.6953674e-05 -3027.0889 0 8500 -3027.0889 -3027.0889 7.7418271e-06 2.0259685e-05 1.3598564e-05 -1.0632768e-05 -3027.0889 0 8569 -3027.0889 -3027.0889 -2.8993243e-07 -1.8003725e-07 1.1035228e-07 -8.0011231e-07 -3027.0889 0 Loop time of 1.00879 on 1 procs for 479 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 = -3027.08892409 -3027.08892412 -3027.08892412 Force two-norm initial, final = 0.0108983 7.90344e-10 Force max component initial, final = 0.00951614 7.58973e-10 Final line search alpha, max atom move = 1 7.58973e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85894 | 0.85894 | 0.85894 | 0.0 | 85.15 Neigh | 0.00281 | 0.00281 | 0.00281 | 0.0 | 0.28 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 2.63 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.05 Other | | 0.1198 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8569 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 8569 -3027.0887 -3027.0887 1.3261535 -0.8848332 1.3567154 3.5065782 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8569 -3027.0887 -3027.0887 1.3261535 -0.8848332 1.3567154 3.5065782 -3027.0887 0 8600 -3027.0887 -3027.0887 -0.11797234 -0.17365004 -0.097711032 -0.082555937 -3027.0887 0 8601 -3027.0887 -3027.0887 0.012517229 0.0041106204 0.032679189 0.00076187771 -3027.0887 0 Loop time of 0.056195 on 1 procs for 32 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.08865446 -3027.08865446 -3027.08865446 Force two-norm initial, final = 0.0037967 6.94934e-05 Force max component initial, final = 0.00332628 3.09989e-05 Final line search alpha, max atom move = 1 3.09989e-05 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048378 | 0.048378 | 0.048378 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 3.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.05 Modify | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.07 Other | | 0.005846 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8601 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 8601 -3027.0888 -3027.0888 -1.1227685 0.79480223 -1.1452875 -3.0178203 -3027.0888 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8601 -3027.0888 -3027.0888 -1.1227685 0.79480223 -1.1452875 -3.0178203 -3027.0888 0 8700 -3027.0888 -3027.0888 -0.003658607 -0.0027847534 -0.0034914909 -0.0046995768 -3027.0888 0 8800 -3027.0888 -3027.0888 -1.545314e-06 -1.1997336e-05 5.4712663e-06 1.8901279e-06 -3027.0888 0 8885 -3027.0888 -3027.0888 -2.4380368e-08 9.0918476e-09 2.246346e-08 -1.0469641e-07 -3027.0888 0 Loop time of 0.567437 on 1 procs for 284 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 = -3027.08883567 -3027.08883567 -3027.08883567 Force two-norm initial, final = 0.00330101 1.32777e-10 Force max component initial, final = 0.00286265 9.93132e-11 Final line search alpha, max atom move = 1 9.93132e-11 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48231 | 0.48231 | 0.48231 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 4.65 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.06 Other | | 0.05836 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8885 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 8885 -3027.0887 -3027.0887 0.87533318 -0.60479615 0.90583262 2.3249631 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8885 -3027.0887 -3027.0887 0.87533318 -0.60479615 0.90583262 2.3249631 -3027.0887 0 8900 -3027.0887 -3027.0887 -0.072268623 0.045442482 -0.00503962 -0.25720873 -3027.0887 0 9000 -3027.0887 -3027.0887 -9.0303259e-05 -3.353214e-05 -6.5361034e-05 -0.0001720166 -3027.0887 0 9049 -3027.0887 -3027.0887 6.7465103e-05 2.8379122e-05 7.5329708e-05 9.868648e-05 -3027.0887 0 Loop time of 0.370537 on 1 procs for 164 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 = -3027.08868871 -3027.08868871 -3027.08868871 Force two-norm initial, final = 0.00254282 2.05524e-07 Force max component initial, final = 0.00220542 9.36123e-08 Final line search alpha, max atom move = 1 9.36123e-08 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32949 | 0.32949 | 0.32949 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098736 | 0.0098736 | 0.0098736 | 0.0 | 2.66 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.06 Other | | 0.0309 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9049 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 9049 -3027.0887 -3027.0887 0.2600382 -0.18588143 0.27223079 0.69376523 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9049 -3027.0887 -3027.0887 0.2600382 -0.18588143 0.27223079 0.69376523 -3027.0887 0 9100 -3027.0887 -3027.0887 -0.0012342174 -0.0011919495 -0.0014467077 -0.0010639952 -3027.0887 0 9200 -3027.0887 -3027.0887 -5.094897e-07 4.2821419e-06 9.1028215e-06 -1.4913432e-05 -3027.0887 0 9251 -3027.0887 -3027.0887 -7.0934722e-07 -8.0580741e-07 8.7668267e-08 -1.4099025e-06 -3027.0887 0 Loop time of 0.487631 on 1 procs for 202 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 = -3027.08865446 -3027.08865446 -3027.08865446 Force two-norm initial, final = 0.000769816 1.54738e-09 Force max component initial, final = 0.000658094 1.33741e-09 Final line search alpha, max atom move = 1 1.33741e-09 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41279 | 0.41279 | 0.41279 | 0.0 | 84.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 2.38 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.05 Other | | 0.06291 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9251 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 9251 -3027.0887 -3027.0887 -0.35539194 0.23296905 -0.36151385 -0.93763102 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9251 -3027.0887 -3027.0887 -0.35539194 0.23296905 -0.36151385 -0.93763102 -3027.0887 0 9300 -3027.0887 -3027.0887 0.045976356 0.032145397 0.11471436 -0.0089306915 -3027.0887 0 9400 -3027.0887 -3027.0887 0.00012549363 5.585225e-05 0.00014400276 0.00017662589 -3027.0887 0 9500 -3027.0887 -3027.0887 2.5330777e-05 1.6421932e-05 9.7920966e-06 4.9778302e-05 -3027.0887 0 9563 -3027.0887 -3027.0887 -8.7559458e-06 -5.501879e-06 -7.2543237e-06 -1.3511635e-05 -3027.0887 0 Loop time of 0.971087 on 1 procs for 312 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 = -3027.08873293 -3027.08873293 -3027.08873293 Force two-norm initial, final = 0.0010118 1.60317e-08 Force max component initial, final = 0.000889421 1.28169e-08 Final line search alpha, max atom move = 1 1.28169e-08 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78248 | 0.78248 | 0.78248 | 0.0 | 80.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0421 | 0.0421 | 0.0421 | 0.0 | 4.34 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.015963 | 0.015963 | 0.015963 | 0.0 | 1.64 Other | | 0.1305 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9563 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 9563 -3027.0887 -3027.0887 0.25460792 -0.16885114 0.25995944 0.67271546 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9563 -3027.0887 -3027.0887 0.25460792 -0.16885114 0.25995944 0.67271546 -3027.0887 0 9600 -3027.0887 -3027.0887 -0.00056906468 0.0036118238 -0.0033174796 -0.0020015383 -3027.0887 0 9661 -3027.0887 -3027.0887 0.00018483741 0.00030678443 -0.0006492533 0.00089698111 -3027.0887 0 Loop time of 0.289303 on 1 procs for 98 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 = -3027.08867961 -3027.08867961 -3027.08867961 Force two-norm initial, final = 0.000727431 1.09419e-06 Force max component initial, final = 0.000638126 8.50861e-07 Final line search alpha, max atom move = 1 8.50861e-07 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23498 | 0.23498 | 0.23498 | 0.0 | 81.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050764 | 0.0050764 | 0.0050764 | 0.0 | 1.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.04 Other | | 0.04911 | | | 16.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9661 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 9661 -3027.0887 -3027.0887 0.10096074 -0.063818519 0.10089953 0.2658012 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9661 -3027.0887 -3027.0887 0.10096074 -0.063818519 0.10089953 0.2658012 -3027.0887 0 9700 -3027.0887 -3027.0887 0.0014990086 -0.01450797 0.015475476 0.0035295206 -3027.0887 0 9800 -3027.0887 -3027.0887 2.3934689e-06 6.046929e-06 1.1445868e-06 -1.1109002e-08 -3027.0887 0 9900 -3027.0887 -3027.0887 -9.8166902e-08 -6.6653838e-08 -1.9886139e-07 -2.8985475e-08 -3027.0887 0 9989 -3027.0887 -3027.0887 1.3893085e-07 6.569027e-08 1.5640773e-07 1.9469454e-07 -3027.0887 0 Loop time of 0.963101 on 1 procs for 328 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 = -3027.08865446 -3027.08865446 -3027.08865446 Force two-norm initial, final = 0.000285454 2.50051e-10 Force max component initial, final = 0.000252134 1.84684e-10 Final line search alpha, max atom move = 1 1.84684e-10 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88194 | 0.88194 | 0.88194 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 1.71 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.04 Other | | 0.06422 | | | 6.67 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9989 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 9989 -3027.0887 -3027.0887 -0.05306466 0.040594637 -0.056868434 -0.14292018 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9989 -3027.0887 -3027.0887 -0.05306466 0.040594637 -0.056868434 -0.14292018 -3027.0887 0 10000 -3027.0887 -3027.0887 0.0010379441 0.0049870483 0.003744217 -0.005617433 -3027.0887 0 10100 -3027.0887 -3027.0887 6.1372622e-06 -3.1373039e-05 4.1718608e-05 8.0662183e-06 -3027.0887 0 10136 -3027.0887 -3027.0887 3.34224e-07 3.63883e-07 3.171922e-07 3.215968e-07 -3027.0887 0 Loop time of 0.488627 on 1 procs for 147 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 = -3027.0886575 -3027.0886575 -3027.0886575 Force two-norm initial, final = 0.000165222 1.43111e-09 Force max component initial, final = 0.000135572 3.45173e-10 Final line search alpha, max atom move = 1 3.45173e-10 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39489 | 0.39489 | 0.39489 | 0.0 | 80.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032751 | 0.032751 | 0.032751 | 0.0 | 6.70 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.04 Other | | 0.06075 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10136 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 10136 -3027.0887 -3027.0887 0.045762858 -0.03338695 0.048236829 0.1224387 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -3027.0887 -3027.0887 0.045762858 -0.03338695 0.048236829 0.1224387 -3027.0887 0 10200 -3027.0887 -3027.0887 6.926375e-06 0.00015453522 -0.00020573108 7.1974989e-05 -3027.0887 0 10300 -3027.0887 -3027.0887 6.3648045e-08 1.1678947e-06 -6.6737204e-07 -3.095785e-07 -3027.0887 0 10343 -3027.0887 -3027.0887 -3.3680278e-07 -4.5460016e-07 3.734366e-08 -5.9315183e-07 -3027.0887 0 Loop time of 0.474601 on 1 procs for 207 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 = -3027.08865246 -3027.08865246 -3027.08865246 Force two-norm initial, final = 0.000137286 7.31954e-10 Force max component initial, final = 0.000116143 5.62654e-10 Final line search alpha, max atom move = 1 5.62654e-10 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42585 | 0.42585 | 0.42585 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 2.49 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.05 Other | | 0.03662 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10343 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 10343 -3027.0887 -3027.0887 0.0073020094 -0.0072077817 0.0086321871 0.020481623 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10343 -3027.0887 -3027.0887 0.0073020094 -0.0072077817 0.0086321871 0.020481623 -3027.0887 0 10354 -3027.0887 -3027.0887 -3.8902665e-05 -0.0018987704 0.0018250058 -4.2943387e-05 -3027.0887 0 Loop time of 0.0207441 on 1 procs for 11 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 = -3027.08865446 -3027.08865446 -3027.08865446 Force two-norm initial, final = 3.09622e-05 2.97055e-06 Force max component initial, final = 1.94285e-05 1.80114e-06 Final line search alpha, max atom move = 1 1.80114e-06 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017684 | 0.017684 | 0.017684 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 3.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.07 Other | | 0.002331 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10354 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 10354 -3027.0887 -3027.0887 0.0011174486 -0.0015676044 0.002459472 0.0024604783 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10354 -3027.0887 -3027.0887 0.0011174486 -0.0015676044 0.002459472 0.0024604783 -3027.0887 0 10400 -3027.0887 -3027.0887 4.0703548e-06 -0.00013215175 -0.00015777817 0.00030214099 -3027.0887 0 10412 -3027.0887 -3027.0887 5.6080793e-05 5.8073528e-05 5.6328611e-05 5.3840238e-05 -3027.0887 0 Loop time of 0.0914831 on 1 procs for 58 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 = -3027.08865258 -3027.08865258 -3027.08865258 Force two-norm initial, final = 9.6537e-06 1.00953e-07 Force max component initial, final = 3.07819e-06 5.50876e-08 Final line search alpha, max atom move = 1 5.50876e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078714 | 0.078714 | 0.078714 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031781 | 0.0031781 | 0.0031781 | 0.0 | 3.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.07 Other | | 0.0095 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10412 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 10412 -3027.0887 -3027.0887 -0.0084026102 0.0069342288 -0.0092102847 -0.022931775 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10412 -3027.0887 -3027.0887 -0.0084026102 0.0069342288 -0.0092102847 -0.022931775 -3027.0887 0 10500 -3027.0887 -3027.0887 -9.8782644e-06 -1.1852227e-05 -1.3948245e-05 -3.8343208e-06 -3027.0887 0 10600 -3027.0887 -3027.0887 5.8517446e-07 -7.2755591e-08 1.2764817e-06 5.5179724e-07 -3027.0887 0 10611 -3027.0887 -3027.0887 -4.2611167e-08 -8.8855396e-08 -2.3007817e-08 -1.5970289e-08 -3027.0887 0 Loop time of 0.308185 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.08865246 -3027.08865246 -3027.08865246 Force two-norm initial, final = 2.7893e-05 1.35874e-10 Force max component initial, final = 2.17527e-05 8.42867e-11 Final line search alpha, max atom move = 1 8.42867e-11 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26488 | 0.26488 | 0.26488 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010735 | 0.010735 | 0.010735 | 0.0 | 3.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.06 Other | | 0.03233 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10611 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 10611 -3027.0887 -3027.0887 -0.018073772 0.013421055 -0.019167719 -0.048474653 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10611 -3027.0887 -3027.0887 -0.018073772 0.013421055 -0.019167719 -0.048474653 -3027.0887 0 10700 -3027.0887 -3027.0887 -3.0876827e-05 -8.070469e-05 -4.6093733e-05 3.4167943e-05 -3027.0887 0 10797 -3027.0887 -3027.0887 8.1667452e-08 5.0312181e-08 1.4127203e-07 5.3418144e-08 -3027.0887 0 Loop time of 0.426429 on 1 procs for 186 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 = -3027.0886541 -3027.0886541 -3027.0886541 Force two-norm initial, final = 5.49236e-05 1.7716e-10 Force max component initial, final = 4.59822e-05 1.34008e-10 Final line search alpha, max atom move = 1 1.34008e-10 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38352 | 0.38352 | 0.38352 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 2.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.05 Other | | 0.03218 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10797 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 10797 -3027.0887 -3027.0887 0.01023883 -0.0075286485 0.010821629 0.027423509 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10797 -3027.0887 -3027.0887 0.01023883 -0.0075286485 0.010821629 0.027423509 -3027.0887 0 10800 -3027.0887 -3027.0887 -0.0019486147 0.02076442 -0.04932163 0.022711366 -3027.0887 0 10900 -3027.0887 -3027.0887 -1.3933502e-06 2.0371995e-07 -1.372003e-06 -3.0117675e-06 -3027.0887 0 10931 -3027.0887 -3027.0887 2.5631837e-08 5.4398817e-08 4.9271465e-08 -2.6774772e-08 -3027.0887 0 Loop time of 0.209856 on 1 procs for 134 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 = -3027.08865306 -3027.08865306 -3027.08865306 Force two-norm initial, final = 3.08875e-05 2.28106e-10 Force max component initial, final = 2.60135e-05 5.16018e-11 Final line search alpha, max atom move = 1 5.16018e-11 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18038 | 0.18038 | 0.18038 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071995 | 0.0071995 | 0.0071995 | 0.0 | 3.43 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.07 Other | | 0.02208 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10931 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 10931 -3027.0887 -3027.0887 0.0078350131 -0.005892397 0.0083462643 0.021051172 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10931 -3027.0887 -3027.0887 0.0078350131 -0.005892397 0.0083462643 0.021051172 -3027.0887 0 11000 -3027.0887 -3027.0887 1.2918129e-05 1.0195562e-05 1.1722789e-05 1.6836036e-05 -3027.0887 0 11100 -3027.0887 -3027.0887 9.0806925e-09 -1.4169091e-08 1.8259636e-08 2.3151532e-08 -3027.0887 0 11102 -3027.0887 -3027.0887 3.7597797e-07 6.7577959e-07 9.4670626e-08 3.574837e-07 -3027.0887 0 Loop time of 0.573604 on 1 procs for 171 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 = -3027.08865246 -3027.08865246 -3027.08865246 Force two-norm initial, final = 2.40483e-05 7.32617e-10 Force max component initial, final = 1.99688e-05 6.41033e-10 Final line search alpha, max atom move = 1 6.41033e-10 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50288 | 0.50288 | 0.50288 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 4.60 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.04 Other | | 0.04407 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11102 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 11102 -3027.0887 -3027.0887 0.0054316035 -0.0042555265 0.0058710386 0.014679298 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11102 -3027.0887 -3027.0887 0.0054316035 -0.0042555265 0.0058710386 0.014679298 -3027.0887 0 11200 -3027.0887 -3027.0887 -9.3047251e-07 -6.174489e-07 4.147106e-07 -2.5886793e-06 -3027.0887 0 11266 -3027.0887 -3027.0887 -7.7270575e-08 -9.4761237e-08 -6.6357399e-08 -7.0693089e-08 -3027.0887 0 Loop time of 0.327395 on 1 procs for 164 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 = -3027.0886523 -3027.0886523 -3027.0886523 Force two-norm initial, final = 1.72862e-05 1.54676e-10 Force max component initial, final = 1.39245e-05 8.98889e-11 Final line search alpha, max atom move = 1 8.98889e-11 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27871 | 0.27871 | 0.27871 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089433 | 0.0089433 | 0.0089433 | 0.0 | 2.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.07 Other | | 0.03949 | | | 12.06 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11266 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 11266 -3027.0887 -3027.0887 0.0030273888 -0.0026200502 0.0033956054 0.0083066112 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11266 -3027.0887 -3027.0887 0.0030273888 -0.0026200502 0.0033956054 0.0083066112 -3027.0887 0 11300 -3027.0887 -3027.0887 7.2558746e-05 2.7139998e-05 0.00010543865 8.509759e-05 -3027.0887 0 11400 -3027.0887 -3027.0887 8.4290837e-07 3.7187621e-07 -1.4466639e-07 2.3015153e-06 -3027.0887 0 11463 -3027.0887 -3027.0887 2.4276435e-07 1.4769768e-07 3.8073297e-07 1.998624e-07 -3027.0887 0 Loop time of 0.585045 on 1 procs for 197 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.08865258 -3027.08865258 -3027.08865258 Force two-norm initial, final = 1.07469e-05 4.39988e-10 Force max component initial, final = 7.87951e-06 3.61157e-10 Final line search alpha, max atom move = 1 3.61157e-10 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4693 | 0.4693 | 0.4693 | 0.0 | 80.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022497 | 0.022497 | 0.022497 | 0.0 | 3.85 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.04 Other | | 0.093 | | | 15.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11463 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 11463 -3027.0887 -3027.0887 -0.0012130198 0.0011055937 -0.0013880464 -0.0033566066 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11463 -3027.0887 -3027.0887 -0.0012130198 0.0011055937 -0.0013880464 -0.0033566066 -3027.0887 0 11500 -3027.0887 -3027.0887 8.6250259e-06 -4.0097059e-05 -2.7682575e-05 9.3654711e-05 -3027.0887 0 11588 -3027.0887 -3027.0887 5.2196469e-07 5.9674931e-07 3.5472617e-07 6.1441859e-07 -3027.0887 0 Loop time of 0.342287 on 1 procs for 125 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 = -3027.08865238 -3027.08865238 -3027.08865238 Force two-norm initial, final = 4.60143e-06 9.22323e-10 Force max component initial, final = 3.18402e-06 5.82827e-10 Final line search alpha, max atom move = 1 5.82827e-10 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29482 | 0.29482 | 0.29482 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 4.93 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Other | | 0.03044 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11588 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 11588 -3027.0887 -3027.0887 -0.0018136804 0.0015151069 -0.0020068908 -0.0049492573 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11588 -3027.0887 -3027.0887 -0.0018136804 0.0015151069 -0.0020068908 -0.0049492573 -3027.0887 0 11600 -3027.0887 -3027.0887 6.7631123e-05 -0.0016534484 0.00047421531 0.0013821265 -3027.0887 0 11700 -3027.0887 -3027.0887 -7.755254e-07 -1.3758515e-06 2.6726263e-07 -1.2179873e-06 -3027.0887 0 11708 -3027.0887 -3027.0887 -4.2259169e-07 -4.8349384e-07 -8.729962e-08 -6.969816e-07 -3027.0887 0 Loop time of 0.398456 on 1 procs for 120 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3027.0886523 -3027.0886523 -3027.0886523 Force two-norm initial, final = 6.17016e-06 8.69049e-10 Force max component initial, final = 4.69478e-06 6.61145e-10 Final line search alpha, max atom move = 1 6.61145e-10 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34572 | 0.34572 | 0.34572 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067167 | 0.0067167 | 0.0067167 | 0.0 | 1.69 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Other | | 0.04584 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11708 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 11708 -3027.0887 -3027.0887 -0.0024155661 0.0019230862 -0.0026261493 -0.0065436352 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11708 -3027.0887 -3027.0887 -0.0024155661 0.0019230862 -0.0026261493 -0.0065436352 -3027.0887 0 11800 -3027.0887 -3027.0887 -5.3010903e-08 6.0214574e-07 -3.9841845e-07 -3.6276e-07 -3027.0887 0 11869 -3027.0887 -3027.0887 -3.3544346e-09 7.7112666e-08 -6.5380273e-08 -2.1795696e-08 -3027.0887 0 Loop time of 0.511228 on 1 procs for 161 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 = -3027.08865232 -3027.08865232 -3027.08865232 Force two-norm initial, final = 7.81008e-06 1.23399e-10 Force max component initial, final = 6.20718e-06 7.31478e-11 Final line search alpha, max atom move = 1 7.31478e-11 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47526 | 0.47526 | 0.47526 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008852 | 0.008852 | 0.008852 | 0.0 | 1.73 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.04 Other | | 0.02691 | | | 5.26 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11869 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 11869 -3027.0887 -3027.0887 0.0012826858 -0.0010128414 0.001390319 0.0034705799 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11869 -3027.0887 -3027.0887 0.0012826858 -0.0010128414 0.001390319 0.0034705799 -3027.0887 0 11900 -3027.0887 -3027.0887 -3.1466119e-06 1.0868463e-05 -1.9366474e-05 -9.4182482e-07 -3027.0887 0 12000 -3027.0887 -3027.0887 5.3036515e-06 6.5841121e-06 3.5739053e-07 8.9694519e-06 -3027.0887 0 12100 -3027.0887 -3027.0887 -3.1856252e-07 2.7874546e-07 6.8920407e-07 -1.9236371e-06 -3027.0887 0 12164 -3027.0887 -3027.0887 -3.6183449e-08 -6.3476535e-08 -6.9670769e-08 2.4596958e-08 -3027.0887 0 Loop time of 0.91503 on 1 procs for 295 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 = -3027.0886523 -3027.0886523 -3027.0886523 Force two-norm initial, final = 4.11266e-06 1.04297e-10 Force max component initial, final = 3.29213e-06 6.60885e-11 Final line search alpha, max atom move = 1 6.60885e-11 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78937 | 0.78937 | 0.78937 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 1.75 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.03 Other | | 0.1092 | | | 11.93 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12164 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 12164 -3027.0887 -3027.0887 0.0011324173 -0.00091071647 0.0012356089 0.0030723594 -3027.0887 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12164 -3027.0887 -3027.0887 0.0011324173 -0.00091071647 0.0012356089 0.0030723594 -3027.0887 0 12200 -3027.0887 -3027.0887 -5.0662525e-05 8.4930499e-06 0.00015214215 -0.00031262277 -3027.0887 0 12203 -3027.0887 -3027.0887 5.3040591e-06 1.7446379e-05 -7.0139206e-06 5.4797191e-06 -3027.0887 0 Loop time of 0.126443 on 1 procs for 39 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 = -3027.0886523 -3027.0886523 -3027.0886523 Force two-norm initial, final = 3.6979e-06 3.04629e-08 Force max component initial, final = 2.91439e-06 1.65493e-08 Final line search alpha, max atom move = 1 1.65493e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089563 | 0.089563 | 0.089563 | 0.0 | 70.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 1.66 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.04 Other | | 0.03471 | | | 27.45 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:38 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 ***********************************************************